data_1uh6_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 1uh6 _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -92.7 153.74 18.76 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.481 1.113 . . . . 0.0 110.4 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -98.53 125.59 43.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.957 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 8.2 pt -139.24 141.73 35.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.295 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -89.91 132.92 35.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.285 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 4.8 m -111.98 150.18 14.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.299 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 62.0 t -120.62 109.29 25.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 52.2 m -90.4 104.58 17.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.118 . . . . 0.0 108.253 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 8.3 m-80 -75.2 101.12 4.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.28 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.279 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 7.5 mtmm . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 68.9 t -133.86 117.91 27.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.258 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 72.0 mtt180 -103.45 151.05 23.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 110.296 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 92.3 t -146.76 153.94 12.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.327 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 22.3 mtmt -107.94 127.54 53.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 0.0 109.297 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . 0.434 ' SG ' ' CD1' ' A' ' 54' ' ' LEU . 1.3 p -152.49 173.16 15.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.447 1.092 . . . . 0.0 108.314 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 31.1 m-80 -116.89 165.42 13.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.25 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 37.0 p -67.22 -19.7 65.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 110.425 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -69.05 -27.41 65.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.137 . . . . 0.0 109.294 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 35.0 m-20 -87.96 127.75 35.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 11.6 p -82.92 171.61 13.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 110.406 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' ILE . . . . . 0.462 ' CG2' ' HE3' ' A' ' 55' ' ' LYS . 14.4 mm -45.71 -49.98 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.322 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -50.08 -58.09 9.16 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.538 1.149 . . . . 0.0 111.025 179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -54.97 -42.78 72.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.44 0.729 . . . . 0.0 109.299 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' LEU . . . . . 0.434 ' CD1' ' SG ' ' A' ' 45' ' ' CYS . 15.1 tp -61.94 -54.14 45.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . 0.462 ' HE3' ' CG2' ' A' ' 51' ' ' ILE . 73.5 mttt -48.49 -44.82 36.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.408 ' HA ' ' CB ' ' A' ' 66' ' ' TRP . 29.9 mttt -51.18 -53.22 36.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.447 ' O ' ' N ' ' A' ' 60' ' ' ALA . 59.8 mt -55.6 -56.42 20.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.333 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 12.9 mt -44.98 -58.59 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.365 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . 0.481 ' CB ' ' O ' ' A' ' 64' ' ' THR . . . -55.22 -28.68 54.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 179.95 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -76.46 -39.52 53.06 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.461 1.1 . . . . 0.0 109.321 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 61' ' ' GLN . . . . . 0.428 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.3 OUTLIER -73.49 -51.4 17.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 110.313 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 39.9 p -74.52 -42.23 59.26 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 110.403 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 116.47 -11.79 16.25 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.467 1.104 . . . . 0.0 110.99 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 64' ' ' THR . . . . . 0.481 ' O ' ' CB ' ' A' ' 59' ' ' ALA . 9.0 p -65.8 179.92 0.79 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 0.771 . . . . 0.0 110.399 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.49 135.56 34.62 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.485 1.116 . . . . 0.0 110.302 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 66' ' ' TRP . . . . . 0.408 ' CB ' ' HA ' ' A' ' 56' ' ' LYS . 20.6 p-90 -58.11 -20.13 37.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 107.968 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.4 p-10 -97.18 13.72 28.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.439 1.087 . . . . 0.0 109.296 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 6.7 mttp -134.29 35.13 3.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 62.7 mt -133.74 123.97 46.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.293 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 5.0 t -122.27 128.0 75.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.103 . . . . 0.0 109.269 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -107.61 115.17 29.66 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.542 1.151 . . . . 0.0 109.304 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 3.0 mtpm? -124.8 153.27 42.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.441 ' O ' ' N ' ' A' ' 75' ' ' TYR . 5.2 tptp -134.0 104.28 6.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 11.3 m95 65.61 -79.54 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.543 1.152 . . . . 0.0 108.006 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . 0.441 ' N ' ' O ' ' A' ' 73' ' ' LYS . 1.6 t80 -149.24 33.43 0.73 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 110.989 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 4.3 m -119.34 133.25 55.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 0.0 110.382 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.4 mt -96.32 135.16 31.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 78' ' ' PHE . . . . . 0.794 ' CD2' ' CE2' ' A' ' 87' ' ' TYR . 10.1 m-85 -100.49 120.67 40.35 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.456 1.098 . . . . 0.0 110.997 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 32.0 mmtt -80.42 176.86 9.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 109.315 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.7 p-10 -97.32 6.54 48.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 1.1 . . . . 0.0 109.329 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -113.32 0.14 14.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.599 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.549 ' CG1' ' CE2' ' A' ' 87' ' ' TYR . 15.6 t -109.35 118.26 56.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 109.342 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 12.8 p -87.61 -176.67 5.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 109.998 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 84' ' ' LEU . . . . . 0.46 HD12 ' CD1' ' A' ' 89' ' ' ILE . 0.2 OUTLIER -75.44 -28.73 59.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.292 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -61.99 -22.97 63.15 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.49 1.119 . . . . 0.0 110.984 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 49.7 m-20 -87.29 -36.53 17.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 0.743 . . . . 0.0 109.285 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 87' ' ' TYR . . . . . 0.794 ' CE2' ' CD2' ' A' ' 78' ' ' PHE . 6.5 m-85 -88.36 -5.73 58.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.132 . . . . 0.0 111.015 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . 0.444 ' N ' ' O ' ' A' ' 84' ' ' LEU . 0.0 OUTLIER 51.74 26.18 3.32 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.481 1.113 . . . . 0.0 110.268 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.46 ' CD1' HD12 ' A' ' 84' ' ' LEU . 8.1 mt -40.93 133.23 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -95.09 149.38 21.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.634 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -61.32 100.13 0.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.327 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 114.61 27.44 3.3 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.477 1.11 . . . . 0.0 111.015 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 3.6 ttt -81.03 124.1 28.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 0.767 . . . . 0.0 111.0 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 6.4 m-80 -88.07 117.41 26.93 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 95' ' ' LEU . . . . . . . . . . . . . 3.0 mt -118.49 151.76 37.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.558 1.161 . . . . 0.0 109.298 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . 0.524 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 3.3 mm-40 -76.91 112.18 13.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 110.3 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 97' ' ' LEU . . . . . . . . . . . . . 1.4 tp -89.34 125.64 35.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.103 . . . . 0.0 109.285 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 98' ' ' TYR . . . . . 0.524 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 22.8 m-85 -134.96 145.34 48.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 110.999 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 32.4 m-85 -107.54 139.21 42.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 110.995 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 10.7 mm100 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 110.323 179.995 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -80.09 153.44 28.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.378 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' MET . . . . . 0.438 ' CE ' ' O ' ' A' ' 45' ' ' CYS . 0.0 OUTLIER -97.36 136.66 37.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.982 179.987 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 8.1 pt -146.35 159.3 10.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.117 . . . . 0.0 109.303 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.409 ' OE1' ' N ' ' A' ' 44' ' ' LYS . 1.3 tt0 -125.02 127.95 47.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.446 ' CG2' HD12 ' A' ' 54' ' ' LEU . 16.2 m -107.2 174.74 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.117 . . . . 0.0 109.303 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . 0.466 ' CG1' ' HG2' ' A' ' 40' ' ' LYS . 99.5 t -127.24 134.96 64.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.546 1.154 . . . . 0.0 109.257 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.419 ' HB3' ' CD2' ' A' ' 97' ' ' LEU . 8.7 m -112.56 117.66 32.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 108.303 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 21.7 m-80 -92.11 102.63 15.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 109.245 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 1.5 p30 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.296 179.983 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . 0.466 ' HG2' ' CG1' ' A' ' 32' ' ' VAL . 3.8 mttt . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 24.5 t -116.83 104.54 16.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 0.0 109.328 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 5.2 mtm180 -88.56 133.12 34.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 110.288 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 69.3 t -135.54 139.53 46.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.433 1.083 . . . . 0.0 109.282 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . 0.409 ' N ' ' OE1' ' A' ' 30' ' ' GLU . 18.9 mtmt -82.24 139.13 34.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . 0.438 ' O ' ' CE ' ' A' ' 28' ' ' MET . 1.4 p -148.7 173.08 13.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 108.311 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . 0.425 ' OD1' ' CB ' ' A' ' 49' ' ' ASP . 0.2 OUTLIER -123.65 147.79 47.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.292 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 17.0 p -60.94 -26.8 67.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.395 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 5.3 t70 -71.74 -27.7 63.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 109.318 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' ASP . . . . . 0.425 ' CB ' ' OD1' ' A' ' 46' ' ' ASN . 3.0 m-20 -76.68 175.1 9.66 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.125 . . . . 0.0 109.326 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' THR . . . . . 0.422 ' O ' ' N ' ' A' ' 53' ' ' ASP . 38.2 p -127.87 161.45 29.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.374 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 39.3 mm -42.02 -44.21 0.96 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.283 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -52.64 -43.75 59.61 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.47 1.106 . . . . 0.0 110.988 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . 0.422 ' N ' ' O ' ' A' ' 50' ' ' THR . 80.8 m-20 -69.11 -28.34 66.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 0.78 . . . . 0.0 109.302 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' LEU . . . . . 0.446 HD12 ' CG2' ' A' ' 31' ' ' VAL . 56.2 tp -70.39 -50.96 33.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 83.6 mttt -50.29 -45.95 54.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.402 ' HA ' ' CB ' ' A' ' 66' ' ' TRP . 20.0 mttt -53.95 -51.12 64.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.445 1.09 . . . . 0.0 109.26 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.418 ' O ' ' N ' ' A' ' 61' ' ' GLN . 23.1 mt -57.35 -56.02 27.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 1.112 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 41.1 mt -45.14 -63.59 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.297 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 63' ' ' GLY . . . -49.88 -28.23 6.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.409 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -77.75 -40.22 41.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.086 . . . . 0.0 109.321 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 61' ' ' GLN . . . . . 0.418 ' N ' ' O ' ' A' ' 57' ' ' LEU . 1.2 mm-40 -72.24 -41.67 66.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 110.277 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 45.2 p -83.91 -51.54 7.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.41 1.069 . . . . 0.0 110.395 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 63' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' A' ' 59' ' ' ALA . . . 125.72 -10.16 7.58 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.535 1.147 . . . . 0.0 111.023 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 14.7 p -67.37 -172.16 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 0.776 . . . . 0.0 110.41 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -97.65 136.73 37.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 110.309 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 66' ' ' TRP . . . . . 0.402 ' CB ' ' HA ' ' A' ' 56' ' ' LYS . 28.0 p-90 -61.53 -18.84 60.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 107.954 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 3.1 p-10 -98.71 18.47 16.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 6.6 mttm -137.65 35.03 2.44 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 109.273 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 60.8 mt -133.41 124.19 48.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 109.259 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.3 t -120.12 121.72 66.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.263 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . 0.402 ' CD1' ' HB2' ' A' ' 95' ' ' LEU . 1.8 mm? -103.92 114.69 29.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 3.2 mttm -123.25 148.91 45.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.283 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.443 ' HD3' ' CD1' ' A' ' 95' ' ' LEU . 4.2 tptp -124.33 97.48 5.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 22.1 m95 64.84 -85.12 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.148 . . . . 0.0 107.993 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 8.1 m-85 -121.75 -40.62 2.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.973 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 8.9 m -64.92 152.64 42.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 110.4 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.7 mp -114.32 139.15 41.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.34 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 78' ' ' PHE . . . . . 0.52 ' CE2' HD13 ' A' ' 95' ' ' LEU . 3.4 m-30 -89.57 107.11 18.89 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.148 . . . . 0.0 111.006 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 51.9 mmtt -65.77 157.91 29.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -86.9 -9.01 56.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.356 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 3.6 p-80 -101.14 7.82 43.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.576 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . . . . . . . . . 85.9 t -112.75 118.59 58.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.324 179.926 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.9 p -70.33 164.38 24.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 109.993 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 84' ' ' LEU . . . . . 0.468 ' CD2' HD12 ' A' ' 89' ' ' ILE . 1.9 mp -69.47 -37.14 77.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.265 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -61.65 -19.79 58.61 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.463 1.102 . . . . 0.0 110.994 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 70.2 m-20 -81.94 -48.82 11.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 0.752 . . . . 0.0 109.292 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 87' ' ' TYR . . . . . . . . . . . . . 5.4 m-85 -72.49 -9.52 58.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 0.0 110.975 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 67.02 32.78 6.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 110.255 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.468 HD12 ' CD2' ' A' ' 84' ' ' LEU . 71.7 mt -58.96 140.28 17.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.365 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 45.9 m-70 -105.04 155.45 18.96 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 109.607 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 91' ' ' ASP . . . . . 0.405 ' O ' ' CG ' ' A' ' 91' ' ' ASP . 12.1 p-10 -65.87 83.9 0.08 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.581 1.176 . . . . 0.0 109.356 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 133.71 43.75 0.13 Allowed Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.464 1.102 . . . . 0.0 111.028 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 2.5 ttt -95.73 137.13 35.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 0.757 . . . . 0.0 110.968 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 -105.67 105.48 15.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.152 . . . . 0.0 109.343 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 95' ' ' LEU . . . . . 0.539 ' N ' ' CD2' ' A' ' 95' ' ' LEU . 0.4 OUTLIER -102.31 152.53 20.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.3 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . 0.515 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 66.7 mt-10 -68.94 109.46 3.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.122 . . . . 0.0 110.274 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 97' ' ' LEU . . . . . 0.419 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 4.6 tp -88.53 123.11 32.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.291 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 98' ' ' TYR . . . . . 0.515 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 18.5 m-85 -139.85 154.12 47.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.416 1.073 . . . . 0.0 111.021 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 25.3 m-85 -115.82 133.53 55.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.598 1.186 . . . . 0.0 110.983 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 23.6 mm-40 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 110.322 -179.997 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 3.3 m -85.91 155.26 21.0 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.15 . . . . 0.0 110.453 179.933 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -95.17 126.72 40.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 110.986 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 9.5 pt -138.55 142.68 34.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.335 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.436 ' O ' ' N ' ' A' ' 92' ' ' GLY . 2.3 tt0 -108.14 129.29 55.17 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 110.323 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 25.7 m -97.89 174.38 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.245 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 86.2 t -133.01 99.41 3.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 109.32 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.468 ' HB3' ' CD2' ' A' ' 97' ' ' LEU . 56.5 m -77.85 114.16 16.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 108.342 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 3.5 m-80 -84.73 99.9 11.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.581 1.175 . . . . 0.0 109.284 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 46.8 p30 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 109.302 179.995 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.2 mtmt . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 20.9 t -130.07 129.57 65.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.108 . . . . 0.0 109.278 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 80.2 mtt180 -109.58 126.46 53.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 110.252 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 79.4 t -126.34 140.12 49.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.0 mttt -87.18 132.86 33.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.546 1.154 . . . . 0.0 109.305 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.4 p -152.49 173.27 15.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 108.326 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 20.4 m-80 -124.98 164.22 20.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.263 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 29.2 p -68.74 -21.07 64.4 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.128 . . . . 0.0 110.413 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 39.2 t0 -68.9 -26.35 65.05 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.279 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -91.1 135.48 33.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.258 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 51' ' ' ILE . 30.4 p -86.58 163.35 17.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.404 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' ILE . . . . . 0.403 ' C ' ' O ' ' A' ' 50' ' ' THR . 5.2 mm -39.85 -51.45 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -46.89 -55.33 8.45 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.501 1.126 . . . . 0.0 110.988 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -56.95 -40.87 77.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 0.767 . . . . 0.0 109.314 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' LEU . . . . . . . . . . . . . 29.0 tp -60.72 -46.2 91.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.284 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 74.0 mttt -56.41 -41.78 76.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 55.6 mttt -54.38 -55.89 24.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.426 1.079 . . . . 0.0 109.312 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.444 ' O ' ' N ' ' A' ' 60' ' ' ALA . 46.1 mt -53.1 -56.55 15.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 109.272 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 10.2 mt -44.73 -60.44 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -50.67 -29.73 11.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -77.18 -38.5 51.51 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.125 . . . . 0.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -70.3 -47.07 62.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 110.282 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 36.7 p -76.78 -51.38 11.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 110.42 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 127.08 -19.65 6.04 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.489 1.118 . . . . 0.0 111.011 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 46.3 p -59.2 -151.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 0.779 . . . . 0.0 110.371 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -120.14 151.29 39.29 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 110.26 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 20.8 p-90 -73.01 -16.57 61.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 107.999 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . 0.414 ' OD1' ' C ' ' A' ' 67' ' ' ASN . 40.6 p-10 -99.54 16.7 22.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.258 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -138.93 31.02 2.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.295 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 62.6 mt -130.61 119.78 46.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.3 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 11.0 t -115.69 116.25 51.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.27 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 91.8 mt -98.76 115.11 28.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.562 1.164 . . . . 0.0 109.299 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 2.8 mtpm? -125.77 151.61 46.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 109.295 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.437 ' O ' ' N ' ' A' ' 75' ' ' TYR . 14.4 tptm -124.16 106.07 10.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.358 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 11.0 m95 65.99 -78.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 108.027 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . 0.437 ' N ' ' O ' ' A' ' 73' ' ' LYS . 0.9 OUTLIER -151.67 35.3 0.55 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 111.011 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.5 m -123.19 154.23 38.99 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 110.43 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.1 mt -106.22 131.95 54.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.11 . . . . 0.0 109.288 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 78' ' ' PHE . . . . . 0.471 ' CE2' HD23 ' A' ' 95' ' ' LEU . 3.5 m-30 -103.19 104.51 14.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 0.0 111.024 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 2.9 mmtp -53.82 178.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.292 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.9 p30 -92.9 -24.8 18.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 109.279 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . 0.494 ' CG ' ' O ' ' A' ' 81' ' ' HIS . 0.1 OUTLIER -95.37 44.1 1.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.106 . . . . 0.0 109.625 -179.959 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.557 HG13 ' CD2' ' A' ' 87' ' ' TYR . 91.9 t -125.73 112.32 30.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.135 . . . . 0.0 109.333 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 97.5 p -80.21 152.72 29.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 0.0 110.004 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 84' ' ' LEU . . . . . 0.466 HD12 ' CD1' ' A' ' 89' ' ' ILE . 2.8 mm? -57.96 -25.11 60.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 109.27 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -77.26 -13.41 83.64 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 60.0 m-20 -82.87 -55.47 4.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 0.774 . . . . 0.0 109.312 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 87' ' ' TYR . . . . . 0.557 ' CD2' HG13 ' A' ' 82' ' ' VAL . 1.8 m-85 -77.37 -6.52 53.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 0.0 111.019 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 11.7 mt-10 66.69 24.46 10.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 110.285 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.466 ' CD1' HD12 ' A' ' 84' ' ' LEU . 24.5 mt -51.88 139.23 8.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 109.291 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 77.7 m-70 -106.02 158.65 16.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.457 1.098 . . . . 0.0 109.585 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -67.28 100.37 0.8 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 92' ' ' GLY . . . . . 0.436 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 118.83 35.53 0.96 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.465 1.103 . . . . 0.0 110.986 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 8.4 tpp -84.76 147.26 26.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 0.759 . . . . 0.0 111.034 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 8.6 m-80 -111.29 106.56 15.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.502 1.126 . . . . 0.0 109.346 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 95' ' ' LEU . . . . . 0.471 HD23 ' CE2' ' A' ' 78' ' ' PHE . 1.4 mt -112.84 148.02 35.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.458 1.099 . . . . 0.0 109.294 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . 0.567 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 42.0 mt-10 -71.26 108.05 4.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.265 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 97' ' ' LEU . . . . . 0.468 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 7.1 tp -88.45 125.41 34.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.562 1.164 . . . . 0.0 109.304 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 98' ' ' TYR . . . . . 0.567 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 30.0 m-85 -133.86 160.28 38.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 111.001 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 32.9 m-85 -120.3 135.54 54.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.458 1.099 . . . . 0.0 111.03 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 20.4 mm-40 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 110.328 179.982 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 6.0 m -87.36 156.82 19.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 110.409 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 1.8 ttm -105.07 135.08 47.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 110.994 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 14.5 pt -137.01 149.39 26.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.341 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -101.03 130.3 47.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 110.311 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 15.4 m -105.47 167.52 3.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 97.8 t -132.01 99.46 3.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 22.4 m -78.84 105.21 10.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 108.275 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 5.4 m-80 -74.9 101.06 4.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 2.1 p30 . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.12 . . . . 0.0 109.288 -179.999 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 17.7 mtmt . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.262 -0.644 . . . . 0.0 109.262 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 55.1 t -123.22 118.36 54.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 109.307 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 3.4 mtt180 -100.14 134.27 43.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 110.28 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 55.4 t -135.05 145.54 31.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.116 . . . . 0.0 109.294 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.53 133.8 40.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.535 1.147 . . . . 0.0 109.308 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.3 p -152.47 173.2 15.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 108.293 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 28.0 m-80 -122.42 164.07 18.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.344 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 70.7 p -68.82 -23.72 64.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 0.0 110.375 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 5.3 t70 -69.04 -27.02 65.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 31.9 m-20 -88.72 137.05 32.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.307 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 11.4 p -92.37 172.36 8.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 110.412 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 40.5 mm -51.38 -44.33 31.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -51.72 -41.32 50.34 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.488 1.117 . . . . 0.0 111.008 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 59.6 m-20 -76.93 -37.92 54.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 0.761 . . . . 0.0 109.27 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' LEU . . . . . . . . . . . . . 34.0 tp -63.37 -46.87 84.52 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . 0.461 ' CG ' HD23 ' A' ' 71' ' ' LEU . 79.6 mttt -52.21 -46.38 65.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.276 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 17.3 mttt -51.52 -48.96 62.79 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.288 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.441 ' O ' ' N ' ' A' ' 60' ' ' ALA . 59.4 mt -56.16 -60.67 3.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.255 -179.934 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 8.8 mt -42.69 -55.0 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 109.329 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . 0.453 ' CA ' HD11 ' A' ' 69' ' ' ILE . . . -56.83 -37.67 71.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -67.46 -35.54 79.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 0.0 109.318 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 -73.62 -65.96 0.76 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 0.0 110.319 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 43.5 p -58.02 -46.9 84.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.377 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 116.93 -7.08 17.29 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.524 1.14 . . . . 0.0 111.041 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 55.0 p -65.54 -142.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.513 0.772 . . . . 0.0 110.384 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 3.6 mtt180 -129.27 140.74 51.33 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 110.286 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 16.6 p-90 -61.1 -18.02 55.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.561 1.163 . . . . 0.0 107.982 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 2.7 p30 -100.58 18.45 19.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 16.8 mttt -138.34 30.25 2.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.305 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . 0.453 HD11 ' CA ' ' A' ' 59' ' ' ALA . 78.9 mt -131.84 117.09 32.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 6.9 t -110.9 123.06 66.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . 0.461 HD23 ' CG ' ' A' ' 55' ' ' LYS . 2.3 mm? -103.51 114.72 29.2 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 2.7 mttt -126.33 148.46 49.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 3.6 tptp -125.09 97.27 5.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 109.257 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 11.4 m95 64.1 -85.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.135 . . . . 0.0 107.99 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 10.0 m-85 -122.24 -40.32 2.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 111.022 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 3.9 m -64.36 150.98 45.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.348 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 4.0 mp -111.27 145.29 17.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 5.9 m-30 -99.51 108.59 21.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 111.027 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 6.2 mmtp -66.1 169.24 7.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -90.93 -19.75 22.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 109.333 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 6.6 p-80 -95.96 26.39 4.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.606 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.478 HG12 ' CE2' ' A' ' 87' ' ' TYR . 14.4 t -128.15 120.33 53.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.57 1.169 . . . . 0.0 109.329 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 2.6 p -83.92 157.84 21.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 109.981 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 84' ' ' LEU . . . . . 0.454 HD13 ' CD1' ' A' ' 89' ' ' ILE . 0.2 OUTLIER -58.29 -36.62 73.58 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.537 1.148 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -57.14 -16.4 19.11 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.482 1.113 . . . . 0.0 110.961 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 6.6 m-20 -83.1 -46.93 12.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 109.31 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 87' ' ' TYR . . . . . 0.478 ' CE2' HG12 ' A' ' 82' ' ' VAL . 12.2 m-85 -83.25 1.66 39.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 111.026 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER 49.99 28.41 2.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 110.31 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.454 ' CD1' HD13 ' A' ' 84' ' ' LEU . 48.4 mt -40.54 158.75 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.262 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . 0.418 ' N ' ' CG2' ' A' ' 89' ' ' ILE . 89.7 m-70 -121.56 142.06 50.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.624 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -54.16 120.34 6.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 108.46 -10.78 36.01 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.536 1.148 . . . . 0.0 110.977 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 93' ' ' MET . . . . . 0.408 ' HG3' ' N ' ' A' ' 94' ' ' ASN . 0.7 OUTLIER -40.36 160.28 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 0.771 . . . . 0.0 111.001 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 94' ' ' ASN . . . . . 0.408 ' N ' ' HG3' ' A' ' 93' ' ' MET . 4.3 m-80 -133.69 106.12 7.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.305 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 95' ' ' LEU . . . . . 0.463 ' N ' ' CD2' ' A' ' 95' ' ' LEU . 0.4 OUTLIER -98.48 159.99 14.58 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . 0.413 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 0.9 OUTLIER -84.22 110.66 18.72 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.122 . . . . 0.0 110.288 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 97' ' ' LEU . . . . . 0.439 ' CD1' HG23 ' A' ' 69' ' ' ILE . 12.6 tp -90.9 127.17 36.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 109.32 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 98' ' ' TYR . . . . . 0.413 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 23.2 m-85 -142.06 137.4 31.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 111.038 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 44.2 m-85 -96.14 137.93 34.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 110.965 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 11.4 mm-40 . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 110.338 179.963 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.242 -0.651 . . . . 0.0 109.242 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 3.6 m -74.97 154.57 38.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.373 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' MET . . . . . 0.414 ' HG2' ' ND2' ' A' ' 46' ' ' ASN . 0.0 OUTLIER -98.75 126.82 44.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 111.016 179.959 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 9.3 pt -136.5 152.45 29.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.445 ' O ' ' N ' ' A' ' 92' ' ' GLY . 0.8 OUTLIER -108.31 131.65 54.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 110.28 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 18.5 m -105.67 167.5 3.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.296 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.1 t -132.99 119.51 37.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 109.287 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.412 ' HB3' ' CD2' ' A' ' 97' ' ' LEU . 1.8 m -102.39 117.06 33.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 108.317 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 -83.78 99.74 10.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 8.5 p30 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.312 179.989 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.6 mtmt . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 62.4 t -113.9 124.56 70.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 109.331 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 8.4 mtt85 -106.41 127.66 53.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 110.26 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . 0.401 ' CG2' HG12 ' A' ' 58' ' ' ILE . 95.0 t -132.88 147.67 31.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -95.88 135.08 38.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.114 . . . . 0.0 109.329 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.4 p -152.75 172.42 16.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 108.277 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . 0.414 ' ND2' ' HG2' ' A' ' 28' ' ' MET . 34.9 m-80 -121.46 163.23 19.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 109.322 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 31.3 p -67.28 -17.97 65.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 110.382 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 40.5 t0 -72.37 -25.99 61.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.337 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -88.63 135.74 33.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.302 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' THR . . . . . 0.405 ' O ' ' C ' ' A' ' 51' ' ' ILE . 41.4 p -86.69 161.37 18.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 110.369 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' ILE . . . . . 0.433 ' CG2' ' O ' ' A' ' 79' ' ' LYS . 6.2 mm -39.82 -41.95 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.334 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -56.37 -65.99 3.17 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.492 1.12 . . . . 0.0 111.019 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -47.0 -42.33 17.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 0.756 . . . . 0.0 109.298 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' LEU . . . . . 0.563 ' CD1' ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -57.96 -67.78 0.31 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.287 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . 0.563 ' N ' ' CD1' ' A' ' 54' ' ' LEU . 63.2 mttt -37.91 -49.58 1.24 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.32 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 7.1 mttt -44.92 -59.13 2.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.413 ' O ' ' N ' ' A' ' 60' ' ' ALA . 15.3 mt -47.04 -61.35 1.92 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.113 . . . . 0.0 109.333 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . 0.457 HD11 ' CD1' ' A' ' 54' ' ' LEU . 82.8 mt -46.76 -60.03 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . 0.478 ' CB ' HD13 ' A' ' 69' ' ' ILE . . . -49.11 -25.05 1.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.294 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.413 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -84.11 -35.74 23.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 61' ' ' GLN . . . . . 0.45 ' N ' ' O ' ' A' ' 58' ' ' ILE . 0.8 OUTLIER -71.79 -41.18 68.62 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.47 1.106 . . . . 0.0 110.314 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 30.8 p -81.61 -50.52 9.25 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.43 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 125.86 -17.34 6.8 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.456 1.098 . . . . 0.0 110.999 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 50.7 p -59.0 -153.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 0.767 . . . . 0.0 110.394 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 2.7 mtt180 -123.56 134.74 53.8 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.514 1.134 . . . . 0.0 110.33 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 11.2 p-90 -57.06 -27.57 61.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 108.005 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.7 p30 -87.31 10.54 16.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.111 . . . . 0.0 109.253 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 2.9 mmtp -133.83 36.48 3.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.266 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . 0.478 HD13 ' CB ' ' A' ' 59' ' ' ALA . 93.8 mt -140.58 109.21 2.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.544 1.152 . . . . 0.0 109.341 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 8.9 t -104.78 134.52 45.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.269 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 19.4 mt -111.94 114.52 27.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . 0.416 ' HD3' ' CD2' ' A' ' 98' ' ' TYR . 3.9 mtpt -123.83 145.0 49.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.152 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.437 ' O ' ' N ' ' A' ' 75' ' ' TYR . 2.4 tptp -119.14 97.16 5.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 3.6 m95 68.25 -72.98 0.09 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.502 1.126 . . . . 0.0 107.993 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . 0.596 ' CD1' ' N ' ' A' ' 76' ' ' THR . 41.0 p90 -133.85 -44.04 0.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.135 . . . . 0.0 110.985 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 76' ' ' THR . . . . . 0.596 ' N ' ' CD1' ' A' ' 75' ' ' TYR . 0.9 OUTLIER -63.14 139.76 58.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.405 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.6 mp -100.81 145.12 11.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 78' ' ' PHE . . . . . 0.604 ' CG ' ' CE2' ' A' ' 87' ' ' TYR . 5.5 m-30 -102.87 113.74 27.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 110.976 -179.929 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 79' ' ' LYS . . . . . 0.433 ' O ' ' CG2' ' A' ' 51' ' ' ILE . 3.6 mmtp -61.47 -174.74 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.266 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 3.2 p-10 -90.9 -34.66 15.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 109.327 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -89.94 53.63 2.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.411 1.069 . . . . 0.0 109.559 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.571 HG13 ' CD2' ' A' ' 87' ' ' TYR . 76.8 t -128.59 114.31 33.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 109.282 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 83.8 p -81.67 146.79 29.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.98 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 84' ' ' LEU . . . . . 0.476 HD13 ' CD1' ' A' ' 89' ' ' ILE . 2.7 mm? -54.32 -24.5 19.45 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.541 1.151 . . . . 0.0 109.283 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -77.94 -15.02 81.7 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.497 1.123 . . . . 0.0 110.98 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 92.1 m-20 -77.55 -56.76 4.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 0.765 . . . . 0.0 109.266 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 87' ' ' TYR . . . . . 0.604 ' CE2' ' CG ' ' A' ' 78' ' ' PHE . 4.9 m-85 -81.19 -6.16 58.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 111.024 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 67.47 24.05 8.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 0.0 110.311 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.476 ' CD1' HD13 ' A' ' 84' ' ' LEU . 57.3 mt -49.34 130.44 7.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.485 1.116 . . . . 0.0 109.254 -179.935 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . 0.421 ' CE1' ' O ' ' A' ' 91' ' ' ASP . 0.0 OUTLIER -93.33 164.03 13.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.63 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 91' ' ' ASP . . . . . 0.421 ' O ' ' CE1' ' A' ' 90' ' ' HIS . 2.7 t0 -70.94 92.31 0.91 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.285 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 92' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 124.0 39.99 0.47 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.495 1.122 . . . . 0.0 110.976 179.942 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 8.1 tpp -87.64 141.69 28.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 0.775 . . . . 0.0 110.982 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 12.1 m-80 -106.98 107.0 17.8 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 95' ' ' LEU . . . . . 0.549 HD21 ' CE2' ' A' ' 78' ' ' PHE . 1.1 mt -112.33 148.54 34.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . 0.51 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 3.9 mm-40 -70.55 110.49 5.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.293 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 97' ' ' LEU . . . . . 0.412 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 1.4 tp -88.33 123.49 32.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 98' ' ' TYR . . . . . 0.51 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 25.1 m-85 -132.02 146.27 51.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 110.933 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 41.4 m-85 -110.66 132.32 54.29 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 111.022 179.932 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 37.3 mm-40 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.272 -179.965 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 3.8 m -81.81 155.12 25.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 110.418 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' MET . . . . . 0.428 ' CE ' ' N ' ' A' ' 45' ' ' CYS . 0.0 OUTLIER -95.98 134.32 39.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 111.015 -179.973 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 8.1 pt -142.45 139.27 29.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.135 . . . . 0.0 109.313 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -98.28 124.07 42.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 110.28 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 17.1 m -96.07 167.83 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.28 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 91.3 t -132.53 114.31 22.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.541 1.151 . . . . 0.0 109.298 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 2.2 m -92.12 101.38 13.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 108.3 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 4.6 m-80 -74.15 99.03 3.27 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.471 1.107 . . . . 0.0 109.351 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . 0.422 ' OD1' ' C ' ' A' ' 35' ' ' ASP . 6.1 p30 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.265 -179.937 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.5 mtmp? . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 72.0 t -119.15 101.47 11.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.128 . . . . 0.0 109.302 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 12.1 mtt-85 -90.43 134.74 34.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.316 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 73.4 t -135.36 142.73 38.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.122 . . . . 0.0 109.303 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . 0.409 ' HB2' ' CE ' ' A' ' 28' ' ' MET . 0.0 OUTLIER -100.28 125.77 46.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.354 179.953 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . 0.433 ' SG ' ' CD1' ' A' ' 54' ' ' LEU . 1.5 p -144.68 173.22 12.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 0.0 108.256 -179.927 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . 0.425 ' ND2' ' HG2' ' A' ' 28' ' ' MET . 30.7 m120 -106.83 158.88 16.66 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 1.104 . . . . 0.0 109.268 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 29.9 p -68.06 -20.77 65.0 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.561 1.163 . . . . 0.0 110.422 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -68.94 -27.48 65.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' ASP . . . . . 0.45 ' O ' ' CD1' ' A' ' 84' ' ' LEU . 0.3 OUTLIER -87.13 134.05 33.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.334 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 51' ' ' ILE . 33.3 p -86.81 162.25 17.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.449 1.093 . . . . 0.0 110.425 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' ILE . . . . . 0.401 ' C ' ' O ' ' A' ' 50' ' ' THR . 45.0 mm -40.38 -48.17 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.275 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -49.2 -55.28 12.67 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.51 1.131 . . . . 0.0 110.987 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 39.3 m-20 -61.03 -33.57 73.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 0.753 . . . . 0.0 109.347 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' LEU . . . . . 0.433 ' CD1' ' SG ' ' A' ' 45' ' ' CYS . 38.0 tp -67.95 -53.95 22.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.355 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 61.6 mttt -45.56 -36.15 4.45 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.305 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 6.3 mttt -59.54 -51.96 67.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.426 ' O ' ' N ' ' A' ' 61' ' ' GLN . 32.7 mt -55.18 -53.32 57.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.147 . . . . 0.0 109.274 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 14.4 mt -48.08 -59.41 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 109.291 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -53.78 -29.01 38.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.3 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -76.95 -38.33 53.51 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.131 . . . . 0.0 109.303 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 61' ' ' GLN . . . . . 0.426 ' N ' ' O ' ' A' ' 57' ' ' LEU . 1.1 mm100 -72.1 -48.68 42.18 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.286 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 36.6 p -76.7 -42.12 42.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.399 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 114.73 -5.96 22.48 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.478 1.112 . . . . 0.0 110.948 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 20.4 p -71.49 -166.69 0.2 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 0.743 . . . . 0.0 110.402 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -105.23 136.46 44.71 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.157 . . . . 0.0 110.319 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 21.4 p-90 -58.72 -21.78 55.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 107.994 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 30.9 p30 -96.73 20.22 11.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.152 . . . . 0.0 109.317 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 1.3 mtmt -139.34 28.99 2.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.572 1.17 . . . . 0.0 109.294 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 52.4 mt -132.99 119.32 36.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 0.0 109.3 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 70' ' ' VAL . . . . . 0.413 ' CG1' ' HE3' ' A' ' 72' ' ' LYS . 15.0 t -114.47 123.81 70.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.35 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 21.5 mt -106.57 114.38 28.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.115 . . . . 0.0 109.285 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . 0.413 ' HE3' ' CG1' ' A' ' 70' ' ' VAL . 79.6 mttt -114.62 159.64 20.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 14.5 tptm -132.17 94.86 3.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 0.0 109.306 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER 70.65 -71.6 0.13 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 108.037 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -136.94 -44.56 0.57 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 110.989 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.8 m -65.06 147.31 53.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.403 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.4 mp -104.49 139.81 24.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.551 1.157 . . . . 0.0 109.292 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 6.2 m-30 -89.82 116.68 28.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 111.003 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 13.4 mmtt -66.62 172.1 4.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 12.0 p-10 -96.68 4.25 51.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 2.6 p-80 -117.87 26.38 9.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.582 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.568 HG11 ' CD2' ' A' ' 87' ' ' TYR . 47.9 t -121.6 130.27 74.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.508 1.13 . . . . 0.0 109.252 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.404 ' OG ' ' OD2' ' A' ' 86' ' ' ASP . 30.2 p -82.23 146.8 29.31 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.46 1.1 . . . . 0.0 110.041 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 84' ' ' LEU . . . . . 0.469 ' CD2' HD11 ' A' ' 89' ' ' ILE . 1.2 mp -59.81 -26.85 66.09 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 109.271 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -73.49 -24.83 74.08 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.482 1.114 . . . . 0.0 110.972 -179.928 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 86' ' ' ASP . . . . . 0.404 ' OD2' ' OG ' ' A' ' 83' ' ' SER . 59.7 m-20 -69.99 -52.62 22.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 0.75 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 87' ' ' TYR . . . . . 0.568 ' CD2' HG11 ' A' ' 82' ' ' VAL . 5.0 m-85 -74.54 -1.13 20.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 65.18 21.56 12.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.273 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.469 HD11 ' CD2' ' A' ' 84' ' ' LEU . 84.2 mt -43.25 133.93 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 69.8 m-70 -104.0 161.23 14.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.595 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -72.68 109.43 6.3 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 110.94 -7.53 29.37 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.545 1.153 . . . . 0.0 110.96 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 93' ' ' MET . . . . . 0.475 ' SD ' ' CD2' ' A' ' 95' ' ' LEU . 2.0 ttt -50.03 128.24 18.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 0.754 . . . . 0.0 110.998 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 3.6 m-80 -91.47 132.44 36.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 95' ' ' LEU . . . . . 0.475 ' CD2' ' SD ' ' A' ' 93' ' ' MET . 0.5 OUTLIER -133.81 150.63 51.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.255 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . 0.478 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 65.2 mm-40 -68.86 112.15 5.36 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 110.314 179.925 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 97' ' ' LEU . . . . . 0.546 ' O ' ' CD1' ' A' ' 98' ' ' TYR . 1.7 tm? -93.3 140.17 29.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.25 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 98' ' ' TYR . . . . . 0.546 ' CD1' ' O ' ' A' ' 97' ' ' LEU . 25.9 m-85 -150.33 163.16 39.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.562 1.164 . . . . 0.0 111.035 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 28.5 m-85 -126.49 143.75 51.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.171 . . . . 0.0 111.014 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 27.7 mm-40 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 110.284 -179.981 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.1 m -95.54 152.68 18.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 110.459 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' MET . . . . . 0.469 ' CE ' ' HB3' ' A' ' 44' ' ' LYS . 0.0 OUTLIER -89.43 133.99 34.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 110.981 -179.94 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . 0.464 ' CB ' ' HB3' ' A' ' 91' ' ' ASP . 2.9 pt -151.61 137.07 11.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.344 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -94.6 135.05 36.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.133 . . . . 0.0 110.327 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 11.5 m -106.07 157.6 6.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 89.0 t -118.7 139.72 45.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.462 ' HB3' ' CD2' ' A' ' 97' ' ' LEU . 2.2 m -125.66 119.48 28.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 108.299 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 35.1 m-80 -95.97 107.55 19.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.284 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.6 mttp . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 69.6 t -96.37 100.43 10.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.455 1.097 . . . . 0.0 109.255 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.96 125.83 35.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.262 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 70.6 t -129.22 139.54 51.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . 0.469 ' HB3' ' CE ' ' A' ' 28' ' ' MET . 26.3 mttt -89.5 133.13 34.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.327 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.2 p -152.47 170.68 19.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 108.285 -179.945 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 33.4 m120 -112.39 156.18 22.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.544 1.153 . . . . 0.0 109.314 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 20.2 p -69.26 -19.24 63.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 110.421 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 3.3 t0 -69.82 -27.46 64.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 109.331 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 25.9 m-20 -81.53 161.24 23.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.28 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 33.8 p -110.5 160.35 16.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.388 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' ILE . . . . . 0.466 ' CG2' ' HE3' ' A' ' 55' ' ' LYS . 22.4 mm -40.06 -42.07 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.441 1.088 . . . . 0.0 109.278 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -54.12 -68.25 1.75 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.546 1.154 . . . . 0.0 111.005 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -51.24 -34.5 32.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 0.782 . . . . 0.0 109.324 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' LEU . . . . . 0.569 ' CD1' ' N ' ' A' ' 55' ' ' LYS . 0.7 OUTLIER -65.64 -66.87 0.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.092 . . . . 0.0 109.288 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . 0.569 ' N ' ' CD1' ' A' ' 54' ' ' LEU . 69.2 mttt -37.76 -44.4 0.73 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.585 1.178 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 10.2 mttt -50.23 -54.62 19.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.289 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.431 ' N ' ' O ' ' A' ' 54' ' ' LEU . 20.8 mt -50.05 -59.44 3.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 0.0 109.329 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . 0.459 HD12 ' CD1' ' A' ' 54' ' ' LEU . 47.9 mt -46.48 -59.97 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.402 1.064 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . 0.469 ' CB ' HD12 ' A' ' 69' ' ' ILE . . . -53.81 -26.72 25.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.411 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -79.48 -35.08 40.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 61' ' ' GLN . . . . . 0.412 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.5 OUTLIER -78.41 -47.18 18.12 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.511 1.132 . . . . 0.0 110.305 179.974 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 16.5 p -75.94 -28.84 58.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.396 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 101.28 -7.65 56.66 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.489 1.118 . . . . 0.0 110.97 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 6.5 p -72.52 -176.75 2.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 0.773 . . . . 0.0 110.426 179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.69 143.02 28.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.125 . . . . 0.0 110.261 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 23.9 p-90 -65.83 -20.72 66.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 107.969 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . 0.415 ' OD1' ' C ' ' A' ' 67' ' ' ASN . 46.9 p30 -93.63 13.85 20.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 8.0 mtmm -134.05 33.0 3.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . 0.469 HD12 ' CB ' ' A' ' 59' ' ' ALA . 90.2 mt -133.41 116.91 26.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 109.354 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.5 t -117.24 117.93 56.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 109.304 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 3.6 mm? -99.05 114.57 27.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.103 . . . . 0.0 109.281 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.6 mtpt -120.83 147.58 45.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.309 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.471 ' HD3' ' CD2' ' A' ' 95' ' ' LEU . 4.7 tptt -122.38 95.39 4.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.338 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 29.2 m95 66.71 -75.7 0.05 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 108.009 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . 0.459 ' N ' ' O ' ' A' ' 73' ' ' LYS . 8.6 t80 -132.63 -43.26 0.92 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 110.951 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.7 m -63.01 144.01 57.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 110.442 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.5 mp -105.19 152.12 7.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.284 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 78' ' ' PHE . . . . . 0.484 ' CE2' HD23 ' A' ' 95' ' ' LEU . 5.3 m-30 -104.27 121.28 43.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 110.991 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.28 176.07 2.41 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.512 1.132 . . . . 0.0 109.331 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -95.81 -23.94 16.7 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.3 p-80 -101.28 36.52 1.98 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.594 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.564 HG12 ' CE2' ' A' ' 87' ' ' TYR . 57.4 t -127.84 108.99 18.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 82.9 p -67.75 159.81 29.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.155 . . . . 0.0 110.023 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 84' ' ' LEU . . . . . 0.488 HD13 ' CD1' ' A' ' 89' ' ' ILE . 0.2 OUTLIER -68.46 -29.23 67.82 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.481 1.113 . . . . 0.0 109.322 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -69.71 -10.06 63.38 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.473 1.108 . . . . 0.0 110.981 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 37.4 m-20 -92.89 -31.19 15.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 0.793 . . . . 0.0 109.303 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 87' ' ' TYR . . . . . 0.564 ' CE2' HG12 ' A' ' 82' ' ' VAL . 2.3 m-85 -91.81 -8.37 46.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 110.984 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER 63.52 36.58 11.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.57 1.169 . . . . 0.0 110.265 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.488 ' CD1' HD13 ' A' ' 84' ' ' LEU . 51.4 mt -63.59 148.99 11.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 62.1 m-70 -113.1 135.78 53.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 109.565 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 91' ' ' ASP . . . . . 0.464 ' HB3' ' CB ' ' A' ' 29' ' ' ILE . 0.4 OUTLIER -54.09 105.82 0.16 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.243 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 114.87 19.45 6.02 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.45 1.094 . . . . 0.0 110.957 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 3.4 ttt -77.06 143.99 38.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 0.766 . . . . 0.0 110.995 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 8.1 m-80 -102.32 122.87 45.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 95' ' ' LEU . . . . . 0.484 HD23 ' CE2' ' A' ' 78' ' ' PHE . 1.0 OUTLIER -126.66 160.52 30.51 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.133 . . . . 0.0 109.243 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 1.2 mp0 -83.65 116.85 22.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.494 1.121 . . . . 0.0 110.329 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 97' ' ' LEU . . . . . 0.462 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 8.8 tp -94.36 126.71 39.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 98' ' ' TYR . . . . . . . . . . . . . 21.2 m-85 -135.7 141.11 44.88 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.438 1.086 . . . . 0.0 111.017 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 37.7 m-85 -103.85 136.49 43.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.112 . . . . 0.0 110.973 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 18.3 mm-40 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 110.291 179.978 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -93.69 153.55 18.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.383 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -97.08 129.54 44.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 110.998 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 4.7 pt -143.55 144.06 23.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -104.38 129.62 52.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 110.288 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 35.8 m -100.2 175.12 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 94.7 t -132.95 116.82 27.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 109.282 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.427 ' HB3' ' CD2' ' A' ' 97' ' ' LEU . 1.8 m -95.99 107.88 20.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 108.307 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.7 m-80 -77.47 99.93 5.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 1.6 p30 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.315 -179.998 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 29.4 t -130.14 125.87 60.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 23.1 mtt180 -103.76 134.6 46.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 110.301 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 57.1 t -133.8 138.34 50.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 109.314 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.19 132.84 34.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.325 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.3 p -152.52 172.94 15.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 108.315 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 15.4 m-80 -122.84 163.33 20.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.11 . . . . 0.0 109.281 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 18.1 p -73.54 -21.49 60.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 110.427 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -70.81 -26.89 63.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 0.0 109.309 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 21.2 m-20 -82.29 159.42 23.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 21.0 p -108.81 161.96 14.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.112 . . . . 0.0 110.406 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 19.8 mm -44.66 -34.68 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -58.26 -55.72 29.12 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.513 1.133 . . . . 0.0 110.972 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -63.95 -29.31 70.48 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.53 0.782 . . . . 0.0 109.311 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' LEU . . . . . . . . . . . . . 24.3 tp -69.47 -58.49 3.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 109.269 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 52.6 mttt -43.59 -50.69 7.25 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.103 . . . . 0.0 109.303 -179.94 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 4.4 mttm -47.97 -58.46 4.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 179.943 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.444 ' O ' ' N ' ' A' ' 60' ' ' ALA . 13.3 mt -42.69 -63.57 0.76 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . 0.402 ' O ' ' N ' ' A' ' 61' ' ' GLN . 5.5 mt -42.01 -64.31 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.132 . . . . 0.0 109.302 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . 0.456 ' CB ' HD12 ' A' ' 69' ' ' ILE . . . -49.63 -33.36 15.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.118 . . . . 0.0 109.365 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -72.69 -35.46 67.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 61' ' ' GLN . . . . . 0.434 ' N ' ' O ' ' A' ' 57' ' ' LEU . 1.7 mm100 -77.37 -53.4 7.72 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.493 1.121 . . . . 0.0 110.323 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 48.4 p -71.63 -39.84 70.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.389 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 63' ' ' GLY . . . . . 0.432 ' N ' ' O ' ' A' ' 59' ' ' ALA . . . 110.02 -1.47 30.03 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.513 1.133 . . . . 0.0 110.995 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 18.4 p -75.11 -167.04 0.55 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 0.784 . . . . 0.0 110.41 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 1.1 mpp_? -105.88 133.75 50.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 110.31 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 15.1 p-90 -58.48 -23.23 57.33 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 7.8 p30 -88.6 3.15 51.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.158 . . . . 0.0 109.279 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 3.2 mmmt -126.45 35.74 4.6 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . 0.456 HD12 ' CB ' ' A' ' 59' ' ' ALA . 64.3 mt -136.9 120.97 23.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.269 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.2 t -118.4 125.29 74.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.315 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 3.9 mm? -103.32 114.8 29.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 51.6 mttt -121.43 147.37 45.82 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.565 1.165 . . . . 0.0 109.308 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.409 ' O ' ' N ' ' A' ' 75' ' ' TYR . 8.0 tptt -123.74 97.9 5.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 21.8 m95 64.68 -83.16 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . 0.495 ' CD1' ' N ' ' A' ' 76' ' ' THR . 46.0 p90 -124.12 -40.31 2.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 111.029 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 76' ' ' THR . . . . . 0.495 ' N ' ' CD1' ' A' ' 75' ' ' TYR . 1.2 m -63.22 154.27 31.92 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 110.425 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.7 mp -118.26 144.43 26.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 78' ' ' PHE . . . . . 0.427 ' CD1' ' CE2' ' A' ' 87' ' ' TYR . 8.0 m-30 -99.88 130.29 46.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 110.994 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 30.0 mmtt -70.82 175.81 4.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.085 . . . . 0.0 109.315 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -97.54 1.42 48.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.5 p-80 -132.33 43.83 2.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.592 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . . . . . . . . . 16.9 t -127.7 127.51 68.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 60.2 p -76.86 151.27 35.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.963 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 84' ' ' LEU . . . . . 0.481 HD12 ' CD1' ' A' ' 89' ' ' ILE . 0.2 OUTLIER -61.89 -31.28 71.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.255 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -67.73 -14.36 65.03 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.49 1.119 . . . . 0.0 111.053 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 79.0 m-20 -78.27 -42.6 30.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 0.754 . . . . 0.0 109.291 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 87' ' ' TYR . . . . . 0.427 ' CE2' ' CD1' ' A' ' 78' ' ' PHE . 11.0 m-85 -89.2 7.44 35.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 111.016 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 26.5 mt-10 53.6 36.25 23.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 110.259 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.481 ' CD1' HD12 ' A' ' 84' ' ' LEU . 96.8 mt -61.01 152.7 5.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.154 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 32.0 m-70 -111.76 -177.61 3.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 109.613 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -93.95 101.23 13.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 116.22 12.74 8.81 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.508 1.13 . . . . 0.0 111.016 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 93' ' ' MET . . . . . 0.418 ' HG2' ' N ' ' A' ' 94' ' ' ASN . 3.6 ttt -62.13 151.93 34.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 0.768 . . . . 0.0 111.027 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 94' ' ' ASN . . . . . 0.418 ' N ' ' HG2' ' A' ' 93' ' ' MET . 6.7 m-80 -111.54 122.35 47.6 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 95' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -122.87 170.02 10.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.268 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . 0.403 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 4.9 mm-40 -97.92 112.3 24.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 110.348 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 97' ' ' LEU . . . . . 0.427 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 3.9 tp -89.52 129.1 36.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.277 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 98' ' ' TYR . . . . . 0.403 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 20.4 m-85 -138.42 147.97 43.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.084 . . . . 0.0 110.996 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 50.1 m-85 -110.06 136.98 48.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.138 . . . . 0.0 110.981 -179.942 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 14.3 mm100 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.298 179.978 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -72.72 153.36 41.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.419 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 1.4 ttm -105.99 130.32 53.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 110.992 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 20.7 pt -139.07 146.38 26.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.404 ' O ' ' N ' ' A' ' 92' ' ' GLY . 2.3 tt0 -99.06 127.92 45.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.301 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 15.7 m -100.57 161.72 3.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 60.0 t -127.21 128.35 70.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.477 1.111 . . . . 0.0 109.264 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 33.4 m -116.36 134.61 54.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 108.265 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 41.3 m-80 -110.04 99.92 8.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 3.7 p30 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 -179.974 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 30.0 mtmt . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 55.5 t -104.02 98.14 6.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -87.27 115.35 24.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.291 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . 0.412 HG11 ' N ' ' A' ' 44' ' ' LYS . 70.4 t -117.9 141.0 38.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.335 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . 0.412 ' N ' HG11 ' A' ' 43' ' ' VAL . 0.0 OUTLIER -91.3 133.14 35.67 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.324 179.985 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.5 p -152.24 173.08 15.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 108.243 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 17.4 m120 -115.48 159.98 20.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 36.7 p -67.2 -23.78 65.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.152 . . . . 0.0 110.377 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 6.9 t0 -69.04 -27.43 65.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 109.31 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -80.8 130.05 34.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.152 . . . . 0.0 109.295 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 8.5 p -79.51 171.63 14.9 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.108 . . . . 0.0 110.39 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' ILE . . . . . 0.463 ' CG2' ' HE3' ' A' ' 55' ' ' LYS . 7.7 mm -52.8 -41.7 40.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -57.05 -58.9 12.21 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.464 1.103 . . . . 0.0 111.022 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -54.99 -36.12 65.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 0.772 . . . . 0.0 109.27 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' LEU . . . . . 0.561 ' CD1' ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -64.31 -67.9 0.4 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 -179.962 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . 0.561 ' N ' ' CD1' ' A' ' 54' ' ' LEU . 60.1 mttt -38.06 -45.1 0.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.293 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 5.8 mttt -49.39 -53.91 20.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.326 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.44 ' N ' ' O ' ' A' ' 54' ' ' LEU . 22.1 mt -49.54 -60.56 2.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . 0.404 ' CD1' HD12 ' A' ' 54' ' ' LEU . 35.2 mt -43.09 -63.18 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . 0.489 ' CB ' ' O ' ' A' ' 64' ' ' THR . . . -52.08 -31.52 30.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -72.93 -35.11 66.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 61' ' ' GLN . . . . . 0.436 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.3 OUTLIER -77.52 -74.39 0.26 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 110.292 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 53.0 p -51.18 -37.04 44.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 110.423 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 113.35 -8.23 24.64 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.458 1.099 . . . . 0.0 111.008 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 64' ' ' THR . . . . . 0.489 ' O ' ' CB ' ' A' ' 59' ' ' ALA . 1.6 p -68.03 -179.91 1.34 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 0.749 . . . . 0.0 110.461 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.24 139.07 39.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 110.319 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 7.0 p-90 -61.52 -23.87 66.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 108.029 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 13.6 p30 -82.85 -15.04 53.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 9.5 mmtt -111.77 35.78 3.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 0.0 109.304 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 80.1 mt -137.32 126.82 36.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.8 t -126.75 123.24 62.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.514 1.134 . . . . 0.0 109.264 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 34.1 mt -101.24 114.8 29.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 1.1 mtpm? -123.78 150.85 43.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.27 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 75' ' ' TYR . 3.7 tptt -124.78 97.59 5.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.118 . . . . 0.0 109.305 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 20.8 m95 66.49 -76.82 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.135 . . . . 0.0 107.991 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . 0.451 ' N ' ' O ' ' A' ' 73' ' ' LYS . 24.5 t80 -131.72 -43.61 1.0 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 110.944 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 3.0 m -63.44 149.14 46.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 110.442 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.9 mp -108.22 149.7 11.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.456 1.097 . . . . 0.0 109.265 -179.922 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 5.9 m-30 -93.73 125.05 38.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 111.007 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 10.6 mmtt -76.65 179.79 5.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.264 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -97.56 -38.98 9.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 15.7 p-80 -71.29 -8.71 55.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.626 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.459 HG11 ' CB ' ' A' ' 86' ' ' ASP . 85.3 t -101.97 107.31 21.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 77.5 p -84.09 -171.84 3.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 0.0 110.044 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 84' ' ' LEU . . . . . 0.474 HD13 ' CD1' ' A' ' 89' ' ' ILE . 0.2 OUTLIER -72.23 -30.08 64.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 109.334 179.935 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -63.61 -16.69 59.15 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.512 1.132 . . . . 0.0 111.009 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 86' ' ' ASP . . . . . 0.459 ' CB ' HG11 ' A' ' 82' ' ' VAL . 1.9 m-20 -90.31 -40.48 12.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.447 0.733 . . . . 0.0 109.279 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 87' ' ' TYR . . . . . . . . . . . . . 10.2 m-85 -90.31 -2.74 58.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 110.978 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . 0.457 ' N ' ' O ' ' A' ' 84' ' ' LEU . 3.1 mt-10 46.58 34.31 2.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.137 . . . . 0.0 110.294 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.474 ' CD1' HD13 ' A' ' 84' ' ' LEU . 46.6 mt -44.27 146.68 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.135 . . . . 0.0 109.306 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . 0.407 ' N ' HG22 ' A' ' 89' ' ' ILE . 46.0 m-70 -98.82 146.98 25.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.602 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 3.0 t0 -62.09 91.66 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 92' ' ' GLY . . . . . 0.404 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 119.92 37.17 0.78 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.496 1.123 . . . . 0.0 111.02 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 4.0 ttt -89.3 130.31 35.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.554 0.796 . . . . 0.0 110.984 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 4.7 m-80 -89.55 127.46 35.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 95' ' ' LEU . . . . . . . . . . . . . 2.0 mt -126.86 166.65 17.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.535 1.147 . . . . 0.0 109.267 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . 0.545 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 46.8 mt-10 -91.3 109.74 21.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 110.307 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 97' ' ' LEU . . . . . . . . . . . . . 6.5 tp -93.12 126.04 38.02 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 1.099 . . . . 0.0 109.322 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 98' ' ' TYR . . . . . 0.545 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 25.3 m-85 -135.6 153.78 51.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 110.974 -179.93 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 47.5 m-85 -111.36 136.98 49.71 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 110.984 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 14.1 mm-40 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.307 -179.995 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 11.0 m -94.02 157.52 16.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 110.373 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -101.57 132.06 47.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 10.7 pt -136.76 146.51 28.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.442 ' O ' ' N ' ' A' ' 92' ' ' GLY . 2.4 tt0 -108.31 127.31 53.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 110.301 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 15.2 m -100.15 166.73 2.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.128 . . . . 0.0 109.321 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 89.0 t -126.68 99.18 5.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.456 ' HB3' ' CD2' ' A' ' 97' ' ' LEU . 98.2 m -79.55 106.61 11.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.44 1.088 . . . . 0.0 108.361 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 11.8 m-80 -78.13 102.01 7.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 16.3 p30 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.285 179.998 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.5 mtmp? . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 39.3 t -130.52 117.12 38.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.279 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 52.0 mtm180 -99.59 123.4 43.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.295 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 56.3 t -125.56 141.37 45.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.267 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 17.9 mttt -83.9 138.33 33.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -152.74 170.38 20.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 108.317 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . 0.403 ' O ' ' OD2' ' A' ' 49' ' ' ASP . 5.0 m-80 -128.13 170.7 12.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 41.4 p -77.38 -21.72 52.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.094 . . . . 0.0 110.386 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -68.76 -19.47 64.32 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' ASP . . . . . 0.445 ' OD1' ' N ' ' A' ' 50' ' ' THR . 0.0 OUTLIER -93.14 168.78 10.88 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' THR . . . . . 0.445 ' N ' ' OD1' ' A' ' 49' ' ' ASP . 9.2 p -123.99 170.86 10.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 110.36 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 30.0 mm -44.46 -44.64 2.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.133 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -55.56 -59.4 10.58 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.518 1.136 . . . . 0.0 110.987 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 17.4 m-20 -55.56 -41.41 73.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 0.785 . . . . 0.0 109.326 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' LEU . . . . . . . . . . . . . 18.2 tp -60.04 -57.69 11.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.258 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 86.1 mttt -46.72 -46.89 20.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.458 ' HG2' ' CB ' ' A' ' 66' ' ' TRP . 54.8 mttt -49.16 -57.67 6.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.334 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.432 ' O ' ' N ' ' A' ' 60' ' ' ALA . 72.2 mt -48.43 -56.94 6.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 109.258 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 6.1 mt -44.86 -57.2 0.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.269 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -56.78 -29.9 63.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.541 1.151 . . . . 0.0 109.315 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.432 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -74.67 -40.88 61.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -72.16 -55.22 7.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.265 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 29.3 p -65.71 -54.05 32.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 110.353 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 126.81 -12.48 6.9 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.484 1.115 . . . . 0.0 110.992 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 62.7 p -66.06 -154.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 0.778 . . . . 0.0 110.42 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -117.31 142.33 47.22 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 0.0 110.305 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 66' ' ' TRP . . . . . 0.458 ' CB ' ' HG2' ' A' ' 56' ' ' LYS . 19.0 p-90 -62.69 -17.01 59.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.155 . . . . 0.0 107.991 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.1 p-10 -99.23 14.74 28.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.123 . . . . 0.0 109.28 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 6.1 mtmm -136.61 34.42 2.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.268 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . 0.421 HG22 ' CD1' ' A' ' 97' ' ' LEU . 56.7 mt -134.61 111.79 14.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 109.282 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.9 t -109.4 117.71 55.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 48.6 mt -99.75 114.87 28.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.322 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 8.1 mttt -120.85 148.69 43.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.153 . . . . 0.0 109.292 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 75' ' ' TYR . 7.2 tptt -121.66 98.15 5.83 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.555 1.159 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 32.3 m95 65.44 -78.87 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.015 -1.105 . . . . 0.0 108.015 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . 0.449 ' N ' ' O ' ' A' ' 73' ' ' LYS . 2.0 t80 -147.16 35.29 0.9 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 111.007 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 49.0 m -122.97 154.34 38.54 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.102 . . . . 0.0 110.367 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.7 mp -115.55 124.73 72.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.283 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 6.0 m-30 -94.97 126.63 40.44 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 110.986 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 7.7 mmtp -79.59 -179.77 7.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 0.0 109.339 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -97.84 -22.85 16.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . 0.419 ' CD2' ' CG2' ' A' ' 82' ' ' VAL . 0.1 OUTLIER -77.92 -17.79 56.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.48 1.112 . . . . 0.0 109.576 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.559 HG12 ' CE2' ' A' ' 87' ' ' TYR . 39.9 t -88.78 122.14 39.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 109.35 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 17.2 p -91.82 177.97 6.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 110.043 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 84' ' ' LEU . . . . . 0.464 HD11 ' CD1' ' A' ' 89' ' ' ILE . 0.2 OUTLIER -71.95 -35.87 69.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -179.968 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -58.65 -18.65 39.07 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.49 1.119 . . . . 0.0 111.004 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -87.25 -42.44 12.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 0.778 . . . . 0.0 109.274 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 87' ' ' TYR . . . . . 0.559 ' CE2' HG12 ' A' ' 82' ' ' VAL . 4.3 m-85 -86.51 -2.68 58.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.559 1.162 . . . . 0.0 111.009 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . 0.429 ' N ' ' O ' ' A' ' 84' ' ' LEU . 0.2 OUTLIER 49.46 30.09 3.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 110.284 179.977 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.464 ' CD1' HD11 ' A' ' 84' ' ' LEU . 40.6 mt -40.42 147.26 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 109.302 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 63.1 m-70 -110.62 136.52 49.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.464 1.102 . . . . 0.0 109.613 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 2.1 t0 -53.52 100.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.567 1.167 . . . . 0.0 109.302 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 92' ' ' GLY . . . . . 0.442 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 117.44 32.86 1.4 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.535 1.147 . . . . 0.0 111.016 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 5.2 ttm -85.97 127.64 34.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 0.744 . . . . 0.0 110.991 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 94' ' ' ASN . . . . . 0.404 ' O ' ' NZ ' ' A' ' 73' ' ' LYS . 5.8 m-80 -87.53 118.26 26.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.444 1.09 . . . . 0.0 109.283 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 95' ' ' LEU . . . . . 0.434 ' CD2' ' HD3' ' A' ' 73' ' ' LYS . 0.6 OUTLIER -124.17 152.38 42.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 5.9 mt-10 -81.08 114.15 19.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.307 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 97' ' ' LEU . . . . . 0.456 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 4.8 tp -90.14 125.21 35.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 98' ' ' TYR . . . . . 0.4 ' N ' HD13 ' A' ' 97' ' ' LEU . 13.7 m-85 -131.28 147.55 52.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 111.009 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 54.1 m-85 -111.72 135.49 52.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.566 1.166 . . . . 0.0 110.966 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 18.6 mm-40 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.113 . . . . 0.0 110.326 -179.995 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 3.6 m -89.43 156.56 18.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.155 . . . . 0.0 110.397 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 1.2 ttm -103.01 138.38 39.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 110.983 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 11.7 pt -146.25 147.55 18.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 109.329 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -100.39 127.54 46.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.324 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 11.9 m -102.56 158.54 4.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 109.281 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 97.7 t -125.34 118.12 51.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.551 1.157 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 2.0 m -105.0 111.79 24.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.489 1.118 . . . . 0.0 108.326 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 7.8 m-80 -83.03 99.96 10.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.105 . . . . 0.0 109.273 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 15.0 p30 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.1 . . . . 0.0 109.291 179.994 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 5.8 mtmt . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 90.8 t -128.98 119.4 49.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.32 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 51.7 mtp180 -103.21 121.47 42.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.115 . . . . 0.0 110.306 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . 0.402 HG13 ' N ' ' A' ' 44' ' ' LYS . 54.8 t -126.49 137.5 57.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.133 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . 0.402 ' N ' HG13 ' A' ' 43' ' ' VAL . 16.6 mttt -95.55 132.26 40.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.443 1.09 . . . . 0.0 109.304 -179.954 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.3 p -147.65 173.03 13.13 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 108.295 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 33.0 m120 -112.84 155.2 25.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.333 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 66.4 p -64.03 -24.06 67.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.143 . . . . 0.0 110.368 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -69.62 -27.49 65.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 15.7 m-20 -79.26 133.55 36.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 0.0 109.284 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 32.8 p -82.98 163.81 20.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 110.413 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 6.1 mm -46.73 -41.35 5.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -56.25 -59.96 9.78 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.51 1.131 . . . . 0.0 110.981 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 8.2 m-20 -55.27 -34.18 63.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 0.76 . . . . 0.0 109.262 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' LEU . . . . . 0.553 ' CD1' ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -65.18 -67.75 0.41 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . 0.553 ' N ' ' CD1' ' A' ' 54' ' ' LEU . 67.9 mttt -38.23 -45.94 1.02 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 109.34 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 45.7 mttt -47.95 -52.91 17.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.122 . . . . 0.0 109.328 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.435 ' N ' ' O ' ' A' ' 54' ' ' LEU . 12.0 mt -51.95 -61.02 2.52 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 109.257 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 68.2 mt -45.43 -62.84 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 109.314 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . 0.468 ' CB ' HD12 ' A' ' 69' ' ' ILE . . . -47.0 -32.52 3.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -76.18 -42.64 45.79 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 2.2 mm100 -67.0 -38.57 86.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 110.286 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 19.9 p -79.5 -65.18 1.03 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.131 . . . . 0.0 110.429 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 138.03 -13.08 3.6 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.463 1.102 . . . . 0.0 110.997 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 13.9 p -71.23 -141.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 0.77 . . . . 0.0 110.377 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 65' ' ' ARG . . . . . 0.407 ' HB3' ' ND2' ' A' ' 67' ' ' ASN . 3.6 mpp_? -132.05 146.98 52.41 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.512 1.132 . . . . 0.0 110.29 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 21.4 p-90 -64.02 -22.52 66.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 107.998 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . 0.407 ' ND2' ' HB3' ' A' ' 65' ' ' ARG . 11.6 p30 -85.31 -4.45 59.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.328 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -117.83 35.43 4.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 109.308 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . 0.468 HD12 ' CB ' ' A' ' 59' ' ' ALA . 91.6 mt -138.09 122.64 22.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 109.308 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.7 t -120.95 124.44 72.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . 0.461 HD23 ' CE ' ' A' ' 55' ' ' LYS . 3.3 mm? -106.55 114.53 28.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 109.305 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 10.1 mtpt -120.87 150.2 41.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.306 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.431 ' O ' ' N ' ' A' ' 75' ' ' TYR . 6.2 tptt -127.42 94.13 3.9 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.093 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 21.9 m95 65.51 -80.47 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . 0.431 ' N ' ' O ' ' A' ' 73' ' ' LYS . 38.9 t80 -125.55 -42.63 1.94 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 110.996 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 3.7 m -63.65 154.06 34.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 110.37 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.0 mt -118.03 128.47 75.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.122 . . . . 0.0 109.316 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 7.0 m-30 -75.2 110.95 9.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.979 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 21.1 mmtm -66.45 -179.39 0.81 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 109.285 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -97.68 -30.19 12.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 109.35 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 52.2 p-80 -80.09 -10.75 59.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 0.0 109.631 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . . . . . . . . . 41.2 t -101.45 104.0 15.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 12.0 p -75.93 -164.66 0.38 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 110.015 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 84' ' ' LEU . . . . . 0.459 HD13 ' CD1' ' A' ' 89' ' ' ILE . 0.2 OUTLIER -81.66 -35.68 29.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -60.64 -16.52 45.36 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.506 1.129 . . . . 0.0 111.02 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 20.2 m-20 -93.19 -28.76 16.09 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 0.786 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 87' ' ' TYR . . . . . . . . . . . . . 2.4 m-85 -97.59 -4.71 37.1 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.555 1.16 . . . . 0.0 111.001 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . 0.432 ' N ' ' O ' ' A' ' 84' ' ' LEU . 44.8 mt-10 54.02 28.07 8.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 110.301 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.459 ' CD1' HD13 ' A' ' 84' ' ' LEU . 18.8 mt -43.1 153.57 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 109.284 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 35.4 m-70 -109.97 142.91 40.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.609 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 91' ' ' ASP . . . . . 0.403 ' CG ' ' O ' ' A' ' 91' ' ' ASP . 7.5 p-10 -61.81 106.52 0.7 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 114.37 15.18 8.43 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.534 1.147 . . . . 0.0 110.997 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 93' ' ' MET . . . . . 0.404 ' SD ' ' CD1' ' A' ' 95' ' ' LEU . 3.6 ttt -67.95 155.84 38.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 0.794 . . . . 0.0 111.02 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -126.7 113.92 17.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 95' ' ' LEU . . . . . 0.491 ' N ' ' CD2' ' A' ' 95' ' ' LEU . 0.0 OUTLIER -108.4 -179.98 4.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 0.0 109.336 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . 0.563 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 5.8 mm-40 -96.61 111.34 23.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.28 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 97' ' ' LEU . . . . . . . . . . . . . 7.1 tp -91.62 125.32 36.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 98' ' ' TYR . . . . . 0.563 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 21.9 m-85 -139.7 140.81 36.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 111.021 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 69.9 m-85 -103.62 135.77 44.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 110.995 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 15.9 mm-40 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.135 . . . . 0.0 110.26 -179.974 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -69.88 153.61 43.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 110.409 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' MET . . . . . 0.473 ' CE ' ' HB2' ' A' ' 44' ' ' LYS . 0.0 OUTLIER -89.17 133.68 34.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 111.042 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 5.2 pt -143.72 136.1 23.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 109.276 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -100.42 128.61 46.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.451 ' CG2' HD21 ' A' ' 54' ' ' LEU . 7.4 m -98.96 157.21 3.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . 0.467 HG11 ' CD ' ' A' ' 40' ' ' LYS . 80.7 t -125.93 112.49 30.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.319 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.8 m -95.3 122.22 37.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 108.274 -179.933 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 32.0 m-80 -105.65 101.26 10.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.582 1.176 . . . . 0.0 109.317 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 2.5 p-10 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.445 1.09 . . . . 0.0 109.339 179.996 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . 0.467 ' CD ' HG11 ' A' ' 32' ' ' VAL . 26.5 mtmt . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 75.7 t -126.6 99.37 5.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.5 mtp85 -85.05 125.81 33.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.277 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 77.0 t -127.76 142.44 43.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.345 179.944 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . 0.473 ' HB2' ' CE ' ' A' ' 28' ' ' MET . 0.0 OUTLIER -90.52 131.22 36.38 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.254 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.3 p -152.62 173.13 15.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.098 . . . . 0.0 108.289 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . 0.417 ' ND2' ' HG2' ' A' ' 28' ' ' MET . 7.0 m120 -119.84 168.22 11.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 109.309 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 43.9 p -78.87 -15.25 58.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 110.388 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -72.85 -27.22 61.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.29 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' ASP . . . . . 0.445 ' OD1' ' N ' ' A' ' 50' ' ' THR . 0.0 OUTLIER -82.29 172.59 12.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.287 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' THR . . . . . 0.445 ' N ' ' OD1' ' A' ' 49' ' ' ASP . 25.2 p -125.45 165.44 18.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.441 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' ILE . . . . . 0.464 ' CG2' ' HE3' ' A' ' 55' ' ' LYS . 42.7 mm -40.02 -42.24 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -56.49 -69.73 1.19 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.477 1.11 . . . . 0.0 111.018 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 73.3 m-20 -50.06 -34.41 21.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 0.755 . . . . 0.0 109.327 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' LEU . . . . . 0.571 ' CD1' ' N ' ' A' ' 55' ' ' LYS . 0.7 OUTLIER -65.38 -67.06 0.47 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 109.273 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . 0.571 ' N ' ' CD1' ' A' ' 54' ' ' LEU . 63.0 mttt -37.71 -45.11 0.77 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 8.2 mttt -49.26 -55.36 12.92 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 109.294 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.449 ' O ' ' N ' ' A' ' 60' ' ' ALA . 15.7 mt -48.53 -65.17 0.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . 0.422 ' CD1' HD11 ' A' ' 54' ' ' LEU . 8.1 mt -44.56 -58.72 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 109.319 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . 0.445 ' CB ' ' CD1' ' A' ' 69' ' ' ILE . . . -51.98 -30.98 27.28 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.287 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -75.96 -38.25 57.74 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -73.58 -53.62 10.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 110.291 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 24.6 p -60.9 -54.87 39.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.15 . . . . 0.0 110.414 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 126.67 -8.53 7.31 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.478 1.111 . . . . 0.0 110.997 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 43.6 p -72.96 -145.42 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 0.752 . . . . 0.0 110.415 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -131.01 145.23 51.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 110.302 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 17.5 p-90 -65.02 -16.67 63.7 Favored 'General case' 0 C--N 1.324 -0.503 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 30.6 p30 -97.01 9.29 42.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.45 1.094 . . . . 0.0 109.293 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 2.4 mtmm -134.92 37.61 3.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . 0.445 ' CD1' ' CB ' ' A' ' 59' ' ' ALA . 98.7 mt -138.38 117.97 14.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 109.258 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 6.5 t -112.55 110.63 32.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 27.0 mt -95.98 114.7 26.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.355 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 20.0 mttt -123.56 152.47 41.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.464 ' HB2' ' CE2' ' A' ' 78' ' ' PHE . 1.3 tptp -126.15 100.12 6.18 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 29.7 m95 63.62 -82.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 108.035 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . 0.435 ' N ' ' O ' ' A' ' 73' ' ' LYS . 1.2 t80 -141.38 31.76 1.7 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 110.995 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 1.5 m -121.8 147.68 45.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.444 1.09 . . . . 0.0 110.406 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.5 mt -107.16 122.11 60.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 78' ' ' PHE . . . . . 0.464 ' CE2' ' HB2' ' A' ' 73' ' ' LYS . 8.8 m-85 -84.78 113.73 21.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 110.983 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 79' ' ' LYS . . . . . 0.555 ' HB3' ' CE1' ' A' ' 81' ' ' HIS . 23.0 mmtt -79.97 155.7 27.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -82.07 -24.91 34.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . 0.555 ' CE1' ' HB3' ' A' ' 79' ' ' LYS . 6.3 p-80 -74.91 -17.15 60.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.601 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.558 ' CG1' ' CE2' ' A' ' 87' ' ' TYR . 17.9 t -97.29 130.41 45.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.15 . . . . 0.0 109.259 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -80.33 168.26 19.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.984 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 84' ' ' LEU . . . . . 0.412 ' CB ' HD11 ' A' ' 89' ' ' ILE . 2.7 mp -68.24 -42.93 78.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.301 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -60.99 -19.93 57.21 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.484 1.115 . . . . 0.0 111.021 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -81.24 -44.78 17.26 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.514 0.773 . . . . 0.0 109.325 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 87' ' ' TYR . . . . . 0.558 ' CE2' ' CG1' ' A' ' 82' ' ' VAL . 5.4 m-85 -76.09 -3.25 34.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.946 -179.95 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 64.6 44.64 3.85 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 110.249 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.412 HD11 ' CB ' ' A' ' 84' ' ' LEU . 89.5 mt -77.54 126.26 37.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.434 1.084 . . . . 0.0 109.334 179.946 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 64.8 m-70 -102.85 152.21 21.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 109.592 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 4.7 t0 -59.57 111.09 1.28 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 109.33 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 123.65 -22.56 6.89 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.531 1.144 . . . . 0.0 111.039 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -38.29 144.91 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 0.794 . . . . 0.0 111.002 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 3.6 m-80 -119.58 105.37 11.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.27 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 95' ' ' LEU . . . . . 0.402 ' N ' ' CD1' ' A' ' 95' ' ' LEU . 0.1 OUTLIER -97.39 139.64 33.03 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 0.0 109.259 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . 0.561 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 60.6 mt-10 -62.73 114.45 3.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.483 1.114 . . . . 0.0 110.308 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 97' ' ' LEU . . . . . . . . . . . . . 7.8 tp -88.07 128.16 35.41 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.533 1.146 . . . . 0.0 109.31 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 98' ' ' TYR . . . . . 0.561 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 18.9 m-85 -145.24 142.83 29.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 111.03 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 30.4 m-85 -105.02 135.52 46.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 111.015 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 3.4 mp0 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 0.0 110.331 179.958 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -82.32 153.48 25.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 110.396 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -94.44 132.42 39.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 111.031 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 3.1 pt -145.74 135.32 17.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.504 1.127 . . . . 0.0 109.298 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -88.67 135.24 33.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 110.28 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 13.9 m -110.63 157.67 11.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 109.338 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.7 t -123.99 117.52 51.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 109.318 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.463 ' HB3' ' CD1' ' A' ' 97' ' ' LEU . 59.2 m -108.46 103.35 12.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 108.341 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 20.3 m-80 -75.81 99.7 4.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.349 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . 0.488 ' CB ' ' CD2' ' A' ' 97' ' ' LEU . 10.9 p-10 . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 0.0 109.287 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.8 mtmp? . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 77.7 t -119.51 98.4 6.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 109.288 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 53.7 mtt-85 -93.69 108.35 20.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 110.309 179.944 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . 0.414 HG11 ' N ' ' A' ' 44' ' ' LYS . 71.0 t -115.63 143.62 25.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . 0.414 ' N ' HG11 ' A' ' 43' ' ' VAL . 1.5 mttt -90.08 132.29 35.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.314 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.6 p -151.16 173.49 14.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 108.294 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 28.9 m-80 -120.19 163.04 18.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.114 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 18.3 p -69.63 -19.53 63.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.394 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 34.2 t70 -71.95 -27.54 62.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 31.5 m-20 -84.3 138.69 32.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 17.2 p -89.17 164.82 14.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 0.0 110.383 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' ILE . . . . . 0.465 ' CG2' ' HE3' ' A' ' 55' ' ' LYS . 10.0 mm -46.01 -44.07 5.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.297 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -52.88 -60.14 8.41 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.541 1.15 . . . . 0.0 110.979 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 22.8 m-20 -55.9 -39.03 71.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.464 0.743 . . . . 0.0 109.308 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' LEU . . . . . 0.565 ' CD1' ' N ' ' A' ' 55' ' ' LYS . 0.8 OUTLIER -62.21 -67.33 0.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.266 -179.963 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . 0.565 ' N ' ' CD1' ' A' ' 54' ' ' LEU . 72.0 mttt -38.88 -48.02 1.5 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 109.318 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 46.0 mttt -46.38 -54.71 8.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.456 ' O ' ' N ' ' A' ' 60' ' ' ALA . 13.7 mt -50.42 -59.78 3.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 109.331 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . 0.467 HD13 ' CD1' ' A' ' 54' ' ' LEU . 42.5 mt -43.3 -66.3 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.278 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -46.71 -28.44 1.5 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.126 . . . . 0.0 109.315 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -78.97 -40.58 31.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.288 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 61' ' ' GLN . . . . . 0.442 ' N ' ' O ' ' A' ' 58' ' ' ILE . 1.2 mm100 -72.5 -42.81 64.43 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 110.295 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 79.6 p -80.12 -49.86 11.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 110.377 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 120.62 1.69 11.95 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.458 1.098 . . . . 0.0 110.978 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 13.5 p -81.22 -169.87 2.47 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 0.779 . . . . 0.0 110.431 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -101.59 133.87 45.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 110.242 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 20.1 p-90 -58.38 -19.2 33.79 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 108.018 -1.104 . . . . 0.0 108.018 179.926 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 14.2 p30 -97.95 14.07 28.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.153 . . . . 0.0 109.269 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 15.8 mttt -132.6 29.73 4.17 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.461 1.101 . . . . 0.0 109.33 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 43.2 mt -132.57 109.44 14.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.293 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 15.1 t -105.14 115.6 47.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.117 . . . . 0.0 109.28 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 13.8 mt -102.37 114.17 28.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 109.3 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.9 mttt -123.85 165.59 17.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.447 ' O ' ' N ' ' A' ' 75' ' ' TYR . 5.5 tptp -135.03 99.04 4.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.293 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 29.0 m95 65.07 -80.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 107.986 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . 0.447 ' N ' ' O ' ' A' ' 73' ' ' LYS . 0.1 OUTLIER -143.54 31.36 1.33 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 111.004 179.975 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 53.7 m -123.19 140.32 53.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 110.446 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.7 mp -100.21 126.91 53.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 6.6 m-30 -92.68 105.01 17.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 110.997 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 15.9 mmtt -57.92 165.6 1.76 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.341 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -88.32 -19.6 26.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.8 p80 -86.99 -12.94 45.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.621 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.489 HG13 ' CZ ' ' A' ' 87' ' ' TYR . 47.6 t -95.6 124.94 48.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 2.6 p -93.47 -178.5 4.74 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 110.022 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 84' ' ' LEU . . . . . 0.459 HD13 ' CD1' ' A' ' 89' ' ' ILE . 0.4 OUTLIER -68.16 -39.01 82.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 109.277 -179.995 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -58.24 -25.85 57.96 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.525 1.14 . . . . 0.0 110.992 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 86' ' ' ASP . . . . . 0.433 ' CB ' HG12 ' A' ' 82' ' ' VAL . 1.0 OUTLIER -73.99 -43.58 57.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 0.745 . . . . 0.0 109.289 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 87' ' ' TYR . . . . . 0.489 ' CZ ' HG13 ' A' ' 82' ' ' VAL . 20.4 m-85 -88.08 -0.75 57.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.987 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 49.42 43.35 23.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.459 ' CD1' HD13 ' A' ' 84' ' ' LEU . 21.7 mt -61.8 167.05 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.342 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . 0.452 ' N ' ' CG2' ' A' ' 89' ' ' ILE . 60.2 m-70 -120.85 146.9 46.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.643 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 91' ' ' ASP . . . . . 0.4 ' OD1' ' O ' ' A' ' 91' ' ' ASP . 28.6 p-10 -59.01 109.85 0.92 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.272 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 114.22 22.41 5.22 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.534 1.146 . . . . 0.0 111.004 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 93' ' ' MET . . . . . 0.407 ' HG3' ' N ' ' A' ' 94' ' ' ASN . 1.3 tpt -75.85 153.07 37.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 0.791 . . . . 0.0 110.978 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 94' ' ' ASN . . . . . 0.407 ' N ' ' HG3' ' A' ' 93' ' ' MET . 3.7 m-80 -122.26 105.29 10.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 95' ' ' LEU . . . . . 0.462 ' CD2' ' N ' ' A' ' 95' ' ' LEU . 0.8 OUTLIER -97.62 155.5 16.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.276 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . 0.505 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 4.5 mm-40 -77.74 114.45 16.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 110.284 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 97' ' ' LEU . . . . . 0.584 ' O ' ' CD1' ' A' ' 98' ' ' TYR . 9.0 tt -89.69 134.86 33.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.434 1.084 . . . . 0.0 109.294 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 98' ' ' TYR . . . . . 0.584 ' CD1' ' O ' ' A' ' 97' ' ' LEU . 21.2 m-85 -150.59 132.03 14.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 111.025 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 99' ' ' TYR . . . . . 0.493 ' CZ ' HD22 ' A' ' 97' ' ' LEU . 24.5 m-85 -96.87 142.41 28.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 110.991 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 15.5 mm100 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.286 179.997 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.3 m -95.99 155.15 16.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 0.0 110.373 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -99.16 128.41 45.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 110.995 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 9.2 pt -140.68 141.13 32.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.448 ' O ' ' N ' ' A' ' 92' ' ' GLY . 0.8 OUTLIER -103.85 129.29 51.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 110.268 -179.967 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.459 ' CG2' HD12 ' A' ' 54' ' ' LEU . 16.0 m -105.91 162.98 4.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 109.302 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 88.5 t -120.79 137.09 55.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.426 ' HB3' ' CD1' ' A' ' 97' ' ' LEU . 18.8 m -114.28 101.87 9.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 108.294 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . 0.438 ' ND2' ' OD1' ' A' ' 94' ' ' ASN . 23.7 m-20 -87.73 99.24 11.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . 0.469 ' HB2' ' CD2' ' A' ' 97' ' ' LEU . 1.1 p-10 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 15.5 mtmt . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 85.9 t -92.19 98.0 7.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.316 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.7 113.84 22.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.315 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 73.7 t -118.95 141.92 36.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.19 129.78 34.74 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.5 p -148.78 173.07 13.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.108 . . . . 0.0 108.364 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 18.1 m-80 -125.41 162.43 24.85 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.515 1.134 . . . . 0.0 109.325 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 23.4 p -67.36 -16.0 64.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 110.376 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . 0.405 ' CG ' ' OD1' ' A' ' 49' ' ' ASP . 1.0 OUTLIER -74.72 -28.22 60.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.556 1.16 . . . . 0.0 109.319 -179.985 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' ASP . . . . . 0.405 ' OD1' ' CG ' ' A' ' 48' ' ' ASP . 0.5 OUTLIER -84.22 143.53 29.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 109.279 179.979 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 51' ' ' ILE . 43.0 p -96.12 157.55 15.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 110.34 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' ILE . . . . . 0.403 ' C ' ' O ' ' A' ' 50' ' ' THR . 10.1 mm -39.74 -44.61 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -51.38 -55.14 20.92 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.468 1.105 . . . . 0.0 110.963 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 43.3 m-20 -58.15 -39.07 77.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 0.76 . . . . 0.0 109.329 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' LEU . . . . . 0.459 HD12 ' CG2' ' A' ' 31' ' ' VAL . 64.3 tp -58.9 -53.48 57.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.345 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 82.6 mttt -49.43 -46.72 48.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.449 ' HG2' ' CB ' ' A' ' 66' ' ' TRP . 40.8 mttt -52.2 -58.15 7.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.328 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.453 ' O ' ' N ' ' A' ' 60' ' ' ALA . 45.8 mt -49.54 -58.62 4.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.165 . . . . 0.0 109.275 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 23.3 mt -43.76 -59.99 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . 0.456 ' CB ' HD12 ' A' ' 69' ' ' ILE . . . -52.89 -31.48 40.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -73.88 -42.43 60.74 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -70.87 -48.93 51.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.563 1.164 . . . . 0.0 110.317 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 24.2 p -69.25 -59.64 2.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.42 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 133.21 -18.25 4.46 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.509 1.13 . . . . 0.0 110.971 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 45.3 p -62.03 -144.78 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 0.734 . . . . 0.0 110.407 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.08 144.02 51.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.557 1.16 . . . . 0.0 110.314 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 66' ' ' TRP . . . . . 0.449 ' CB ' ' HG2' ' A' ' 56' ' ' LYS . 21.7 p-90 -61.54 -20.91 63.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.562 1.164 . . . . 0.0 108.035 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.2 p-10 -99.4 20.71 13.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -138.14 27.85 2.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.55 1.156 . . . . 0.0 109.262 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . 0.456 HD12 ' CB ' ' A' ' 59' ' ' ALA . 36.5 mt -133.39 117.86 29.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 109.32 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 70' ' ' VAL . . . . . 0.42 ' CG2' ' NE2' ' A' ' 100' ' ' GLN . 11.0 t -114.97 123.78 70.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.308 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . 0.412 ' CD2' HG23 ' A' ' 69' ' ' ILE . 2.7 mm? -108.44 113.72 27.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 39.4 mttt -120.65 155.33 34.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 109.314 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.472 ' O ' ' N ' ' A' ' 75' ' ' TYR . 3.4 tptp -129.11 99.75 5.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 109.349 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 16.0 m95 66.09 -76.0 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . 0.472 ' N ' ' O ' ' A' ' 73' ' ' LYS . 1.0 OUTLIER -134.01 -43.3 0.8 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 111.009 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 4.7 m -62.91 145.0 56.2 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.433 1.083 . . . . 0.0 110.419 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.6 mp -106.13 147.29 11.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 109.308 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 78' ' ' PHE . . . . . 0.569 ' CE2' HD23 ' A' ' 95' ' ' LEU . 6.1 m-30 -98.73 112.23 24.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 111.001 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 79' ' ' LYS . . . . . 0.43 ' HB2' ' CG2' ' A' ' 82' ' ' VAL . 0.0 OUTLIER -57.76 -179.85 0.05 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -88.56 -36.97 16.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.4 p-80 -93.52 55.49 2.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.425 1.078 . . . . 0.0 109.571 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.57 HG12 ' CE2' ' A' ' 87' ' ' TYR . 93.5 t -128.52 118.31 47.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.333 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 61.7 p -83.47 151.22 25.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.121 . . . . 0.0 110.018 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 84' ' ' LEU . . . . . 0.477 HD13 ' CD1' ' A' ' 89' ' ' ILE . 2.7 mm? -59.4 -24.56 63.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -80.81 -13.55 81.17 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.5 1.125 . . . . 0.0 110.97 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 86.1 m-20 -80.29 -49.19 11.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 0.769 . . . . 0.0 109.29 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 87' ' ' TYR . . . . . 0.57 ' CE2' HG12 ' A' ' 82' ' ' VAL . 1.9 m-85 -84.78 -3.34 58.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 111.034 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 6.9 mm-40 65.21 23.57 12.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 110.308 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.477 ' CD1' HD13 ' A' ' 84' ' ' LEU . 79.9 mt -50.54 149.51 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.544 1.153 . . . . 0.0 109.291 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 31.8 m-70 -111.4 154.9 23.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 109.592 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -68.02 102.09 1.24 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 92' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 114.79 21.0 5.53 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.531 1.144 . . . . 0.0 110.969 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 2.1 ttt -78.84 129.87 35.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 0.79 . . . . 0.0 111.001 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 94' ' ' ASN . . . . . 0.438 ' OD1' ' ND2' ' A' ' 34' ' ' ASN . 7.3 m-80 -86.15 132.95 33.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.145 . . . . 0.0 109.294 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 95' ' ' LEU . . . . . 0.569 HD23 ' CE2' ' A' ' 78' ' ' PHE . 11.7 mt -129.94 159.38 36.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.285 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . 0.571 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 4.4 mp0 -81.84 110.81 17.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.27 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 97' ' ' LEU . . . . . 0.518 HD22 ' CZ ' ' A' ' 99' ' ' TYR . 4.6 tt -88.4 131.63 34.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.278 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 98' ' ' TYR . . . . . 0.571 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 23.3 m-85 -144.93 145.98 31.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.142 . . . . 0.0 111.006 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 99' ' ' TYR . . . . . 0.518 ' CZ ' HD22 ' A' ' 97' ' ' LEU . 54.9 m-85 -108.73 135.65 49.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 111.023 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 100' ' ' GLN . . . . . 0.483 ' NE2' ' N ' ' A' ' 100' ' ' GLN . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 110.318 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.4 m -72.92 153.28 41.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.525 1.141 . . . . 0.0 110.39 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 1.5 ttm -106.31 135.62 47.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.106 . . . . 0.0 110.984 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 6.2 pt -142.73 143.28 25.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 109.357 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -94.73 125.37 39.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 110.307 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 17.4 m -100.13 167.13 2.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.339 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 61.4 t -130.84 99.16 3.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.267 -179.949 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.466 ' HB3' ' CD2' ' A' ' 97' ' ' LEU . 1.8 m -78.41 105.62 9.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 0.0 108.33 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 16.7 m-80 -76.56 105.22 7.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.262 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.362 179.936 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 73.6 t -131.94 98.2 3.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.313 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 7.5 mtp180 -80.37 136.53 36.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.292 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 97.3 t -131.58 152.58 37.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 17.4 mtmt -96.85 128.05 43.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.317 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.5 p -152.7 173.22 15.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.495 1.122 . . . . 0.0 108.337 -179.95 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 23.5 m-80 -124.55 163.24 22.32 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 71.1 p -67.3 -25.12 65.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.49 1.119 . . . . 0.0 110.4 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -69.44 -27.52 65.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 11.1 m-20 -83.04 133.68 35.07 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.095 . . . . 0.0 109.305 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 17.0 p -83.85 166.08 18.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.157 . . . . 0.0 110.397 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 5.5 mm -49.33 -47.25 19.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 109.34 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -49.67 -45.23 38.82 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.436 1.085 . . . . 0.0 110.981 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -69.27 -38.15 78.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 0.775 . . . . 0.0 109.274 -179.922 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' LEU . . . . . . . . . . . . . 32.1 tp -64.27 -46.54 83.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 60.0 mttt -55.81 -40.85 73.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.456 1.097 . . . . 0.0 109.292 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 67.2 mttt -55.05 -56.9 14.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.425 ' O ' ' N ' ' A' ' 61' ' ' GLN . 23.3 mt -50.8 -54.79 20.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 109.332 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 21.1 mt -46.8 -61.77 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.155 . . . . 0.0 109.266 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . 0.433 ' O ' ' N ' ' A' ' 63' ' ' GLY . . . -53.35 -29.54 34.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.352 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -74.63 -37.75 62.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.127 . . . . 0.0 109.295 179.945 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 61' ' ' GLN . . . . . 0.425 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.0 OUTLIER -76.66 -49.24 16.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 110.288 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 19.1 p -75.35 -33.43 61.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.512 1.133 . . . . 0.0 110.412 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 63' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 59' ' ' ALA . . . 108.99 -23.0 24.47 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.514 1.134 . . . . 0.0 110.989 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 16.2 p -55.06 -171.63 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.558 0.799 . . . . 0.0 110.4 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 65' ' ' ARG . . . . . 0.427 ' O ' ' N ' ' A' ' 68' ' ' LYS . 22.2 mtm180 -103.88 136.49 43.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 110.323 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 20.4 p-90 -57.12 -21.21 30.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 108.031 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 2.1 p-10 -96.35 19.2 12.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.301 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 68' ' ' LYS . . . . . 0.427 ' N ' ' O ' ' A' ' 65' ' ' ARG . 0.0 OUTLIER -141.16 36.36 1.72 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.108 . . . . 0.0 109.284 -179.962 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . 0.432 ' CD1' ' CB ' ' A' ' 59' ' ' ALA . 69.1 mt -134.39 130.06 53.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.561 1.163 . . . . 0.0 109.249 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.3 t -126.2 119.79 55.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.446 1.091 . . . . 0.0 109.309 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -98.15 114.81 27.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.293 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . 0.408 ' O ' ' N ' ' A' ' 96' ' ' GLU . 4.5 mttm -123.37 148.34 46.16 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 109.267 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.443 ' O ' ' N ' ' A' ' 75' ' ' TYR . 7.0 tptt -124.29 99.74 6.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.336 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 19.6 m95 65.06 -79.96 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 108.019 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . 0.443 ' N ' ' O ' ' A' ' 73' ' ' LYS . 6.0 p90 -144.69 33.76 1.15 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.44 1.087 . . . . 0.0 110.999 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.5 m -122.96 153.62 39.5 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.547 1.154 . . . . 0.0 110.42 179.947 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.7 mt -110.85 137.31 43.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 109.302 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 78' ' ' PHE . . . . . 0.553 ' CE2' HD23 ' A' ' 95' ' ' LEU . 3.3 m-85 -106.5 114.12 28.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 111.037 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 2.8 mmtt -67.79 178.53 1.69 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 109.293 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -96.64 -31.13 12.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 0.0 109.25 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 8.4 p80 -76.62 -2.51 32.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.625 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.451 HG13 ' CB ' ' A' ' 86' ' ' ASP . 59.7 t -108.59 122.11 62.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.331 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 90.9 p -95.43 -173.1 2.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.971 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 84' ' ' LEU . . . . . 0.463 HD12 ' CD1' ' A' ' 89' ' ' ILE . 0.4 OUTLIER -71.71 -34.84 69.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.108 . . . . 0.0 109.296 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -63.88 -28.03 72.1 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.47 1.106 . . . . 0.0 111.021 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 86' ' ' ASP . . . . . 0.451 ' CB ' HG13 ' A' ' 82' ' ' VAL . 59.4 m-20 -74.99 -54.36 7.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 0.742 . . . . 0.0 109.292 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 87' ' ' TYR . . . . . . . . . . . . . 7.3 m-85 -74.38 -1.51 21.29 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 1.147 . . . . 0.0 110.974 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 47.2 mt-10 47.25 65.12 1.33 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 110.303 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.463 ' CD1' HD12 ' A' ' 84' ' ' LEU . 8.3 mt -87.88 167.38 1.74 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 109.293 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . 0.42 ' N ' ' CG2' ' A' ' 89' ' ' ILE . 57.0 m-70 -121.2 156.14 33.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 109.607 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 1.6 p-10 -55.55 139.43 44.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.299 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 71.71 43.77 50.49 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.476 1.11 . . . . 0.0 111.04 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 93' ' ' MET . . . . . 0.418 ' HG2' ' CG2' ' A' ' 89' ' ' ILE . 0.3 OUTLIER -85.14 148.46 26.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 0.798 . . . . 0.0 111.013 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 7.8 m-80 -108.01 119.55 39.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 95' ' ' LEU . . . . . 0.553 HD23 ' CE2' ' A' ' 78' ' ' PHE . 1.9 mt -128.55 133.32 48.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.118 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . 0.408 ' N ' ' O ' ' A' ' 72' ' ' LYS . 4.7 mm-40 -66.59 115.38 6.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.317 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 97' ' ' LEU . . . . . 0.466 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 3.8 tp -92.3 127.51 37.8 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.293 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 98' ' ' TYR . . . . . . . . . . . . . 25.8 m-85 -133.56 166.33 22.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 0.0 110.986 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 26.2 m-85 -123.27 137.78 54.78 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.096 . . . . 0.0 110.99 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 25.8 mm-40 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.296 179.956 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 6.8 m -94.53 157.14 16.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.41 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -102.3 133.63 46.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.558 1.161 . . . . 0.0 110.969 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 6.3 pt -145.18 142.03 22.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.43 ' O ' ' N ' ' A' ' 92' ' ' GLY . 2.0 tt0 -101.2 125.13 47.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 110.277 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 18.7 m -107.99 171.17 2.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 109.264 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 95.4 t -125.35 137.9 56.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.567 1.167 . . . . 0.0 109.278 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.458 ' HB3' ' CD2' ' A' ' 97' ' ' LEU . 97.1 m -115.64 106.87 14.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 0.0 108.279 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 22.8 m-80 -80.99 110.55 16.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.28 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 17.4 mtmt . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.333 -0.618 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 17.1 t -116.99 98.11 6.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 7.5 mtp180 -87.77 137.48 32.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 110.296 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 76.8 t -135.73 137.88 48.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.553 1.158 . . . . 0.0 109.303 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.8 mttt -79.88 134.45 36.3 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.569 1.168 . . . . 0.0 109.321 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . 0.419 ' SG ' ' CD1' ' A' ' 54' ' ' LEU . 1.4 p -153.06 173.34 15.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 108.331 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 11.5 m-80 -122.81 164.56 18.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 0.0 109.291 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 45.3 p -71.89 -21.78 61.59 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 110.411 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 20.3 t0 -68.98 -27.12 65.42 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -84.64 164.51 18.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 109.339 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 24.8 p -115.89 166.97 11.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.566 1.166 . . . . 0.0 110.409 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 43.0 mm -43.2 -54.02 0.88 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.307 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -44.24 -54.33 6.32 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.535 1.147 . . . . 0.0 111.034 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 33.4 m-20 -53.25 -45.14 68.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 0.744 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' LEU . . . . . 0.419 ' CD1' ' SG ' ' A' ' 45' ' ' CYS . 13.8 tp -56.21 -48.78 75.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.271 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 48.7 mttt -49.24 -52.52 26.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 109.309 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.44 ' HA ' ' CB ' ' A' ' 66' ' ' TRP . 1.4 mttt -45.21 -57.68 3.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 109.249 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.449 ' O ' ' N ' ' A' ' 60' ' ' ALA . 87.1 mt -55.05 -55.22 33.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.341 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . 0.411 ' CD1' ' HG ' ' A' ' 54' ' ' LEU . 26.4 mt -45.65 -55.55 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 109.271 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . 0.463 ' CA ' HD12 ' A' ' 69' ' ' ILE . . . -58.69 -27.83 65.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -78.09 -33.71 50.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 61' ' ' GLN . . . . . 0.428 ' N ' ' O ' ' A' ' 57' ' ' LEU . 1.1 mm-40 -78.68 -45.33 21.61 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.506 1.129 . . . . 0.0 110.283 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 20.0 p -83.78 -27.85 28.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 110.389 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 63' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 59' ' ' ALA . . . 105.12 -23.72 29.88 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.477 1.111 . . . . 0.0 111.04 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 64' ' ' THR . . . . . 0.436 ' O ' ' CB ' ' A' ' 59' ' ' ALA . 7.1 p -53.86 176.56 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 0.774 . . . . 0.0 110.396 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -91.11 137.53 32.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 110.331 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 66' ' ' TRP . . . . . 0.44 ' CB ' ' HA ' ' A' ' 56' ' ' LYS . 25.7 p-90 -57.9 -21.05 41.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 107.936 -179.936 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 4.1 p30 -98.1 23.34 8.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 19.8 mttt -143.83 37.43 1.31 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . 0.463 HD12 ' CA ' ' A' ' 59' ' ' ALA . 68.1 mt -134.45 130.34 53.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.2 t -127.6 129.72 70.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.323 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -108.43 114.68 28.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 109.324 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . 0.441 ' HD3' ' CE2' ' A' ' 98' ' ' TYR . 41.7 mtpt -122.66 149.42 44.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.348 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.444 ' NZ ' ' O ' ' A' ' 94' ' ' ASN . 6.6 tptp -128.39 104.83 7.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 109.315 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 4.3 m95 67.66 -74.4 0.07 Allowed 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . 0.444 ' N ' ' O ' ' A' ' 73' ' ' LYS . 0.6 OUTLIER -137.23 -44.69 0.56 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 0.0 111.011 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 76' ' ' THR . . . . . 0.41 HG21 ' N ' ' A' ' 77' ' ' ILE . 2.4 m -63.82 150.31 45.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 110.404 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . 0.41 ' N ' HG21 ' A' ' 76' ' ' THR . 2.4 mp -109.2 147.17 13.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 78' ' ' PHE . . . . . 0.67 ' CE2' ' CD2' ' A' ' 95' ' ' LEU . 3.8 m-30 -94.62 115.68 27.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 110.96 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 79' ' ' LYS . . . . . 0.418 ' HB3' ' CD2' ' A' ' 81' ' ' HIS . 11.2 mmtt -65.89 166.38 11.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.26 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -97.59 -4.53 37.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.319 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . 0.418 ' CD2' ' HB3' ' A' ' 79' ' ' LYS . 18.5 p80 -98.42 -18.06 18.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 109.574 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . . . . . . . . . 61.3 t -91.03 120.2 39.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.546 1.154 . . . . 0.0 109.29 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.4 p -72.83 171.33 12.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.973 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 84' ' ' LEU . . . . . 0.465 ' CD2' HD11 ' A' ' 89' ' ' ILE . 1.2 mp -72.84 -36.6 67.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 109.358 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -63.91 -11.93 46.26 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.47 1.106 . . . . 0.0 111.023 179.947 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 23.9 m-20 -85.59 -49.18 8.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 0.756 . . . . 0.0 109.265 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 87' ' ' TYR . . . . . . . . . . . . . 4.1 m-85 -78.93 -9.12 59.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 0.0 111.007 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 69.52 21.76 6.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 110.277 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.465 HD11 ' CD2' ' A' ' 84' ' ' LEU . 95.1 mt -41.54 122.99 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.507 1.129 . . . . 0.0 109.283 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 57.6 m-70 -93.29 154.79 17.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 109.576 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 91' ' ' ASP . . . . . 0.402 ' C ' ' OD1' ' A' ' 91' ' ' ASP . 31.8 t0 -64.92 111.99 3.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 92' ' ' GLY . . . . . 0.43 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 114.09 7.16 19.64 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 7.1 tpp -57.49 142.88 42.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 0.767 . . . . 0.0 110.98 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 94' ' ' ASN . . . . . 0.444 ' O ' ' NZ ' ' A' ' 73' ' ' LYS . 6.1 m-80 -113.48 117.59 32.11 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 0.0 109.243 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 95' ' ' LEU . . . . . 0.67 ' CD2' ' CE2' ' A' ' 78' ' ' PHE . 0.5 OUTLIER -125.46 145.79 49.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 109.26 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -73.65 112.35 9.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 0.0 110.266 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 97' ' ' LEU . . . . . 0.458 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 3.9 tp -88.37 127.28 35.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 98' ' ' TYR . . . . . 0.441 ' CE2' ' HD3' ' A' ' 72' ' ' LYS . 32.0 m-85 -131.27 173.2 11.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 110.994 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 34.2 m-85 -131.11 133.06 45.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 111.009 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 12.1 mm-40 . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.511 1.132 . . . . 0.0 110.277 -179.974 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.2 m -81.95 153.11 26.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.133 . . . . 0.0 110.41 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -94.55 124.47 38.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.552 1.157 . . . . 0.0 111.012 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 6.6 pt -135.27 145.33 32.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.451 ' O ' ' N ' ' A' ' 92' ' ' GLY . 3.0 tt0 -108.55 127.36 53.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 110.328 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 14.0 m -100.3 162.66 3.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 109.319 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 60.8 t -125.01 108.33 19.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.113 . . . . 0.0 109.354 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.401 ' HB3' ' CD2' ' A' ' 97' ' ' LEU . 1.8 m -89.12 131.52 35.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 108.309 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.4 m-80 -100.74 99.67 10.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.118 . . . . 0.0 109.307 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . 0.434 ' HB3' ' CD2' ' A' ' 97' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 0.0 109.321 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.0 mtmt . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 20.3 t -126.53 114.16 36.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 109.277 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 9.4 mtp180 -96.47 125.92 41.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.13 . . . . 0.0 110.33 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . 0.406 HG13 ' N ' ' A' ' 44' ' ' LYS . 53.5 t -135.91 137.22 49.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 109.318 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . 0.406 ' N ' HG13 ' A' ' 43' ' ' VAL . 11.1 mttt -85.54 130.19 34.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.303 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.4 p -134.45 173.44 11.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 0.0 108.306 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . 0.409 ' OD1' ' CB ' ' A' ' 49' ' ' ASP . 0.4 OUTLIER -119.83 152.0 37.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.138 . . . . 0.0 109.319 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 68.8 p -68.38 -19.58 64.63 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.483 1.114 . . . . 0.0 110.371 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 3.4 t0 -75.87 -28.27 58.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 109.313 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' ASP . . . . . 0.409 ' CB ' ' OD1' ' A' ' 46' ' ' ASN . 12.0 m-20 -82.25 150.59 27.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.353 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 50' ' ' THR . . . . . 0.418 ' O ' ' C ' ' A' ' 51' ' ' ILE . 30.6 p -97.05 159.59 14.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 110.412 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 51' ' ' ILE . . . . . 0.418 ' C ' ' O ' ' A' ' 50' ' ' THR . 9.2 mm -39.15 -44.05 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.335 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -52.36 -57.44 13.53 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.494 1.121 . . . . 0.0 110.972 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -53.76 -40.16 65.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.486 0.756 . . . . 0.0 109.311 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' LEU . . . . . 0.578 ' CD1' ' N ' ' A' ' 55' ' ' LYS . 0.7 OUTLIER -60.02 -67.62 0.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.288 -179.966 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . 0.578 ' N ' ' CD1' ' A' ' 54' ' ' LEU . 61.1 mttt -38.36 -49.59 1.44 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.115 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 10.6 mttt -46.49 -56.01 6.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.445 ' O ' ' N ' ' A' ' 60' ' ' ALA . 19.0 mt -48.93 -65.05 0.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . 0.453 HD12 ' CD1' ' A' ' 54' ' ' LEU . 25.8 mt -46.03 -55.95 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.555 1.16 . . . . 0.0 109.276 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -52.32 -29.63 24.43 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 109.301 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.445 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -79.64 -37.65 35.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.427 1.079 . . . . 0.0 109.278 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 1.4 mm100 -72.74 -40.13 66.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 110.263 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 7.5 p -75.96 -65.16 0.94 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 0.0 110.397 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 137.99 -13.45 3.6 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.557 1.161 . . . . 0.0 110.982 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 18.5 p -68.18 -143.0 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 0.768 . . . . 0.0 110.426 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 3.7 mtt180 -131.26 143.29 50.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.475 1.109 . . . . 0.0 110.283 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 17.5 p-90 -63.84 -22.31 66.86 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 108.046 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.1 p-10 -90.12 2.52 55.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.088 . . . . 0.0 109.319 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 6.1 mtmt -125.89 35.04 4.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.276 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 97.5 mt -138.62 112.87 7.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.125 . . . . 0.0 109.322 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 8.2 t -106.08 135.65 43.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.269 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 33.9 mt -113.96 114.68 26.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.268 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 13.1 mtpt -125.42 143.71 50.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.469 ' HG2' ' CD2' ' A' ' 95' ' ' LEU . 0.1 OUTLIER -123.93 108.31 12.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 5.1 m95 68.22 -75.37 0.07 Allowed 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . 0.423 ' N ' ' O ' ' A' ' 73' ' ' LYS . 0.2 OUTLIER -156.15 30.36 0.35 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 0.0 111.002 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 3.2 m -122.66 147.78 46.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.434 1.084 . . . . 0.0 110.405 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.2 mt -102.13 132.75 47.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 78' ' ' PHE . . . . . 0.4 ' CG ' ' CE2' ' A' ' 87' ' ' TYR . 4.4 m-30 -101.61 108.26 19.76 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.482 1.114 . . . . 0.0 110.965 -179.947 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 2.4 mmtp -54.78 -172.17 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -93.92 -43.52 8.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.4 p-80 -81.52 53.15 2.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 109.594 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.562 HG13 ' CE2' ' A' ' 87' ' ' TYR . 74.0 t -128.71 113.87 31.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.488 1.118 . . . . 0.0 109.285 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 3.7 p -81.56 148.1 29.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.147 . . . . 0.0 109.98 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 84' ' ' LEU . . . . . 0.484 HD13 ' CD1' ' A' ' 89' ' ' ILE . 2.9 mm? -55.55 -28.19 53.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -74.64 -11.43 83.01 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.494 1.121 . . . . 0.0 110.986 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 78.9 m-20 -81.11 -50.51 9.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 0.757 . . . . 0.0 109.269 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 87' ' ' TYR . . . . . 0.562 ' CE2' HG13 ' A' ' 82' ' ' VAL . 5.0 m-85 -86.63 9.34 18.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 111.004 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 52.1 24.61 2.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.484 ' CD1' HD13 ' A' ' 84' ' ' LEU . 80.5 mt -48.95 157.5 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 39.9 m-70 -117.69 162.09 18.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.113 . . . . 0.0 109.604 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -75.28 98.18 3.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 92' ' ' GLY . . . . . 0.451 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 118.13 34.09 1.17 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.508 1.13 . . . . 0.0 110.984 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 6.7 ttm -81.93 157.09 24.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 0.735 . . . . 0.0 111.003 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 22.6 m-80 -121.94 108.4 13.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 95' ' ' LEU . . . . . 0.469 ' CD2' ' HG2' ' A' ' 73' ' ' LYS . 0.5 OUTLIER -109.36 -176.53 3.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 0.0 109.327 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . 0.563 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 61.1 mt-10 -101.31 106.14 17.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 110.298 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 97' ' ' LEU . . . . . 0.434 ' CD2' ' HB3' ' A' ' 35' ' ' ASP . 2.6 tp -88.37 127.03 35.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 98' ' ' TYR . . . . . 0.563 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 28.3 m-85 -139.87 156.44 46.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 111.013 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 46.1 m-85 -115.07 137.56 51.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 111.002 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 15.2 mm-40 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.455 1.097 . . . . 0.0 110.338 179.99 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.3 m -83.93 153.05 24.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.421 1.076 . . . . 0.0 110.43 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' MET . . . . . 0.447 ' CE ' ' HD2' ' A' ' 44' ' ' LYS . 1.8 ttm -104.22 136.04 44.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 111.004 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 7.0 pt -140.75 143.78 28.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 109.304 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -95.51 128.65 42.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.103 . . . . 0.0 110.313 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 3.0 m -109.8 143.55 19.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 70.8 t -109.79 99.22 8.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 0.0 109.296 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . 0.452 ' HB3' ' CD1' ' A' ' 97' ' ' LEU . 57.4 m -88.74 104.56 17.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.158 . . . . 0.0 108.286 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 21.9 m-80 -79.77 100.37 7.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.264 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . 0.463 ' HB2' ' CD2' ' A' ' 97' ' ' LEU . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 6.6 mtmt . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 78.5 t -122.66 98.3 5.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 109.286 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -94.14 110.43 22.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.125 . . . . 0.0 110.295 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 75.6 t -118.05 142.87 30.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.488 1.117 . . . . 0.0 109.313 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . 0.447 ' HD2' ' CE ' ' A' ' 28' ' ' MET . 0.0 OUTLIER -94.26 127.8 40.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 1.166 . . . . 0.0 109.265 -179.965 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.3 p -147.44 173.14 12.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 108.29 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 22.5 m120 -113.65 162.99 15.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 59.8 p -70.95 -23.86 62.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 110.406 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -69.11 -25.79 64.59 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.558 1.161 . . . . 0.0 109.321 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 42.8 m-20 -82.12 140.14 33.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.278 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 22.5 p -93.82 166.26 12.28 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.58 1.175 . . . . 0.0 110.366 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 51' ' ' ILE . . . . . 0.482 ' CG2' ' CE ' ' A' ' 55' ' ' LYS . 14.3 mm -41.47 -48.4 0.82 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.447 1.092 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -49.15 -68.83 1.18 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.512 1.132 . . . . 0.0 111.022 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.9 m-20 -49.05 -38.06 22.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 0.758 . . . . 0.0 109.274 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' LEU . . . . . 0.552 ' CD1' ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -62.44 -67.83 0.38 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 1.107 . . . . 0.0 109.29 -179.993 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . 0.552 ' N ' ' CD1' ' A' ' 54' ' ' LEU . 75.2 mttt -38.78 -47.93 1.45 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.115 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 20.1 mttt -45.8 -52.89 10.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.446 ' O ' ' N ' ' A' ' 60' ' ' ALA . 12.4 mt -52.54 -61.44 2.28 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.102 . . . . 0.0 109.303 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . 0.437 ' O ' ' N ' ' A' ' 61' ' ' GLN . 82.7 mt -44.74 -63.95 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 0.0 109.318 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -47.09 -26.7 1.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 109.355 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -81.56 -39.87 23.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.28 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 61' ' ' GLN . . . . . 0.437 ' N ' ' O ' ' A' ' 58' ' ' ILE . 1.5 mm100 -72.65 -40.91 65.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 110.277 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 13.2 p -78.73 -64.19 1.24 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 110.382 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 139.74 -19.47 2.95 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 37.5 p -60.86 -145.59 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 0.756 . . . . 0.0 110.373 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -127.36 146.61 50.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.137 . . . . 0.0 110.296 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 19.9 p-90 -64.66 -20.62 66.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 108.027 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 6.5 p30 -100.4 23.25 10.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 109.269 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 16.6 mttt -140.26 22.27 2.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.257 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . 0.418 HG22 ' CD2' ' A' ' 71' ' ' LEU . 70.6 mt -124.5 117.92 51.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.154 . . . . 0.0 109.314 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 4.3 t -111.83 126.13 69.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.307 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . 0.418 ' CD2' HG22 ' A' ' 69' ' ' ILE . 3.1 mm? -110.16 114.2 27.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 -179.958 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . 0.537 ' HD3' ' CE2' ' A' ' 98' ' ' TYR . 0.4 OUTLIER -119.43 156.48 30.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.283 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.462 ' HD3' ' CD1' ' A' ' 95' ' ' LEU . 0.0 OUTLIER -132.33 94.07 3.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 2.8 m95 68.9 -79.53 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.146 . . . . 0.0 107.988 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -126.99 -42.48 1.73 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 110.989 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.5 m -65.12 147.76 52.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.434 1.084 . . . . 0.0 110.401 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.8 mp -111.12 135.29 50.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 9.9 m-30 -85.19 114.68 22.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.097 . . . . 0.0 110.958 -179.945 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 31.1 mmtt -63.62 -176.33 0.16 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 109.305 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -96.26 -29.75 13.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.255 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . 0.483 ' O ' ' CG ' ' A' ' 81' ' ' HIS . 0.2 OUTLIER -96.17 42.81 1.08 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.605 180.0 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.612 ' CG1' ' CE2' ' A' ' 87' ' ' TYR . 50.4 t -127.15 114.33 36.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 109.335 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 95.4 p -77.53 147.02 35.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.988 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 84' ' ' LEU . . . . . 0.457 HD11 ' CD1' ' A' ' 89' ' ' ILE . 0.2 OUTLIER -55.91 -26.9 49.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.322 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -68.5 -17.96 71.25 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.509 1.131 . . . . 0.0 111.007 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 47.4 m-20 -79.73 -52.39 8.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 0.762 . . . . 0.0 109.336 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 87' ' ' TYR . . . . . 0.612 ' CE2' ' CG1' ' A' ' 82' ' ' VAL . 14.0 m-85 -77.94 0.7 23.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 110.982 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 11.6 mt-10 47.82 50.99 14.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 110.289 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.457 ' CD1' HD11 ' A' ' 84' ' ' LEU . 96.7 mt -68.45 157.14 6.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.299 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 51.0 m-70 -119.38 137.67 53.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.552 1.158 . . . . 0.0 109.597 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -52.43 101.13 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 132.29 -24.85 3.92 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.521 1.138 . . . . 0.0 111.036 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 93' ' ' MET . . . . . 0.403 ' HG3' ' N ' ' A' ' 94' ' ' ASN . 4.3 tpp -38.94 144.86 0.11 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 0.756 . . . . 0.0 111.006 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 94' ' ' ASN . . . . . 0.403 ' N ' ' HG3' ' A' ' 93' ' ' MET . 3.2 m-80 -118.56 109.14 15.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.117 . . . . 0.0 109.326 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 95' ' ' LEU . . . . . 0.518 ' CD2' ' N ' ' A' ' 95' ' ' LEU . 0.4 OUTLIER -99.2 164.82 11.99 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.25 -179.971 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -85.21 110.29 18.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 110.313 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 97' ' ' LEU . . . . . 0.463 ' CD2' ' HB2' ' A' ' 35' ' ' ASP . 7.3 tt -88.39 134.15 33.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 98' ' ' TYR . . . . . 0.537 ' CE2' ' HD3' ' A' ' 72' ' ' LYS . 25.0 m-85 -142.37 141.83 32.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 111.01 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 99' ' ' TYR . . . . . 0.429 ' CE1' HD23 ' A' ' 97' ' ' LEU . 19.4 m-85 -106.05 141.76 36.89 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.471 1.107 . . . . 0.0 110.991 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 51.3 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 110.279 179.983 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' THR . . . . . 0.401 ' C ' ' OD1' ' A' ' 46' ' ' ASN . 3.3 m -79.04 155.73 28.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.416 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 2.0 ttm -104.58 129.05 52.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 110.979 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 43.5 pt -134.41 152.82 34.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.524 1.14 . . . . 0.0 109.262 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -103.22 141.4 35.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.418 1.074 . . . . 0.0 110.257 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 6.3 m -116.34 153.66 17.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 64.7 t -123.68 111.69 30.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 109.251 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 2.3 m -95.29 114.56 26.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.455 1.097 . . . . 0.0 108.298 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 14.6 m-80 -88.85 100.91 13.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 109.326 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 17.1 mtmt . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 45.9 t -126.88 114.85 39.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -100.11 130.03 46.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 110.261 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 71.6 t -129.96 147.06 33.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.44 1.088 . . . . 0.0 109.264 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 8.8 mtmt -97.29 134.63 40.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.3 p -152.46 172.87 15.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 108.313 179.936 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . 0.401 ' OD1' ' C ' ' A' ' 27' ' ' THR . 24.8 m-80 -126.58 164.48 21.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 22.4 p -67.96 -18.83 64.86 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.105 . . . . 0.0 110.384 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 13.9 t70 -69.38 -26.31 64.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 47.8 m-20 -94.57 135.93 35.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.31 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 9.1 p -86.66 173.01 9.79 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 0.0 110.397 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 51' ' ' ILE . . . . . 0.449 ' CG2' ' HE3' ' A' ' 55' ' ' LYS . 14.1 mm -48.93 -39.45 11.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -57.85 -65.44 3.53 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.513 1.133 . . . . 0.0 110.976 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -51.36 -31.09 20.92 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 0.784 . . . . 0.0 109.302 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 54' ' ' LEU . . . . . 0.563 ' CD1' ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -69.17 -67.61 0.46 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.251 -179.939 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . 0.563 ' N ' ' CD1' ' A' ' 54' ' ' LEU . 34.5 mttt -37.99 -39.89 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.545 1.153 . . . . 0.0 109.326 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 37.9 mttt -53.84 -55.48 26.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.143 . . . . 0.0 109.302 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.435 ' N ' ' O ' ' A' ' 54' ' ' LEU . 10.9 mt -47.08 -58.33 4.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 19.8 mt -47.41 -65.29 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.288 -179.951 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . 0.466 ' CB ' HD12 ' A' ' 69' ' ' ILE . . . -47.86 -26.23 1.59 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.117 . . . . 0.0 109.257 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -80.4 -41.92 23.73 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 1.107 . . . . 0.0 109.317 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 61' ' ' GLN . . . . . 0.423 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.6 OUTLIER -72.45 -46.4 55.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.296 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 34.4 p -73.88 -50.2 21.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 110.411 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 123.63 -8.06 8.87 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.507 1.129 . . . . 0.0 110.938 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 19.0 p -71.99 -167.19 0.28 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 0.77 . . . . 0.0 110.411 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 65' ' ' ARG . . . . . 0.435 ' O ' ' N ' ' A' ' 68' ' ' LYS . 0.0 OUTLIER -109.23 134.13 52.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 110.325 179.965 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 15.1 p-90 -55.55 -23.22 25.49 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 108.006 -1.109 . . . . 0.0 108.006 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 3.6 p-10 -96.39 23.8 6.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.316 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 68' ' ' LYS . . . . . 0.435 ' N ' ' O ' ' A' ' 65' ' ' ARG . 4.6 mttt -142.02 17.83 2.11 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 0.0 109.326 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . 0.466 HD12 ' CB ' ' A' ' 59' ' ' ALA . 64.6 mt -119.78 116.22 49.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.551 1.157 . . . . 0.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 4.4 t -108.08 108.56 25.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 109.243 -179.93 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 16.7 mt -94.96 114.64 26.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.153 . . . . 0.0 109.307 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 14.3 mttt -124.6 157.01 36.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.276 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 4.0 tptp -132.68 96.38 3.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 14.8 m95 63.91 -86.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 107.975 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -135.05 26.29 3.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 111.06 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 10.0 m -115.62 151.94 34.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 110.378 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.2 mt -116.35 124.07 72.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.128 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 8.9 m-85 -90.73 106.38 18.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 0.0 110.988 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 16.6 mmtt -73.48 161.36 30.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 13.1 m-20 -88.55 -19.22 26.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 7.3 p-80 -81.66 -1.71 47.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 109.638 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.404 HG11 ' CZ ' ' A' ' 87' ' ' TYR . 71.2 t -113.77 125.14 71.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.282 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 3.7 p -74.13 178.31 5.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.939 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 84' ' ' LEU . . . . . 0.434 HD11 ' N ' ' A' ' 84' ' ' LEU . 0.0 OUTLIER -76.39 -35.45 58.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 109.323 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -63.96 -19.85 63.89 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.526 1.141 . . . . 0.0 111.009 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -80.87 -42.4 21.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 0.766 . . . . 0.0 109.321 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 87' ' ' TYR . . . . . 0.404 ' CZ ' HG11 ' A' ' 82' ' ' VAL . 18.6 m-85 -83.29 -2.49 55.78 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.956 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER 54.61 39.45 31.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 110.295 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 15.6 mt -62.11 125.84 19.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.289 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 57.9 m-70 -91.47 143.27 26.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.607 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 33.4 t0 -58.15 114.82 2.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 0.0 109.313 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 110.87 0.73 28.77 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.502 1.126 . . . . 0.0 111.034 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 93' ' ' MET . . . . . 0.46 ' CG ' HD13 ' A' ' 95' ' ' LEU . 0.2 OUTLIER -49.79 149.14 2.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 0.79 . . . . 0.0 110.997 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 4.1 m-80 -121.88 106.59 11.4 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.539 1.149 . . . . 0.0 109.278 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 95' ' ' LEU . . . . . 0.46 HD13 ' CG ' ' A' ' 93' ' ' MET . 0.0 OUTLIER -105.09 169.49 8.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -179.967 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . 0.558 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 5.3 mm-40 -91.22 113.71 26.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.252 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 97' ' ' LEU . . . . . . . . . . . . . 5.3 tp -88.73 123.69 33.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.302 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 98' ' ' TYR . . . . . 0.558 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 20.4 m-85 -137.0 141.97 42.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 110.957 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 24.5 m-85 -107.27 144.19 34.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.102 . . . . 0.0 111.033 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 18.9 mm-40 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.307 179.993 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.2 m -70.34 152.9 43.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.416 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' MET . . . . . 0.427 ' SD ' ' ND2' ' A' ' 46' ' ' ASN . 67.9 mmm -103.02 127.54 50.22 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 110.992 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' ILE . . . . . 0.467 ' CD1' HG23 ' A' ' 89' ' ' ILE . 5.3 pt -128.38 136.92 58.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.502 1.126 . . . . 0.0 109.264 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.449 ' O ' ' N ' ' A' ' 92' ' ' GLY . 0.6 OUTLIER -91.63 141.32 28.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 110.328 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.415 ' CG2' HD13 ' A' ' 54' ' ' LEU . 4.6 m -118.9 158.4 20.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.291 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 77.3 t -124.27 100.91 8.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.448 1.093 . . . . 0.0 109.312 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 20.5 m -81.41 120.73 25.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 108.285 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.5 m-80 -87.62 103.25 15.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 109.329 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . 0.402 ' C ' ' OD1' ' A' ' 35' ' ' ASP . 40.7 p30 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.103 . . . . 0.0 109.278 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.9 mtmt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.314 -0.625 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 76.3 t -122.7 127.45 74.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.329 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 72.2 mtt85 -108.1 120.43 42.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.122 . . . . 0.0 110.274 -179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . 0.423 HG11 ' N ' ' A' ' 44' ' ' LYS . 70.5 t -131.03 139.29 51.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . 0.423 ' N ' HG11 ' A' ' 43' ' ' VAL . 0.0 OUTLIER -95.33 141.73 28.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.335 179.996 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.3 p -151.14 173.12 14.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 108.31 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . 0.427 ' ND2' ' SD ' ' A' ' 28' ' ' MET . 50.7 m-80 -107.08 160.98 15.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 64.2 p -75.07 -22.96 58.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 110.37 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 36.0 t0 -68.96 -27.34 65.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 109.344 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -83.47 157.64 22.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 109.326 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 12.6 p -109.51 170.24 8.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 110.436 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 51' ' ' ILE . . . . . 0.416 ' CG2' ' HE3' ' A' ' 55' ' ' LYS . 47.1 mm -43.48 -46.89 1.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 109.29 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -46.07 -57.72 6.08 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.473 1.108 . . . . 0.0 111.017 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 14.5 m-20 -59.84 -34.42 73.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.56 0.8 . . . . 0.0 109.309 179.948 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 54' ' ' LEU . . . . . 0.415 HD13 ' CG2' ' A' ' 31' ' ' VAL . 38.1 tp -66.07 -55.0 18.75 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 109.319 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . 0.426 ' HG2' ' CD2' ' A' ' 71' ' ' LEU . 68.2 mttt -45.61 -54.74 7.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 60' ' ' ALA . 4.9 mttm -44.36 -60.64 1.84 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.297 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.441 ' O ' ' N ' ' A' ' 61' ' ' GLN . 14.6 mt -42.2 -63.42 0.75 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 7.7 mt -44.43 -62.07 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 109.318 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . 0.414 ' CB ' HD12 ' A' ' 69' ' ' ILE . . . -52.53 -29.35 24.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 56' ' ' LYS . . . -75.85 -37.0 59.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.566 1.166 . . . . 0.0 109.287 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 61' ' ' GLN . . . . . 0.441 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.7 OUTLIER -75.37 -54.29 7.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 110.316 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 46.3 p -69.78 -40.55 75.97 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.547 1.154 . . . . 0.0 110.384 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 110.32 3.55 29.25 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.558 1.161 . . . . 0.0 110.994 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 6.7 p -81.24 -175.03 5.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 0.768 . . . . 0.0 110.398 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 1.1 mtp180 -99.56 134.41 42.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 110.324 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 15.3 p-90 -60.42 -27.84 67.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 108.005 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 2.3 p-10 -80.66 -3.02 49.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -122.5 38.67 4.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.118 . . . . 0.0 109.294 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . 0.466 HG22 ' CD2' ' A' ' 71' ' ' LEU . 96.2 mt -137.52 128.46 39.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 70' ' ' VAL . . . . . 0.441 ' N ' ' O ' ' A' ' 98' ' ' TYR . 3.4 t -124.81 121.99 62.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 71' ' ' LEU . . . . . 0.466 ' CD2' HG22 ' A' ' 69' ' ' ILE . 4.0 mm? -102.41 114.37 28.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.5 mtpt -120.64 148.58 43.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 0.0 109.304 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 3.0 tptp -127.12 97.59 4.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 109.334 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 1.8 m95 69.77 -77.37 0.05 Allowed 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 6.2 m-85 -134.53 -43.45 0.76 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 111.009 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 37.2 m -62.82 146.95 51.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 110.412 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.8 mp -115.48 128.76 72.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.46 1.1 . . . . 0.0 109.287 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 22.4 m-85 -90.37 117.72 29.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 111.003 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 8.0 mmtt -71.85 177.73 4.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.142 . . . . 0.0 109.334 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 3.8 p-10 -93.99 -10.83 32.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 109.293 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . 0.404 ' CD2' HG21 ' A' ' 82' ' ' VAL . 5.1 p-80 -86.19 -14.87 42.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.587 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.564 HG13 ' CE2' ' A' ' 87' ' ' TYR . 77.5 t -96.72 139.83 18.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.257 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.2 p -90.04 167.81 12.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.151 . . . . 0.0 110.004 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 84' ' ' LEU . . . . . 0.466 ' CD2' HD13 ' A' ' 89' ' ' ILE . 1.4 mp -72.7 -42.63 64.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 0.0 109.325 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -65.11 -11.92 53.33 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.444 1.09 . . . . 0.0 110.994 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 19.9 m-20 -84.99 -39.43 18.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 0.772 . . . . 0.0 109.351 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 87' ' ' TYR . . . . . 0.564 ' CE2' HG13 ' A' ' 82' ' ' VAL . 4.6 m-85 -87.21 4.5 42.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 110.986 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . 0.449 ' O ' ' CD2' ' A' ' 90' ' ' HIS . 1.0 OUTLIER 66.65 15.21 10.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 110.297 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 89' ' ' ILE . . . . . 0.467 HG23 ' CD1' ' A' ' 29' ' ' ILE . 44.2 mt -42.26 135.7 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.315 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 90' ' ' HIS . . . . . 0.449 ' CD2' ' O ' ' A' ' 88' ' ' GLU . 73.3 m-70 -108.04 162.07 14.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.097 . . . . 0.0 109.638 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 5.1 t0 -72.98 105.6 4.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.132 . . . . 0.0 109.323 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 92' ' ' GLY . . . . . 0.449 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 126.96 -11.5 6.93 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.558 1.161 . . . . 0.0 111.0 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 2.8 tpp -45.39 141.71 2.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 0.745 . . . . 0.0 111.011 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 6.6 m-80 -108.18 105.44 15.16 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.537 1.148 . . . . 0.0 109.318 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 95' ' ' LEU . . . . . 0.507 ' CD2' ' N ' ' A' ' 95' ' ' LEU . 0.6 OUTLIER -99.3 123.27 43.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . 0.568 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 44.4 mt-10 -58.31 113.86 2.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 110.29 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 97' ' ' LEU . . . . . 0.463 ' CD1' HG23 ' A' ' 69' ' ' ILE . 21.8 tp -88.06 124.75 34.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 98' ' ' TYR . . . . . 0.568 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 19.8 m-85 -139.81 132.08 28.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 111.011 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 21.0 m-85 -94.07 132.47 38.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 111.031 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 7.5 mm100 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 110.282 -179.998 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.548 0.213 . . . . 0.0 110.976 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -174.41 158.53 2.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.11 . . . . 0.0 109.303 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -143.05 -154.36 6.11 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.492 1.12 . . . . 0.0 110.981 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 178.3 153.56 0.33 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 0.746 . . . . 0.0 110.009 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 65.93 160.03 0.13 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.013 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 18.0 p-80 -140.77 -62.35 0.48 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.095 . . . . 0.0 109.615 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 20.6 m170 -150.72 170.37 19.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 0.0 109.571 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 1.7 t-80 -147.64 98.35 2.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 109.596 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 4.3 m170 -156.1 149.32 24.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.575 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 36.2 p-80 -124.29 156.16 37.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.149 . . . . 0.0 109.617 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -144.09 66.98 1.27 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.108 . . . . 0.0 109.555 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 69.1 m -134.12 162.26 32.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.988 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -174.3 134.07 0.41 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 110.042 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -95.97 136.92 13.1 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.432 1.082 . . . . 0.0 111.049 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -117.0 119.61 35.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 0.75 . . . . 0.0 109.318 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -59.93 138.05 57.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 109.996 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 2.7 mp 65.61 99.55 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 1.9 m -49.73 114.4 4.13 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.307 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 55.93 4.1 Favored 'Trans proline' 0 C--N 1.361 1.204 0 O-C-N 124.483 1.78 . . . . 0.0 111.01 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 10.1 ttt180 61.0 116.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 110.325 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -79.62 69.49 3.01 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.47 1.106 . . . . 0.0 110.97 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -91.81 133.6 35.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 0.767 . . . . 0.0 109.985 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER 67.29 -74.66 0.07 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.15 . . . . 0.0 110.298 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.36 93.65 0.53 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.502 1.126 . . . . 0.0 110.995 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -54.58 132.32 44.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 0.734 . . . . 0.0 109.314 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -153.48 78.47 1.15 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.465 1.103 . . . . 0.0 109.299 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -92.7 153.74 18.76 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.481 1.113 . . . . 0.0 110.4 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -98.53 125.59 43.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.957 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 8.2 pt -139.24 141.73 35.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.295 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -89.91 132.92 35.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.285 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 4.8 m -111.98 150.18 14.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.299 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 62.0 t -120.62 109.29 25.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 52.2 m -90.4 104.58 17.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.118 . . . . 0.0 108.253 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 8.3 m-80 -75.2 101.12 4.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.28 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -86.72 177.6 7.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.279 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 25.9 mtm-85 -108.62 31.86 5.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.52 1.138 . . . . 0.0 110.285 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 10.6 mt -100.59 -22.03 15.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 0.0 109.332 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 122.66 -42.7 1.57 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.496 1.122 . . . . 0.0 110.972 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.74 139.79 33.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 0.744 . . . . 0.0 109.285 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 7.5 mtmm -73.39 165.96 24.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 109.34 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 68.9 t -133.86 117.91 27.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.258 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 72.0 mtt180 -103.45 151.05 23.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 110.296 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 92.3 t -146.76 153.94 12.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.327 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 22.3 mtmt -107.94 127.54 53.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 0.0 109.297 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . 0.434 ' SG ' ' CD1' ' A' ' 54' ' ' LEU . 1.3 p -152.49 173.16 15.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.447 1.092 . . . . 0.0 108.314 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 31.1 m-80 -116.89 165.42 13.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.25 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 37.0 p -67.22 -19.7 65.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 110.425 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -69.05 -27.41 65.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.137 . . . . 0.0 109.294 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 35.0 m-20 -87.96 127.75 35.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 11.6 p -82.92 171.61 13.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 110.406 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' ILE . . . . . 0.462 ' CG2' ' HE3' ' A' ' 55' ' ' LYS . 14.4 mm -45.71 -49.98 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.322 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -50.08 -58.09 9.16 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.538 1.149 . . . . 0.0 111.025 179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -54.97 -42.78 72.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.44 0.729 . . . . 0.0 109.299 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' LEU . . . . . 0.434 ' CD1' ' SG ' ' A' ' 45' ' ' CYS . 15.1 tp -61.94 -54.14 45.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . 0.462 ' HE3' ' CG2' ' A' ' 51' ' ' ILE . 73.5 mttt -48.49 -44.82 36.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.408 ' HA ' ' CB ' ' A' ' 66' ' ' TRP . 29.9 mttt -51.18 -53.22 36.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.447 ' O ' ' N ' ' A' ' 60' ' ' ALA . 59.8 mt -55.6 -56.42 20.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.333 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 12.9 mt -44.98 -58.59 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.365 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . 0.481 ' CB ' ' O ' ' A' ' 64' ' ' THR . . . -55.22 -28.68 54.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 179.95 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -76.46 -39.52 53.06 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.461 1.1 . . . . 0.0 109.321 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . 0.428 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.3 OUTLIER -73.49 -51.4 17.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 110.313 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 39.9 p -74.52 -42.23 59.26 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 110.403 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 116.47 -11.79 16.25 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.467 1.104 . . . . 0.0 110.99 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' THR . . . . . 0.481 ' O ' ' CB ' ' A' ' 59' ' ' ALA . 9.0 p -65.8 179.92 0.79 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 0.771 . . . . 0.0 110.399 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.49 135.56 34.62 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.485 1.116 . . . . 0.0 110.302 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' TRP . . . . . 0.408 ' CB ' ' HA ' ' A' ' 56' ' ' LYS . 20.6 p-90 -58.11 -20.13 37.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 107.968 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.4 p-10 -97.18 13.72 28.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.439 1.087 . . . . 0.0 109.296 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 6.7 mttp -134.29 35.13 3.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 62.7 mt -133.74 123.97 46.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.293 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 5.0 t -122.27 128.0 75.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.103 . . . . 0.0 109.269 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -107.61 115.17 29.66 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.542 1.151 . . . . 0.0 109.304 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 3.0 mtpm? -124.8 153.27 42.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.441 ' O ' ' N ' ' A' ' 75' ' ' TYR . 5.2 tptp -134.0 104.28 6.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 11.3 m95 65.61 -79.54 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.543 1.152 . . . . 0.0 108.006 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . 0.441 ' N ' ' O ' ' A' ' 73' ' ' LYS . 1.6 t80 -149.24 33.43 0.73 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 110.989 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 4.3 m -119.34 133.25 55.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 0.0 110.382 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.4 mt -96.32 135.16 31.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' PHE . . . . . 0.794 ' CD2' ' CE2' ' A' ' 87' ' ' TYR . 10.1 m-85 -100.49 120.67 40.35 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.456 1.098 . . . . 0.0 110.997 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 32.0 mmtt -80.42 176.86 9.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 109.315 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.7 p-10 -97.32 6.54 48.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 1.1 . . . . 0.0 109.329 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -113.32 0.14 14.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.599 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.549 ' CG1' ' CE2' ' A' ' 87' ' ' TYR . 15.6 t -109.35 118.26 56.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 109.342 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 12.8 p -87.61 -176.67 5.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 109.998 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' LEU . . . . . 0.46 HD12 ' CD1' ' A' ' 89' ' ' ILE . 0.2 OUTLIER -75.44 -28.73 59.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.292 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -61.99 -22.97 63.15 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.49 1.119 . . . . 0.0 110.984 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 49.7 m-20 -87.29 -36.53 17.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 0.743 . . . . 0.0 109.285 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' TYR . . . . . 0.794 ' CE2' ' CD2' ' A' ' 78' ' ' PHE . 6.5 m-85 -88.36 -5.73 58.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.132 . . . . 0.0 111.015 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . 0.444 ' N ' ' O ' ' A' ' 84' ' ' LEU . 0.0 OUTLIER 51.74 26.18 3.32 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.481 1.113 . . . . 0.0 110.268 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.46 ' CD1' HD12 ' A' ' 84' ' ' LEU . 8.1 mt -40.93 133.23 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -95.09 149.38 21.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.634 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -61.32 100.13 0.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.327 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 114.61 27.44 3.3 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.477 1.11 . . . . 0.0 111.015 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 3.6 ttt -81.03 124.1 28.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 0.767 . . . . 0.0 111.0 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 6.4 m-80 -88.07 117.41 26.93 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 95' ' ' LEU . . . . . . . . . . . . . 3.0 mt -118.49 151.76 37.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.558 1.161 . . . . 0.0 109.298 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . 0.524 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 3.3 mm-40 -76.91 112.18 13.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 110.3 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 97' ' ' LEU . . . . . . . . . . . . . 1.4 tp -89.34 125.64 35.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.103 . . . . 0.0 109.285 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 98' ' ' TYR . . . . . 0.524 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 22.8 m-85 -134.96 145.34 48.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 110.999 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 32.4 m-85 -107.54 139.21 42.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 110.995 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 10.7 mm100 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 110.323 179.995 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.262 0 CA-C-O 120.474 0.178 . . . . 0.0 110.988 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.8 mptt -76.36 80.41 3.11 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.55 1.156 . . . . 0.0 109.309 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 169.84 -123.58 1.08 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.447 1.092 . . . . 0.0 111.028 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 82.9 p -176.71 166.0 2.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 0.756 . . . . 0.0 109.993 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -155.65 147.98 23.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 0.0 110.023 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -163.97 161.4 22.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.588 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 45.4 t-80 62.78 147.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.588 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 8.8 t-80 57.13 91.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 109.65 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 1.1 m80 65.87 118.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.597 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 4.9 p80 -164.82 97.83 0.76 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.512 1.132 . . . . 0.0 109.609 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 32.9 m80 -78.07 -58.47 3.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 109.633 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 50.66 89.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 0.0 110.022 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 20.1 m 63.69 79.62 0.25 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.05 -179.949 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -111.36 165.93 12.2 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.491 1.119 . . . . 0.0 111.02 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -157.98 -66.35 0.09 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.486 0.757 . . . . 0.0 109.262 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 66.96 121.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.023 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -115.0 171.73 7.48 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.129 . . . . 0.0 109.29 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 2.5 p -110.16 103.99 54.81 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.335 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 109.9 3.02 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.535 1.808 . . . . 0.0 110.977 -179.935 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 3.8 mtt180 -79.67 142.19 35.77 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.456 1.097 . . . . 0.0 110.303 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 143.39 -169.69 25.79 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.544 1.152 . . . . 0.0 111.009 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 7.7 t 53.39 98.83 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.431 0.724 . . . . 0.0 110.002 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -107.47 38.65 2.09 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.52 1.138 . . . . 0.0 110.3 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 171.42 -86.84 0.08 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.471 1.107 . . . . 0.0 110.997 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -130.01 150.58 51.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 0.748 . . . . 0.0 109.248 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -157.64 77.31 0.83 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -80.09 153.44 28.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.378 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' MET . . . . . 0.438 ' CE ' ' O ' ' A' ' 45' ' ' CYS . 0.0 OUTLIER -97.36 136.66 37.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.982 179.987 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 8.1 pt -146.35 159.3 10.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.117 . . . . 0.0 109.303 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.409 ' OE1' ' N ' ' A' ' 44' ' ' LYS . 1.3 tt0 -125.02 127.95 47.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.446 ' CG2' HD12 ' A' ' 54' ' ' LEU . 16.2 m -107.2 174.74 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.117 . . . . 0.0 109.303 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.466 ' CG1' ' HG2' ' A' ' 40' ' ' LYS . 99.5 t -127.24 134.96 64.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.546 1.154 . . . . 0.0 109.257 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.419 ' HB3' ' CD2' ' A' ' 97' ' ' LEU . 8.7 m -112.56 117.66 32.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 108.303 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 21.7 m-80 -92.11 102.63 15.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 109.245 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -86.68 179.14 6.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.296 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 10.1 mmm-85 -69.77 -24.71 63.56 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 110.299 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -62.12 -20.26 63.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.3 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 83.96 5.85 87.32 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.56 1.163 . . . . 0.0 111.014 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.33 145.33 25.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 0.75 . . . . 0.0 109.353 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . 0.466 ' HG2' ' CG1' ' A' ' 32' ' ' VAL . 3.8 mttt -88.83 130.13 35.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.584 1.178 . . . . 0.0 109.309 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 24.5 t -116.83 104.54 16.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 0.0 109.328 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 5.2 mtm180 -88.56 133.12 34.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 110.288 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 69.3 t -135.54 139.53 46.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.433 1.083 . . . . 0.0 109.282 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . 0.409 ' N ' ' OE1' ' A' ' 30' ' ' GLU . 18.9 mtmt -82.24 139.13 34.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . 0.438 ' O ' ' CE ' ' A' ' 28' ' ' MET . 1.4 p -148.7 173.08 13.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 108.311 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . 0.425 ' OD1' ' CB ' ' A' ' 49' ' ' ASP . 0.2 OUTLIER -123.65 147.79 47.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.292 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 17.0 p -60.94 -26.8 67.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.395 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 5.3 t70 -71.74 -27.7 63.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 109.318 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' ASP . . . . . 0.425 ' CB ' ' OD1' ' A' ' 46' ' ' ASN . 3.0 m-20 -76.68 175.1 9.66 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.125 . . . . 0.0 109.326 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' THR . . . . . 0.422 ' O ' ' N ' ' A' ' 53' ' ' ASP . 38.2 p -127.87 161.45 29.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.374 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 39.3 mm -42.02 -44.21 0.96 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.283 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -52.64 -43.75 59.61 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.47 1.106 . . . . 0.0 110.988 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . 0.422 ' N ' ' O ' ' A' ' 50' ' ' THR . 80.8 m-20 -69.11 -28.34 66.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 0.78 . . . . 0.0 109.302 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' LEU . . . . . 0.446 HD12 ' CG2' ' A' ' 31' ' ' VAL . 56.2 tp -70.39 -50.96 33.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 83.6 mttt -50.29 -45.95 54.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.402 ' HA ' ' CB ' ' A' ' 66' ' ' TRP . 20.0 mttt -53.95 -51.12 64.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.445 1.09 . . . . 0.0 109.26 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.418 ' O ' ' N ' ' A' ' 61' ' ' GLN . 23.1 mt -57.35 -56.02 27.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 1.112 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 41.1 mt -45.14 -63.59 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.297 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 63' ' ' GLY . . . -49.88 -28.23 6.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.409 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -77.75 -40.22 41.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.086 . . . . 0.0 109.321 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . 0.418 ' N ' ' O ' ' A' ' 57' ' ' LEU . 1.2 mm-40 -72.24 -41.67 66.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 110.277 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 45.2 p -83.91 -51.54 7.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.41 1.069 . . . . 0.0 110.395 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' A' ' 59' ' ' ALA . . . 125.72 -10.16 7.58 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.535 1.147 . . . . 0.0 111.023 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 14.7 p -67.37 -172.16 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 0.776 . . . . 0.0 110.41 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -97.65 136.73 37.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 110.309 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 66' ' ' TRP . . . . . 0.402 ' CB ' ' HA ' ' A' ' 56' ' ' LYS . 28.0 p-90 -61.53 -18.84 60.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 107.954 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 3.1 p-10 -98.71 18.47 16.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 6.6 mttm -137.65 35.03 2.44 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 109.273 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 60.8 mt -133.41 124.19 48.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 109.259 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.3 t -120.12 121.72 66.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.263 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . 0.402 ' CD1' ' HB2' ' A' ' 95' ' ' LEU . 1.8 mm? -103.92 114.69 29.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 3.2 mttm -123.25 148.91 45.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.283 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.443 ' HD3' ' CD1' ' A' ' 95' ' ' LEU . 4.2 tptp -124.33 97.48 5.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 22.1 m95 64.84 -85.12 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.148 . . . . 0.0 107.993 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 8.1 m-85 -121.75 -40.62 2.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.973 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 8.9 m -64.92 152.64 42.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 110.4 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.7 mp -114.32 139.15 41.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.34 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 78' ' ' PHE . . . . . 0.52 ' CE2' HD13 ' A' ' 95' ' ' LEU . 3.4 m-30 -89.57 107.11 18.89 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.148 . . . . 0.0 111.006 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 51.9 mmtt -65.77 157.91 29.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -86.9 -9.01 56.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.356 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 3.6 p-80 -101.14 7.82 43.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.576 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . . . . . . . . . 85.9 t -112.75 118.59 58.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.324 179.926 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.9 p -70.33 164.38 24.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 109.993 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 84' ' ' LEU . . . . . 0.468 ' CD2' HD12 ' A' ' 89' ' ' ILE . 1.9 mp -69.47 -37.14 77.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.265 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -61.65 -19.79 58.61 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.463 1.102 . . . . 0.0 110.994 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 70.2 m-20 -81.94 -48.82 11.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 0.752 . . . . 0.0 109.292 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 87' ' ' TYR . . . . . . . . . . . . . 5.4 m-85 -72.49 -9.52 58.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 0.0 110.975 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 67.02 32.78 6.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 110.255 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.468 HD12 ' CD2' ' A' ' 84' ' ' LEU . 71.7 mt -58.96 140.28 17.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.365 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 45.9 m-70 -105.04 155.45 18.96 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 109.607 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 91' ' ' ASP . . . . . 0.405 ' O ' ' CG ' ' A' ' 91' ' ' ASP . 12.1 p-10 -65.87 83.9 0.08 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.581 1.176 . . . . 0.0 109.356 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 133.71 43.75 0.13 Allowed Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.464 1.102 . . . . 0.0 111.028 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 2.5 ttt -95.73 137.13 35.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 0.757 . . . . 0.0 110.968 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 -105.67 105.48 15.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.152 . . . . 0.0 109.343 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 95' ' ' LEU . . . . . 0.539 ' N ' ' CD2' ' A' ' 95' ' ' LEU . 0.4 OUTLIER -102.31 152.53 20.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.3 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . 0.515 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 66.7 mt-10 -68.94 109.46 3.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.122 . . . . 0.0 110.274 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 97' ' ' LEU . . . . . 0.419 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 4.6 tp -88.53 123.11 32.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.291 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 98' ' ' TYR . . . . . 0.515 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 18.5 m-85 -139.85 154.12 47.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.416 1.073 . . . . 0.0 111.021 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 25.3 m-85 -115.82 133.53 55.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.598 1.186 . . . . 0.0 110.983 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 23.6 mm-40 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 110.322 -179.997 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 51.6 mmm . . . . . 0 N--CA 1.453 -0.279 0 CA-C-O 120.512 0.196 . . . . 0.0 111.038 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.3 mttt -162.46 172.89 14.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 109.288 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -54.91 128.43 43.29 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.481 1.113 . . . . 0.0 110.987 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 27.3 t -115.03 -58.55 2.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 0.76 . . . . 0.0 109.964 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.3 t -104.37 166.02 10.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 110.004 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 48.0 p-80 -175.44 163.89 3.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.426 1.079 . . . . 0.0 109.606 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 25.5 m170 -99.51 160.09 14.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.624 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 2.3 t-160 -103.06 169.12 8.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 109.615 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -122.99 165.03 17.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.582 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -59.03 158.4 8.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.61 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 4.2 t-80 -141.76 136.23 30.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.59 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 54.7 p -59.89 146.75 41.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 110.008 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 66.9 m -143.56 144.99 32.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 110.026 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -67.01 -69.02 1.47 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.477 1.111 . . . . 0.0 111.056 179.915 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -45.87 108.61 0.14 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 0.773 . . . . 0.0 109.32 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.9 t -104.01 111.49 24.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 109.993 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -94.49 131.09 40.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.266 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 27.6 m -141.72 78.18 18.19 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 128.84 11.8 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.496 1.787 . . . . 0.0 111.001 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 62.41 171.15 0.13 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.499 1.124 . . . . 0.0 110.293 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -53.37 112.28 2.25 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.463 1.102 . . . . 0.0 111.032 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 33.9 p -164.03 170.41 16.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 0.771 . . . . 0.0 109.987 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -41.11 114.55 0.5 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 110.296 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 124.86 100.91 1.33 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.49 1.119 . . . . 0.0 111.004 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -159.11 172.96 17.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 0.759 . . . . 0.0 109.308 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -125.16 80.96 1.92 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 109.261 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 3.3 m -85.91 155.26 21.0 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.15 . . . . 0.0 110.453 179.933 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -95.17 126.72 40.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 110.986 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 9.5 pt -138.55 142.68 34.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.335 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.436 ' O ' ' N ' ' A' ' 92' ' ' GLY . 2.3 tt0 -108.14 129.29 55.17 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 110.323 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 25.7 m -97.89 174.38 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.245 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 86.2 t -133.01 99.41 3.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 109.32 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.468 ' HB3' ' CD2' ' A' ' 97' ' ' LEU . 56.5 m -77.85 114.16 16.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 108.342 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 3.5 m-80 -84.73 99.9 11.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.581 1.175 . . . . 0.0 109.284 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 46.8 p30 -88.95 175.65 7.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 109.302 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.8 mmp_? -101.03 27.27 6.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 110.27 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 41.1 mt -95.38 -24.68 16.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.282 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 119.82 -37.68 3.03 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.504 1.127 . . . . 0.0 110.99 179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -102.15 142.27 33.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 0.782 . . . . 0.0 109.254 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.2 mtmt -81.03 166.65 20.59 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 20.9 t -130.07 129.57 65.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.108 . . . . 0.0 109.278 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 80.2 mtt180 -109.58 126.46 53.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 110.252 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 79.4 t -126.34 140.12 49.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.0 mttt -87.18 132.86 33.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.546 1.154 . . . . 0.0 109.305 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.4 p -152.49 173.27 15.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 108.326 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 20.4 m-80 -124.98 164.22 20.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.263 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 29.2 p -68.74 -21.07 64.4 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.128 . . . . 0.0 110.413 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 39.2 t0 -68.9 -26.35 65.05 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.279 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -91.1 135.48 33.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.258 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 51' ' ' ILE . 30.4 p -86.58 163.35 17.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.404 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' ILE . . . . . 0.403 ' C ' ' O ' ' A' ' 50' ' ' THR . 5.2 mm -39.85 -51.45 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -46.89 -55.33 8.45 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.501 1.126 . . . . 0.0 110.988 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -56.95 -40.87 77.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 0.767 . . . . 0.0 109.314 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' LEU . . . . . . . . . . . . . 29.0 tp -60.72 -46.2 91.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.284 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 74.0 mttt -56.41 -41.78 76.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 55.6 mttt -54.38 -55.89 24.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.426 1.079 . . . . 0.0 109.312 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.444 ' O ' ' N ' ' A' ' 60' ' ' ALA . 46.1 mt -53.1 -56.55 15.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 109.272 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 10.2 mt -44.73 -60.44 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -50.67 -29.73 11.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -77.18 -38.5 51.51 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.125 . . . . 0.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -70.3 -47.07 62.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 110.282 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 36.7 p -76.78 -51.38 11.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 110.42 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 127.08 -19.65 6.04 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.489 1.118 . . . . 0.0 111.011 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 46.3 p -59.2 -151.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 0.779 . . . . 0.0 110.371 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -120.14 151.29 39.29 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 110.26 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 20.8 p-90 -73.01 -16.57 61.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 107.999 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . 0.414 ' OD1' ' C ' ' A' ' 67' ' ' ASN . 40.6 p-10 -99.54 16.7 22.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.258 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -138.93 31.02 2.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.295 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 62.6 mt -130.61 119.78 46.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.3 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 11.0 t -115.69 116.25 51.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.27 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 91.8 mt -98.76 115.11 28.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.562 1.164 . . . . 0.0 109.299 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 2.8 mtpm? -125.77 151.61 46.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 109.295 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.437 ' O ' ' N ' ' A' ' 75' ' ' TYR . 14.4 tptm -124.16 106.07 10.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.358 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 11.0 m95 65.99 -78.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 108.027 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . 0.437 ' N ' ' O ' ' A' ' 73' ' ' LYS . 0.9 OUTLIER -151.67 35.3 0.55 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 111.011 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.5 m -123.19 154.23 38.99 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 110.43 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.1 mt -106.22 131.95 54.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.11 . . . . 0.0 109.288 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 78' ' ' PHE . . . . . 0.471 ' CE2' HD23 ' A' ' 95' ' ' LEU . 3.5 m-30 -103.19 104.51 14.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 0.0 111.024 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 2.9 mmtp -53.82 178.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.292 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.9 p30 -92.9 -24.8 18.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 109.279 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . 0.494 ' CG ' ' O ' ' A' ' 81' ' ' HIS . 0.1 OUTLIER -95.37 44.1 1.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.106 . . . . 0.0 109.625 -179.959 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.557 HG13 ' CD2' ' A' ' 87' ' ' TYR . 91.9 t -125.73 112.32 30.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.135 . . . . 0.0 109.333 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 97.5 p -80.21 152.72 29.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 0.0 110.004 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 84' ' ' LEU . . . . . 0.466 HD12 ' CD1' ' A' ' 89' ' ' ILE . 2.8 mm? -57.96 -25.11 60.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 109.27 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -77.26 -13.41 83.64 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 60.0 m-20 -82.87 -55.47 4.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 0.774 . . . . 0.0 109.312 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 87' ' ' TYR . . . . . 0.557 ' CD2' HG13 ' A' ' 82' ' ' VAL . 1.8 m-85 -77.37 -6.52 53.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 0.0 111.019 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 11.7 mt-10 66.69 24.46 10.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 110.285 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.466 ' CD1' HD12 ' A' ' 84' ' ' LEU . 24.5 mt -51.88 139.23 8.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 109.291 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 77.7 m-70 -106.02 158.65 16.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.457 1.098 . . . . 0.0 109.585 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -67.28 100.37 0.8 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 92' ' ' GLY . . . . . 0.436 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 118.83 35.53 0.96 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.465 1.103 . . . . 0.0 110.986 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 8.4 tpp -84.76 147.26 26.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 0.759 . . . . 0.0 111.034 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 8.6 m-80 -111.29 106.56 15.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.502 1.126 . . . . 0.0 109.346 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 95' ' ' LEU . . . . . 0.471 HD23 ' CE2' ' A' ' 78' ' ' PHE . 1.4 mt -112.84 148.02 35.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.458 1.099 . . . . 0.0 109.294 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . 0.567 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 42.0 mt-10 -71.26 108.05 4.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.265 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 97' ' ' LEU . . . . . 0.468 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 7.1 tp -88.45 125.41 34.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.562 1.164 . . . . 0.0 109.304 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 98' ' ' TYR . . . . . 0.567 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 30.0 m-85 -133.86 160.28 38.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 111.001 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 32.9 m-85 -120.3 135.54 54.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.458 1.099 . . . . 0.0 111.03 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 20.4 mm-40 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 110.328 179.982 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.9 tmm? . . . . . 0 N--CA 1.453 -0.291 0 CA-C-O 120.474 0.178 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 52.53 67.4 0.99 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.141 . . . . 0.0 109.259 179.948 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 178.14 93.87 0.09 OUTLIER Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.484 1.115 . . . . 0.0 110.964 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.34 -58.22 3.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 0.785 . . . . 0.0 109.986 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.401 ' HB3' ' ND1' ' A' ' 6' ' ' HIS . 0.3 OUTLIER -62.41 148.23 46.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.096 . . . . 0.0 110.001 179.989 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.401 ' ND1' ' HB3' ' A' ' 5' ' ' SER . 22.9 p-80 41.75 76.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 109.571 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 6.2 t-80 -175.38 131.44 0.28 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.608 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -65.95 148.11 52.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.576 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 10.8 m80 -47.12 143.71 3.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.656 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 7.6 t60 -103.15 131.95 49.79 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.49 1.118 . . . . 0.0 109.581 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 5.5 t60 -153.16 98.18 2.26 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.613 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -176.58 80.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.983 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -119.28 85.51 2.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.982 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 161.31 -101.35 0.19 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.481 1.113 . . . . 0.0 110.945 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -119.42 139.57 51.82 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 0.767 . . . . 0.0 109.344 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 60.6 m -52.68 143.77 15.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.033 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 79.88 136.96 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 2.8 m -145.96 156.28 51.37 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.094 . . . . 0.0 109.329 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 121.75 6.76 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.485 1.782 . . . . 0.0 110.974 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 1.8 ttp-105 -119.28 166.54 12.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 110.287 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -66.18 151.75 52.06 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.517 1.136 . . . . 0.0 111.019 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -179.36 174.24 1.03 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 0.777 . . . . 0.0 109.998 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 -50.04 134.61 21.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.348 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -157.39 143.07 9.14 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.52 1.138 . . . . 0.0 110.99 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -81.01 178.52 8.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 0.779 . . . . 0.0 109.283 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -98.65 71.5 1.96 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 6.0 m -87.36 156.82 19.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 110.409 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 1.8 ttm -105.07 135.08 47.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 110.994 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 14.5 pt -137.01 149.39 26.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.341 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -101.03 130.3 47.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 110.311 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 15.4 m -105.47 167.52 3.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 97.8 t -132.01 99.46 3.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 22.4 m -78.84 105.21 10.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 108.275 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 5.4 m-80 -74.9 101.06 4.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 2.1 p30 -94.74 -176.09 3.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.12 . . . . 0.0 109.288 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 7.2 mtm180 -108.92 7.33 25.96 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 110.258 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 6.4 mp -67.2 -25.61 66.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 119.01 -27.68 6.96 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.521 1.138 . . . . 0.0 110.987 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -117.11 143.45 45.78 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 0.749 . . . . 0.0 109.321 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 17.7 mtmt -73.54 156.96 37.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.262 -179.944 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 55.1 t -123.22 118.36 54.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 109.307 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 3.4 mtt180 -100.14 134.27 43.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 110.28 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 55.4 t -135.05 145.54 31.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.116 . . . . 0.0 109.294 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.53 133.8 40.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.535 1.147 . . . . 0.0 109.308 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.3 p -152.47 173.2 15.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 108.293 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 28.0 m-80 -122.42 164.07 18.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.344 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 70.7 p -68.82 -23.72 64.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 0.0 110.375 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 5.3 t70 -69.04 -27.02 65.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 31.9 m-20 -88.72 137.05 32.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.307 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 11.4 p -92.37 172.36 8.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 110.412 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 40.5 mm -51.38 -44.33 31.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -51.72 -41.32 50.34 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.488 1.117 . . . . 0.0 111.008 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 59.6 m-20 -76.93 -37.92 54.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 0.761 . . . . 0.0 109.27 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' LEU . . . . . . . . . . . . . 34.0 tp -63.37 -46.87 84.52 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . 0.461 ' CG ' HD23 ' A' ' 71' ' ' LEU . 79.6 mttt -52.21 -46.38 65.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.276 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 17.3 mttt -51.52 -48.96 62.79 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.288 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.441 ' O ' ' N ' ' A' ' 60' ' ' ALA . 59.4 mt -56.16 -60.67 3.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.255 -179.934 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 8.8 mt -42.69 -55.0 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 109.329 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . 0.453 ' CA ' HD11 ' A' ' 69' ' ' ILE . . . -56.83 -37.67 71.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -67.46 -35.54 79.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 0.0 109.318 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 -73.62 -65.96 0.76 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 0.0 110.319 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 43.5 p -58.02 -46.9 84.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.377 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 116.93 -7.08 17.29 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.524 1.14 . . . . 0.0 111.041 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 55.0 p -65.54 -142.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.513 0.772 . . . . 0.0 110.384 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 3.6 mtt180 -129.27 140.74 51.33 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 110.286 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 16.6 p-90 -61.1 -18.02 55.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.561 1.163 . . . . 0.0 107.982 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 2.7 p30 -100.58 18.45 19.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 16.8 mttt -138.34 30.25 2.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.305 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . 0.453 HD11 ' CA ' ' A' ' 59' ' ' ALA . 78.9 mt -131.84 117.09 32.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 6.9 t -110.9 123.06 66.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . 0.461 HD23 ' CG ' ' A' ' 55' ' ' LYS . 2.3 mm? -103.51 114.72 29.2 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 2.7 mttt -126.33 148.46 49.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 3.6 tptp -125.09 97.27 5.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 109.257 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 11.4 m95 64.1 -85.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.135 . . . . 0.0 107.99 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 10.0 m-85 -122.24 -40.32 2.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 111.022 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 3.9 m -64.36 150.98 45.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.348 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 4.0 mp -111.27 145.29 17.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 5.9 m-30 -99.51 108.59 21.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 111.027 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 6.2 mmtp -66.1 169.24 7.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -90.93 -19.75 22.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 109.333 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 6.6 p-80 -95.96 26.39 4.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.606 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.478 HG12 ' CE2' ' A' ' 87' ' ' TYR . 14.4 t -128.15 120.33 53.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.57 1.169 . . . . 0.0 109.329 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 2.6 p -83.92 157.84 21.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 109.981 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 84' ' ' LEU . . . . . 0.454 HD13 ' CD1' ' A' ' 89' ' ' ILE . 0.2 OUTLIER -58.29 -36.62 73.58 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.537 1.148 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -57.14 -16.4 19.11 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.482 1.113 . . . . 0.0 110.961 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 6.6 m-20 -83.1 -46.93 12.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 109.31 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 87' ' ' TYR . . . . . 0.478 ' CE2' HG12 ' A' ' 82' ' ' VAL . 12.2 m-85 -83.25 1.66 39.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 111.026 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER 49.99 28.41 2.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 110.31 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.454 ' CD1' HD13 ' A' ' 84' ' ' LEU . 48.4 mt -40.54 158.75 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.262 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . 0.418 ' N ' ' CG2' ' A' ' 89' ' ' ILE . 89.7 m-70 -121.56 142.06 50.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.624 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -54.16 120.34 6.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 108.46 -10.78 36.01 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.536 1.148 . . . . 0.0 110.977 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 93' ' ' MET . . . . . 0.408 ' HG3' ' N ' ' A' ' 94' ' ' ASN . 0.7 OUTLIER -40.36 160.28 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 0.771 . . . . 0.0 111.001 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 94' ' ' ASN . . . . . 0.408 ' N ' ' HG3' ' A' ' 93' ' ' MET . 4.3 m-80 -133.69 106.12 7.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.305 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 95' ' ' LEU . . . . . 0.463 ' N ' ' CD2' ' A' ' 95' ' ' LEU . 0.4 OUTLIER -98.48 159.99 14.58 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . 0.413 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 0.9 OUTLIER -84.22 110.66 18.72 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.122 . . . . 0.0 110.288 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 97' ' ' LEU . . . . . 0.439 ' CD1' HG23 ' A' ' 69' ' ' ILE . 12.6 tp -90.9 127.17 36.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 109.32 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 98' ' ' TYR . . . . . 0.413 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 23.2 m-85 -142.06 137.4 31.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 111.038 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 44.2 m-85 -96.14 137.93 34.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 110.965 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 11.4 mm-40 . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 110.338 179.963 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.7 mtt . . . . . 0 N--CA 1.453 -0.285 0 CA-C-O 120.502 0.191 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -106.1 94.23 5.05 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.271 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 135.2 105.49 0.83 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.484 1.115 . . . . 0.0 110.977 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 77.5 p -163.57 148.21 10.77 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.466 0.745 . . . . 0.0 109.989 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -131.11 155.25 47.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.959 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 3.6 t60 -71.23 169.63 14.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.579 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 60.8 t-80 -105.15 102.45 11.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.609 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -108.93 98.14 7.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.631 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 49.3 p-80 -95.74 119.16 33.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.604 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -148.42 75.81 1.34 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.581 -179.947 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -67.74 -57.93 5.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.608 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 69.46 -69.68 0.16 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.421 1.076 . . . . 0.0 109.952 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 59.91 96.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.987 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -97.11 132.2 10.9 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.498 1.124 . . . . 0.0 111.028 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -159.65 105.88 1.65 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 0.736 . . . . 0.0 109.321 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -136.04 -54.05 0.75 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.983 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.521 ' O ' ' CG2' ' A' ' 18' ' ' VAL . 1.4 pp -123.63 165.07 17.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.242 -179.946 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.521 ' CG2' ' O ' ' A' ' 17' ' ' LEU . 0.9 OUTLIER 163.14 -51.68 0.0 OUTLIER Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.098 . . . . 0.0 109.346 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . 0.508 ' CD ' ' N ' ' A' ' 18' ' ' VAL . 18.2 Cg_endo -75.09 61.34 5.72 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.519 1.799 . . . . 0.0 110.984 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -130.95 103.1 6.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.289 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 63.38 -144.92 49.7 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.427 1.079 . . . . 0.0 111.007 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -137.61 92.59 2.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 0.766 . . . . 0.0 110.025 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -129.11 104.25 7.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.309 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 76.17 78.93 0.66 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.493 1.12 . . . . 0.0 110.972 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -111.32 104.88 13.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 0.785 . . . . 0.0 109.288 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . 49.95 70.51 0.49 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.242 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 3.6 m -74.97 154.57 38.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.373 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' MET . . . . . 0.414 ' HG2' ' ND2' ' A' ' 46' ' ' ASN . 0.0 OUTLIER -98.75 126.82 44.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 111.016 179.959 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 9.3 pt -136.5 152.45 29.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.445 ' O ' ' N ' ' A' ' 92' ' ' GLY . 0.8 OUTLIER -108.31 131.65 54.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 110.28 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 18.5 m -105.67 167.5 3.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.296 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.1 t -132.99 119.51 37.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 109.287 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.412 ' HB3' ' CD2' ' A' ' 97' ' ' LEU . 1.8 m -102.39 117.06 33.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 108.317 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 -83.78 99.74 10.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 8.5 p30 -88.55 174.07 8.29 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.312 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 12.3 mtm180 -98.89 33.63 2.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.11 . . . . 0.0 110.268 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 71.7 mt -104.21 -22.5 13.38 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 0.0 109.292 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 119.38 -41.45 1.98 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.498 1.124 . . . . 0.0 110.985 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.41 146.17 27.96 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 0.788 . . . . 0.0 109.316 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.6 mtmt -87.04 158.39 19.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.283 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 62.4 t -113.9 124.56 70.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 109.331 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 8.4 mtt85 -106.41 127.66 53.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 110.26 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . 0.401 ' CG2' HG12 ' A' ' 58' ' ' ILE . 95.0 t -132.88 147.67 31.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -95.88 135.08 38.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.114 . . . . 0.0 109.329 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.4 p -152.75 172.42 16.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 108.277 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . 0.414 ' ND2' ' HG2' ' A' ' 28' ' ' MET . 34.9 m-80 -121.46 163.23 19.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 109.322 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 31.3 p -67.28 -17.97 65.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 110.382 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 40.5 t0 -72.37 -25.99 61.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.337 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -88.63 135.74 33.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.302 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' THR . . . . . 0.405 ' O ' ' C ' ' A' ' 51' ' ' ILE . 41.4 p -86.69 161.37 18.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 110.369 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' ILE . . . . . 0.433 ' CG2' ' O ' ' A' ' 79' ' ' LYS . 6.2 mm -39.82 -41.95 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.334 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -56.37 -65.99 3.17 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.492 1.12 . . . . 0.0 111.019 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -47.0 -42.33 17.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 0.756 . . . . 0.0 109.298 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' LEU . . . . . 0.563 ' CD1' ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -57.96 -67.78 0.31 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.287 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . 0.563 ' N ' ' CD1' ' A' ' 54' ' ' LEU . 63.2 mttt -37.91 -49.58 1.24 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.32 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 7.1 mttt -44.92 -59.13 2.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.413 ' O ' ' N ' ' A' ' 60' ' ' ALA . 15.3 mt -47.04 -61.35 1.92 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.113 . . . . 0.0 109.333 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . 0.457 HD11 ' CD1' ' A' ' 54' ' ' LEU . 82.8 mt -46.76 -60.03 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . 0.478 ' CB ' HD13 ' A' ' 69' ' ' ILE . . . -49.11 -25.05 1.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.294 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.413 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -84.11 -35.74 23.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . 0.45 ' N ' ' O ' ' A' ' 58' ' ' ILE . 0.8 OUTLIER -71.79 -41.18 68.62 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.47 1.106 . . . . 0.0 110.314 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 30.8 p -81.61 -50.52 9.25 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.43 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 125.86 -17.34 6.8 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.456 1.098 . . . . 0.0 110.999 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 50.7 p -59.0 -153.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 0.767 . . . . 0.0 110.394 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 2.7 mtt180 -123.56 134.74 53.8 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.514 1.134 . . . . 0.0 110.33 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 11.2 p-90 -57.06 -27.57 61.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 108.005 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.7 p30 -87.31 10.54 16.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.111 . . . . 0.0 109.253 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 2.9 mmtp -133.83 36.48 3.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.266 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . 0.478 HD13 ' CB ' ' A' ' 59' ' ' ALA . 93.8 mt -140.58 109.21 2.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.544 1.152 . . . . 0.0 109.341 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 8.9 t -104.78 134.52 45.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.269 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 19.4 mt -111.94 114.52 27.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.416 ' HD3' ' CD2' ' A' ' 98' ' ' TYR . 3.9 mtpt -123.83 145.0 49.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.152 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.437 ' O ' ' N ' ' A' ' 75' ' ' TYR . 2.4 tptp -119.14 97.16 5.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 3.6 m95 68.25 -72.98 0.09 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.502 1.126 . . . . 0.0 107.993 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . 0.596 ' CD1' ' N ' ' A' ' 76' ' ' THR . 41.0 p90 -133.85 -44.04 0.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.135 . . . . 0.0 110.985 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 76' ' ' THR . . . . . 0.596 ' N ' ' CD1' ' A' ' 75' ' ' TYR . 0.9 OUTLIER -63.14 139.76 58.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.405 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.6 mp -100.81 145.12 11.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 78' ' ' PHE . . . . . 0.604 ' CG ' ' CE2' ' A' ' 87' ' ' TYR . 5.5 m-30 -102.87 113.74 27.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 110.976 -179.929 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 79' ' ' LYS . . . . . 0.433 ' O ' ' CG2' ' A' ' 51' ' ' ILE . 3.6 mmtp -61.47 -174.74 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.266 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 3.2 p-10 -90.9 -34.66 15.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 109.327 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -89.94 53.63 2.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.411 1.069 . . . . 0.0 109.559 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.571 HG13 ' CD2' ' A' ' 87' ' ' TYR . 76.8 t -128.59 114.31 33.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 109.282 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 83.8 p -81.67 146.79 29.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.98 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 84' ' ' LEU . . . . . 0.476 HD13 ' CD1' ' A' ' 89' ' ' ILE . 2.7 mm? -54.32 -24.5 19.45 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.541 1.151 . . . . 0.0 109.283 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -77.94 -15.02 81.7 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.497 1.123 . . . . 0.0 110.98 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 92.1 m-20 -77.55 -56.76 4.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 0.765 . . . . 0.0 109.266 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 87' ' ' TYR . . . . . 0.604 ' CE2' ' CG ' ' A' ' 78' ' ' PHE . 4.9 m-85 -81.19 -6.16 58.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 111.024 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 67.47 24.05 8.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 0.0 110.311 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.476 ' CD1' HD13 ' A' ' 84' ' ' LEU . 57.3 mt -49.34 130.44 7.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.485 1.116 . . . . 0.0 109.254 -179.935 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . 0.421 ' CE1' ' O ' ' A' ' 91' ' ' ASP . 0.0 OUTLIER -93.33 164.03 13.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.63 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 91' ' ' ASP . . . . . 0.421 ' O ' ' CE1' ' A' ' 90' ' ' HIS . 2.7 t0 -70.94 92.31 0.91 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.285 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 92' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 124.0 39.99 0.47 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.495 1.122 . . . . 0.0 110.976 179.942 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 8.1 tpp -87.64 141.69 28.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 0.775 . . . . 0.0 110.982 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 12.1 m-80 -106.98 107.0 17.8 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 95' ' ' LEU . . . . . 0.549 HD21 ' CE2' ' A' ' 78' ' ' PHE . 1.1 mt -112.33 148.54 34.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . 0.51 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 3.9 mm-40 -70.55 110.49 5.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.293 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 97' ' ' LEU . . . . . 0.412 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 1.4 tp -88.33 123.49 32.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 98' ' ' TYR . . . . . 0.51 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 25.1 m-85 -132.02 146.27 51.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 110.933 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 41.4 m-85 -110.66 132.32 54.29 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 111.022 179.932 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 37.3 mm-40 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.272 -179.965 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 17.3 mtt . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.446 0.165 . . . . 0.0 111.023 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 7.4 mttp -107.85 131.93 53.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 109.305 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 159.52 -97.7 0.16 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.512 1.133 . . . . 0.0 110.981 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -92.9 -58.25 2.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 0.762 . . . . 0.0 110.004 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.75 -59.13 0.56 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 110.023 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 40.76 75.57 0.08 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.117 . . . . 0.0 109.636 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . 0.426 ' CD2' ' C ' ' A' ' 7' ' ' HIS . 1.4 t-160 -90.27 -63.43 1.28 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.584 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 26.1 t60 -141.95 158.23 44.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.628 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 15.3 m-70 59.21 166.26 0.05 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.557 179.942 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 6.8 m-70 -114.63 -74.74 0.61 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.585 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 60.09 70.99 0.59 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.615 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -152.21 110.22 3.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 110.01 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -149.36 148.67 29.78 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 1.139 . . . . 0.0 110.012 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -113.03 170.78 13.53 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.497 1.123 . . . . 0.0 110.995 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . 57.2 175.48 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 0.791 . . . . 0.0 109.275 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -116.02 167.94 10.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.554 1.159 . . . . 0.0 109.992 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 66.62 81.12 0.21 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 69.3 t -83.37 114.32 52.4 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.544 1.153 . . . . 0.0 109.273 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 172.92 15.41 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.504 1.792 . . . . 0.0 111.026 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.86 159.32 44.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -101.51 -173.82 28.37 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.561 1.163 . . . . 0.0 110.99 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 60.1 p -115.46 -51.68 2.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 0.766 . . . . 0.0 110.022 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 11.1 tm-20 60.73 153.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.321 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 158.63 161.87 11.42 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.529 1.143 . . . . 0.0 111.046 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . 59.21 167.72 0.06 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 0.771 . . . . 0.0 109.281 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -123.62 79.2 1.67 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.33 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 3.8 m -81.81 155.12 25.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 110.418 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' MET . . . . . 0.428 ' CE ' ' N ' ' A' ' 45' ' ' CYS . 0.0 OUTLIER -95.98 134.32 39.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 111.015 -179.973 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 8.1 pt -142.45 139.27 29.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.135 . . . . 0.0 109.313 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -98.28 124.07 42.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 110.28 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 17.1 m -96.07 167.83 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.28 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 91.3 t -132.53 114.31 22.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.541 1.151 . . . . 0.0 109.298 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 2.2 m -92.12 101.38 13.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 108.3 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 4.6 m-80 -74.15 99.03 3.27 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.471 1.107 . . . . 0.0 109.351 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . 0.452 ' OD1' ' N ' ' A' ' 37' ' ' LEU . 6.1 p30 -104.02 179.19 4.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.265 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 11.6 mmm180 -102.0 3.97 39.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 1.141 . . . . 0.0 110.251 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.452 ' N ' ' OD1' ' A' ' 35' ' ' ASP . 37.6 mt -62.13 -14.75 40.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.283 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 108.02 -27.98 13.17 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.53 1.144 . . . . 0.0 111.031 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -121.74 151.4 40.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 0.761 . . . . 0.0 109.297 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.5 mtmp? -83.11 156.07 23.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.143 . . . . 0.0 109.319 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 72.0 t -119.15 101.47 11.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.128 . . . . 0.0 109.302 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 12.1 mtt-85 -90.43 134.74 34.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.316 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 73.4 t -135.36 142.73 38.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.122 . . . . 0.0 109.303 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . 0.409 ' HB2' ' CE ' ' A' ' 28' ' ' MET . 0.0 OUTLIER -100.28 125.77 46.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.354 179.953 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . 0.433 ' SG ' ' CD1' ' A' ' 54' ' ' LEU . 1.5 p -144.68 173.22 12.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 0.0 108.256 -179.927 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . 0.425 ' ND2' ' HG2' ' A' ' 28' ' ' MET . 30.7 m120 -106.83 158.88 16.66 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 1.104 . . . . 0.0 109.268 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 29.9 p -68.06 -20.77 65.0 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.561 1.163 . . . . 0.0 110.422 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -68.94 -27.48 65.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' ASP . . . . . 0.45 ' O ' ' CD1' ' A' ' 84' ' ' LEU . 0.3 OUTLIER -87.13 134.05 33.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.334 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 51' ' ' ILE . 33.3 p -86.81 162.25 17.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.449 1.093 . . . . 0.0 110.425 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' ILE . . . . . 0.401 ' C ' ' O ' ' A' ' 50' ' ' THR . 45.0 mm -40.38 -48.17 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.275 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -49.2 -55.28 12.67 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.51 1.131 . . . . 0.0 110.987 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 39.3 m-20 -61.03 -33.57 73.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 0.753 . . . . 0.0 109.347 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' LEU . . . . . 0.433 ' CD1' ' SG ' ' A' ' 45' ' ' CYS . 38.0 tp -67.95 -53.95 22.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.355 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 61.6 mttt -45.56 -36.15 4.45 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.305 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 6.3 mttt -59.54 -51.96 67.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.426 ' O ' ' N ' ' A' ' 61' ' ' GLN . 32.7 mt -55.18 -53.32 57.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.147 . . . . 0.0 109.274 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 14.4 mt -48.08 -59.41 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 109.291 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -53.78 -29.01 38.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.3 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -76.95 -38.33 53.51 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.131 . . . . 0.0 109.303 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . 0.426 ' N ' ' O ' ' A' ' 57' ' ' LEU . 1.1 mm100 -72.1 -48.68 42.18 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.286 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 36.6 p -76.7 -42.12 42.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.399 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 114.73 -5.96 22.48 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.478 1.112 . . . . 0.0 110.948 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 20.4 p -71.49 -166.69 0.2 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 0.743 . . . . 0.0 110.402 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -105.23 136.46 44.71 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.157 . . . . 0.0 110.319 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 21.4 p-90 -58.72 -21.78 55.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 107.994 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 30.9 p30 -96.73 20.22 11.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.152 . . . . 0.0 109.317 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 1.3 mtmt -139.34 28.99 2.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.572 1.17 . . . . 0.0 109.294 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 52.4 mt -132.99 119.32 36.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 0.0 109.3 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 70' ' ' VAL . . . . . 0.413 ' CG1' ' HE3' ' A' ' 72' ' ' LYS . 15.0 t -114.47 123.81 70.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.35 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 21.5 mt -106.57 114.38 28.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.115 . . . . 0.0 109.285 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.413 ' HE3' ' CG1' ' A' ' 70' ' ' VAL . 79.6 mttt -114.62 159.64 20.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 14.5 tptm -132.17 94.86 3.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 0.0 109.306 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER 70.65 -71.6 0.13 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 108.037 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -136.94 -44.56 0.57 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 110.989 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.8 m -65.06 147.31 53.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.403 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.4 mp -104.49 139.81 24.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.551 1.157 . . . . 0.0 109.292 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 6.2 m-30 -89.82 116.68 28.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 111.003 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 13.4 mmtt -66.62 172.1 4.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 12.0 p-10 -96.68 4.25 51.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 2.6 p-80 -117.87 26.38 9.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.582 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.568 HG11 ' CD2' ' A' ' 87' ' ' TYR . 47.9 t -121.6 130.27 74.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.508 1.13 . . . . 0.0 109.252 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.404 ' OG ' ' OD2' ' A' ' 86' ' ' ASP . 30.2 p -82.23 146.8 29.31 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.46 1.1 . . . . 0.0 110.041 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 84' ' ' LEU . . . . . 0.469 ' CD2' HD11 ' A' ' 89' ' ' ILE . 1.2 mp -59.81 -26.85 66.09 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 109.271 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -73.49 -24.83 74.08 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.482 1.114 . . . . 0.0 110.972 -179.928 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . 0.404 ' OD2' ' OG ' ' A' ' 83' ' ' SER . 59.7 m-20 -69.99 -52.62 22.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 0.75 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 87' ' ' TYR . . . . . 0.568 ' CD2' HG11 ' A' ' 82' ' ' VAL . 5.0 m-85 -74.54 -1.13 20.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 65.18 21.56 12.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.273 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.469 HD11 ' CD2' ' A' ' 84' ' ' LEU . 84.2 mt -43.25 133.93 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 69.8 m-70 -104.0 161.23 14.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.595 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -72.68 109.43 6.3 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 110.94 -7.53 29.37 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.545 1.153 . . . . 0.0 110.96 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 93' ' ' MET . . . . . 0.475 ' SD ' ' CD2' ' A' ' 95' ' ' LEU . 2.0 ttt -50.03 128.24 18.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 0.754 . . . . 0.0 110.998 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 3.6 m-80 -91.47 132.44 36.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 95' ' ' LEU . . . . . 0.475 ' CD2' ' SD ' ' A' ' 93' ' ' MET . 0.5 OUTLIER -133.81 150.63 51.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.255 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . 0.478 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 65.2 mm-40 -68.86 112.15 5.36 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 110.314 179.925 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 97' ' ' LEU . . . . . 0.546 ' O ' ' CD1' ' A' ' 98' ' ' TYR . 1.7 tm? -93.3 140.17 29.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.25 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 98' ' ' TYR . . . . . 0.546 ' CD1' ' O ' ' A' ' 97' ' ' LEU . 25.9 m-85 -150.33 163.16 39.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.562 1.164 . . . . 0.0 111.035 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 28.5 m-85 -126.49 143.75 51.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.171 . . . . 0.0 111.014 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 27.7 mm-40 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 110.284 -179.981 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.4 ptt? . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.495 0.188 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.8 mptt 65.21 158.43 0.1 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 109.257 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -164.81 -161.58 14.08 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.528 1.143 . . . . 0.0 110.964 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 79.8 p -141.73 169.74 17.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 0.754 . . . . 0.0 110.023 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -156.41 167.4 30.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.987 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -132.04 173.13 11.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 109.604 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -134.27 128.77 34.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.599 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -176.6 105.38 0.06 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.63 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 2.8 t60 -173.02 155.79 3.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.158 . . . . 0.0 109.587 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 4.0 t60 -155.54 152.94 29.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 0.0 109.593 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -165.96 124.41 1.55 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.499 1.124 . . . . 0.0 109.58 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -132.54 111.13 10.98 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.119 . . . . 0.0 110.004 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.79 161.53 28.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.105 . . . . 0.0 110.007 -179.95 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -103.94 141.45 15.26 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.576 1.172 . . . . 0.0 111.001 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -79.89 141.14 36.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 0.742 . . . . 0.0 109.314 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 23.0 p -82.9 133.4 35.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.035 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -66.67 169.16 8.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 109.274 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 98.4 t -86.5 113.84 54.68 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 -45.13 0.29 Allowed 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.526 1.803 . . . . 0.0 110.992 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 5.5 mpt_? -118.92 138.73 52.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.14 . . . . 0.0 110.271 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -124.12 148.25 16.73 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.509 1.131 . . . . 0.0 110.989 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 179.66 161.32 0.86 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 0.745 . . . . 0.0 110.007 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -87.03 129.74 34.77 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 0.0 110.314 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 90.15 82.49 1.36 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.511 1.132 . . . . 0.0 111.005 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -126.48 136.16 52.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 0.784 . . . . 0.0 109.304 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -139.31 91.62 2.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 109.323 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.1 m -95.54 152.68 18.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 110.459 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' MET . . . . . 0.469 ' CE ' ' HB3' ' A' ' 44' ' ' LYS . 0.0 OUTLIER -89.43 133.99 34.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 110.981 -179.94 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . 0.464 ' CB ' ' HB3' ' A' ' 91' ' ' ASP . 2.9 pt -151.61 137.07 11.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.344 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -94.6 135.05 36.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.133 . . . . 0.0 110.327 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 11.5 m -106.07 157.6 6.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 89.0 t -118.7 139.72 45.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.462 ' HB3' ' CD2' ' A' ' 97' ' ' LEU . 2.2 m -125.66 119.48 28.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 108.299 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 35.1 m-80 -95.97 107.55 19.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.284 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -93.42 -177.45 4.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 2.4 mmt-85 -61.4 -38.14 86.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 110.275 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -62.19 -21.62 65.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.298 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 87.67 -12.44 63.4 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.485 1.116 . . . . 0.0 110.996 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.48 137.51 58.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.439 0.729 . . . . 0.0 109.31 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.6 mttp -90.97 112.69 24.68 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.323 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 69.6 t -96.37 100.43 10.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.455 1.097 . . . . 0.0 109.255 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.96 125.83 35.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.262 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 70.6 t -129.22 139.54 51.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . 0.469 ' HB3' ' CE ' ' A' ' 28' ' ' MET . 26.3 mttt -89.5 133.13 34.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.327 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.2 p -152.47 170.68 19.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 108.285 -179.945 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 33.4 m120 -112.39 156.18 22.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.544 1.153 . . . . 0.0 109.314 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 20.2 p -69.26 -19.24 63.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 110.421 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 3.3 t0 -69.82 -27.46 64.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 109.331 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 25.9 m-20 -81.53 161.24 23.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.28 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 33.8 p -110.5 160.35 16.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.388 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' ILE . . . . . 0.466 ' CG2' ' HE3' ' A' ' 55' ' ' LYS . 22.4 mm -40.06 -42.07 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.441 1.088 . . . . 0.0 109.278 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -54.12 -68.25 1.75 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.546 1.154 . . . . 0.0 111.005 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -51.24 -34.5 32.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 0.782 . . . . 0.0 109.324 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' LEU . . . . . 0.569 ' CD1' ' N ' ' A' ' 55' ' ' LYS . 0.7 OUTLIER -65.64 -66.87 0.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.092 . . . . 0.0 109.288 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . 0.569 ' N ' ' CD1' ' A' ' 54' ' ' LEU . 69.2 mttt -37.76 -44.4 0.73 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.585 1.178 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 10.2 mttt -50.23 -54.62 19.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.289 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.431 ' N ' ' O ' ' A' ' 54' ' ' LEU . 20.8 mt -50.05 -59.44 3.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 0.0 109.329 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . 0.459 HD12 ' CD1' ' A' ' 54' ' ' LEU . 47.9 mt -46.48 -59.97 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.402 1.064 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . 0.469 ' CB ' HD12 ' A' ' 69' ' ' ILE . . . -53.81 -26.72 25.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.411 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -79.48 -35.08 40.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . 0.412 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.5 OUTLIER -78.41 -47.18 18.12 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.511 1.132 . . . . 0.0 110.305 179.974 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 16.5 p -75.94 -28.84 58.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.396 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 101.28 -7.65 56.66 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.489 1.118 . . . . 0.0 110.97 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 6.5 p -72.52 -176.75 2.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 0.773 . . . . 0.0 110.426 179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.69 143.02 28.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.125 . . . . 0.0 110.261 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 23.9 p-90 -65.83 -20.72 66.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 107.969 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . 0.415 ' OD1' ' C ' ' A' ' 67' ' ' ASN . 46.9 p30 -93.63 13.85 20.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 8.0 mtmm -134.05 33.0 3.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . 0.469 HD12 ' CB ' ' A' ' 59' ' ' ALA . 90.2 mt -133.41 116.91 26.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 109.354 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.5 t -117.24 117.93 56.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 109.304 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 3.6 mm? -99.05 114.57 27.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.103 . . . . 0.0 109.281 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.6 mtpt -120.83 147.58 45.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.309 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.471 ' HD3' ' CD2' ' A' ' 95' ' ' LEU . 4.7 tptt -122.38 95.39 4.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.338 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 29.2 m95 66.71 -75.7 0.05 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 108.009 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . 0.459 ' N ' ' O ' ' A' ' 73' ' ' LYS . 8.6 t80 -132.63 -43.26 0.92 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 110.951 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.7 m -63.01 144.01 57.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 110.442 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.5 mp -105.19 152.12 7.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.284 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 78' ' ' PHE . . . . . 0.484 ' CE2' HD23 ' A' ' 95' ' ' LEU . 5.3 m-30 -104.27 121.28 43.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 110.991 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.28 176.07 2.41 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.512 1.132 . . . . 0.0 109.331 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -95.81 -23.94 16.7 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.3 p-80 -101.28 36.52 1.98 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.594 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.564 HG12 ' CE2' ' A' ' 87' ' ' TYR . 57.4 t -127.84 108.99 18.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 82.9 p -67.75 159.81 29.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.155 . . . . 0.0 110.023 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 84' ' ' LEU . . . . . 0.488 HD13 ' CD1' ' A' ' 89' ' ' ILE . 0.2 OUTLIER -68.46 -29.23 67.82 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.481 1.113 . . . . 0.0 109.322 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -69.71 -10.06 63.38 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.473 1.108 . . . . 0.0 110.981 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 37.4 m-20 -92.89 -31.19 15.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 0.793 . . . . 0.0 109.303 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 87' ' ' TYR . . . . . 0.564 ' CE2' HG12 ' A' ' 82' ' ' VAL . 2.3 m-85 -91.81 -8.37 46.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 110.984 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER 63.52 36.58 11.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.57 1.169 . . . . 0.0 110.265 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.488 ' CD1' HD13 ' A' ' 84' ' ' LEU . 51.4 mt -63.59 148.99 11.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 62.1 m-70 -113.1 135.78 53.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 109.565 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 91' ' ' ASP . . . . . 0.464 ' HB3' ' CB ' ' A' ' 29' ' ' ILE . 0.4 OUTLIER -54.09 105.82 0.16 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.243 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 114.87 19.45 6.02 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.45 1.094 . . . . 0.0 110.957 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 3.4 ttt -77.06 143.99 38.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 0.766 . . . . 0.0 110.995 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 8.1 m-80 -102.32 122.87 45.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 95' ' ' LEU . . . . . 0.484 HD23 ' CE2' ' A' ' 78' ' ' PHE . 1.0 OUTLIER -126.66 160.52 30.51 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.133 . . . . 0.0 109.243 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 1.2 mp0 -83.65 116.85 22.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.494 1.121 . . . . 0.0 110.329 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 97' ' ' LEU . . . . . 0.462 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 8.8 tp -94.36 126.71 39.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 98' ' ' TYR . . . . . . . . . . . . . 21.2 m-85 -135.7 141.11 44.88 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.438 1.086 . . . . 0.0 111.017 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 37.7 m-85 -103.85 136.49 43.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.112 . . . . 0.0 110.973 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 18.3 mm-40 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 110.291 179.978 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 CA-C-O 120.486 0.184 . . . . 0.0 111.026 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.8 mptt -138.76 174.81 10.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.321 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 178.48 150.33 8.69 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.577 1.173 . . . . 0.0 111.046 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -165.19 161.36 19.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.458 0.74 . . . . 0.0 110.009 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 94.8 p -148.46 170.96 16.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.971 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -178.06 140.78 0.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 109.569 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 3.0 m-70 -171.39 109.12 0.28 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 0.0 109.616 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -133.12 165.82 23.88 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.444 1.09 . . . . 0.0 109.542 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 1.6 t-80 63.7 117.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.619 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -161.57 136.64 7.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.609 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 2.2 m170 65.72 149.19 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.477 1.111 . . . . 0.0 109.624 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.5 m -101.79 166.34 10.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 110.024 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -108.15 -58.24 2.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 109.978 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 174.83 158.1 17.96 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.464 1.102 . . . . 0.0 110.979 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -161.92 -62.67 0.05 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 0.754 . . . . 0.0 109.303 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 77.4 p -42.05 146.3 0.3 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.996 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 5.1 mt -159.94 68.78 0.4 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.125 . . . . 0.0 109.283 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 68.9 t 55.85 91.2 0.08 OUTLIER Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.31 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 167.81 26.23 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.513 1.797 . . . . 0.0 110.995 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . 0.431 ' HB3' ' NH1' ' A' ' 20' ' ' ARG . 0.0 OUTLIER -150.55 53.1 0.89 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.553 1.158 . . . . 0.0 110.328 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 55.32 83.05 0.05 OUTLIER Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.461 1.101 . . . . 0.0 110.988 -179.945 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 16.1 p -164.45 160.53 20.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 0.767 . . . . 0.0 110.018 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 8.0 mt-10 -80.95 95.25 6.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 110.312 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -173.31 -65.94 0.05 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.514 1.134 . . . . 0.0 111.02 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -51.02 100.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 0.78 . . . . 0.0 109.319 179.929 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -150.79 79.23 1.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.448 1.093 . . . . 0.0 109.284 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -93.69 153.55 18.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.383 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -97.08 129.54 44.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 110.998 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 4.7 pt -143.55 144.06 23.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -104.38 129.62 52.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 110.288 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 35.8 m -100.2 175.12 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 94.7 t -132.95 116.82 27.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 109.282 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.427 ' HB3' ' CD2' ' A' ' 97' ' ' LEU . 1.8 m -95.99 107.88 20.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 108.307 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.7 m-80 -77.47 99.93 5.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 1.6 p30 -89.43 173.66 8.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.315 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 26.1 mmm180 -97.47 20.1 12.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 110.288 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 32.1 mt -88.69 -25.6 22.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.15 . . . . 0.0 109.313 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 119.19 -33.7 4.6 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.556 1.16 . . . . 0.0 111.023 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.78 139.85 40.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 0.754 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -78.94 165.88 22.99 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 0.0 109.302 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 29.4 t -130.14 125.87 60.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 23.1 mtt180 -103.76 134.6 46.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 110.301 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 57.1 t -133.8 138.34 50.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 109.314 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.19 132.84 34.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.325 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.3 p -152.52 172.94 15.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 108.315 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 15.4 m-80 -122.84 163.33 20.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.11 . . . . 0.0 109.281 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 18.1 p -73.54 -21.49 60.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 110.427 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -70.81 -26.89 63.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 0.0 109.309 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 21.2 m-20 -82.29 159.42 23.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 21.0 p -108.81 161.96 14.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.112 . . . . 0.0 110.406 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 19.8 mm -44.66 -34.68 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -58.26 -55.72 29.12 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.513 1.133 . . . . 0.0 110.972 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -63.95 -29.31 70.48 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.53 0.782 . . . . 0.0 109.311 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' LEU . . . . . . . . . . . . . 24.3 tp -69.47 -58.49 3.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 109.269 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 52.6 mttt -43.59 -50.69 7.25 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.103 . . . . 0.0 109.303 -179.94 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 4.4 mttm -47.97 -58.46 4.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 179.943 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.444 ' O ' ' N ' ' A' ' 60' ' ' ALA . 13.3 mt -42.69 -63.57 0.76 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . 0.402 ' O ' ' N ' ' A' ' 61' ' ' GLN . 5.5 mt -42.01 -64.31 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.132 . . . . 0.0 109.302 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . 0.456 ' CB ' HD12 ' A' ' 69' ' ' ILE . . . -49.63 -33.36 15.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.118 . . . . 0.0 109.365 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -72.69 -35.46 67.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . 0.434 ' N ' ' O ' ' A' ' 57' ' ' LEU . 1.7 mm100 -77.37 -53.4 7.72 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.493 1.121 . . . . 0.0 110.323 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 48.4 p -71.63 -39.84 70.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.389 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . 0.432 ' N ' ' O ' ' A' ' 59' ' ' ALA . . . 110.02 -1.47 30.03 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.513 1.133 . . . . 0.0 110.995 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 18.4 p -75.11 -167.04 0.55 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 0.784 . . . . 0.0 110.41 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 1.1 mpp_? -105.88 133.75 50.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 110.31 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 15.1 p-90 -58.48 -23.23 57.33 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 7.8 p30 -88.6 3.15 51.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.158 . . . . 0.0 109.279 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 3.2 mmmt -126.45 35.74 4.6 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . 0.456 HD12 ' CB ' ' A' ' 59' ' ' ALA . 64.3 mt -136.9 120.97 23.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.269 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.2 t -118.4 125.29 74.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.315 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 3.9 mm? -103.32 114.8 29.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 51.6 mttt -121.43 147.37 45.82 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.565 1.165 . . . . 0.0 109.308 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.409 ' O ' ' N ' ' A' ' 75' ' ' TYR . 8.0 tptt -123.74 97.9 5.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 21.8 m95 64.68 -83.16 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . 0.495 ' CD1' ' N ' ' A' ' 76' ' ' THR . 46.0 p90 -124.12 -40.31 2.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 111.029 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 76' ' ' THR . . . . . 0.495 ' N ' ' CD1' ' A' ' 75' ' ' TYR . 1.2 m -63.22 154.27 31.92 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 110.425 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.7 mp -118.26 144.43 26.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 78' ' ' PHE . . . . . 0.427 ' CD1' ' CE2' ' A' ' 87' ' ' TYR . 8.0 m-30 -99.88 130.29 46.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 110.994 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 30.0 mmtt -70.82 175.81 4.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.085 . . . . 0.0 109.315 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -97.54 1.42 48.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.5 p-80 -132.33 43.83 2.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.592 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . . . . . . . . . 16.9 t -127.7 127.51 68.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 60.2 p -76.86 151.27 35.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.963 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 84' ' ' LEU . . . . . 0.481 HD12 ' CD1' ' A' ' 89' ' ' ILE . 0.2 OUTLIER -61.89 -31.28 71.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.255 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -67.73 -14.36 65.03 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.49 1.119 . . . . 0.0 111.053 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 79.0 m-20 -78.27 -42.6 30.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 0.754 . . . . 0.0 109.291 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 87' ' ' TYR . . . . . 0.427 ' CE2' ' CD1' ' A' ' 78' ' ' PHE . 11.0 m-85 -89.2 7.44 35.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 111.016 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 26.5 mt-10 53.6 36.25 23.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 110.259 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.481 ' CD1' HD12 ' A' ' 84' ' ' LEU . 96.8 mt -61.01 152.7 5.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.154 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 32.0 m-70 -111.76 -177.61 3.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 109.613 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -93.95 101.23 13.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 116.22 12.74 8.81 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.508 1.13 . . . . 0.0 111.016 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 93' ' ' MET . . . . . 0.418 ' HG2' ' N ' ' A' ' 94' ' ' ASN . 3.6 ttt -62.13 151.93 34.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 0.768 . . . . 0.0 111.027 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 94' ' ' ASN . . . . . 0.418 ' N ' ' HG2' ' A' ' 93' ' ' MET . 6.7 m-80 -111.54 122.35 47.6 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 95' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -122.87 170.02 10.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.268 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . 0.403 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 4.9 mm-40 -97.92 112.3 24.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 110.348 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 97' ' ' LEU . . . . . 0.427 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 3.9 tp -89.52 129.1 36.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.277 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 98' ' ' TYR . . . . . 0.403 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 20.4 m-85 -138.42 147.97 43.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.084 . . . . 0.0 110.996 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 50.1 m-85 -110.06 136.98 48.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.138 . . . . 0.0 110.981 -179.942 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 14.3 mm100 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.298 179.978 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.529 0.204 . . . . 0.0 110.988 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -131.73 153.37 50.13 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.521 1.138 . . . . 0.0 109.265 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -170.18 165.82 39.09 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.513 1.133 . . . . 0.0 110.988 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 25.4 p -66.51 163.02 19.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 0.768 . . . . 0.0 109.987 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.52 162.56 6.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 110.032 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -129.24 90.65 3.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.619 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 31.0 m80 -58.85 173.11 0.46 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.618 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 4.9 p-80 -161.04 154.75 22.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.595 179.941 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 4.2 t-80 -74.45 115.74 14.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 109.589 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -80.63 -62.54 1.64 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 0.0 109.591 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 41.8 t-80 55.21 101.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 109.601 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -174.31 116.31 0.21 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.996 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -126.82 153.33 45.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.994 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 78.69 161.6 19.94 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.508 1.13 . . . . 0.0 111.02 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -171.43 115.12 0.39 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 0.756 . . . . 0.0 109.29 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -178.15 90.71 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.961 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -148.89 150.09 32.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 3.8 m -110.78 154.83 43.09 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.312 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -45.48 0.28 Allowed 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.458 1.768 . . . . 0.0 110.976 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 62.38 83.57 0.15 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.107 . . . . 0.0 110.311 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 82.09 96.88 0.48 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.534 1.146 . . . . 0.0 110.996 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 78.7 p -122.42 133.32 54.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 0.744 . . . . 0.0 109.983 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.6 mp0 61.77 145.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.271 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -83.68 -85.57 0.87 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.53 1.144 . . . . 0.0 111.008 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -94.59 76.74 3.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 0.774 . . . . 0.0 109.313 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -169.78 80.51 0.11 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.272 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -72.72 153.36 41.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.419 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 1.4 ttm -105.99 130.32 53.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 110.992 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 20.7 pt -139.07 146.38 26.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.404 ' O ' ' N ' ' A' ' 92' ' ' GLY . 2.3 tt0 -99.06 127.92 45.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.301 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 15.7 m -100.57 161.72 3.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 60.0 t -127.21 128.35 70.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.477 1.111 . . . . 0.0 109.264 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 33.4 m -116.36 134.61 54.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 108.265 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 41.3 m-80 -110.04 99.92 8.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 3.7 p30 -81.79 179.19 7.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.5 mmm180 -62.67 -32.51 73.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 110.268 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 3.0 mm? -62.1 -18.28 60.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.353 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 77.51 19.06 76.89 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.76 135.63 39.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 0.77 . . . . 0.0 109.271 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 30.0 mtmt -83.34 116.85 22.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.261 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 55.5 t -104.02 98.14 6.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -87.27 115.35 24.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.291 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . 0.412 HG11 ' N ' ' A' ' 44' ' ' LYS . 70.4 t -117.9 141.0 38.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.335 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . 0.412 ' N ' HG11 ' A' ' 43' ' ' VAL . 0.0 OUTLIER -91.3 133.14 35.67 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.324 179.985 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.5 p -152.24 173.08 15.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 108.243 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 17.4 m120 -115.48 159.98 20.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 36.7 p -67.2 -23.78 65.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.152 . . . . 0.0 110.377 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 6.9 t0 -69.04 -27.43 65.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 109.31 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -80.8 130.05 34.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.152 . . . . 0.0 109.295 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 8.5 p -79.51 171.63 14.9 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.108 . . . . 0.0 110.39 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' ILE . . . . . 0.463 ' CG2' ' HE3' ' A' ' 55' ' ' LYS . 7.7 mm -52.8 -41.7 40.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -57.05 -58.9 12.21 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.464 1.103 . . . . 0.0 111.022 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -54.99 -36.12 65.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 0.772 . . . . 0.0 109.27 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' LEU . . . . . 0.561 ' CD1' ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -64.31 -67.9 0.4 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 -179.962 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . 0.561 ' N ' ' CD1' ' A' ' 54' ' ' LEU . 60.1 mttt -38.06 -45.1 0.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.293 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 5.8 mttt -49.39 -53.91 20.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.326 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.44 ' N ' ' O ' ' A' ' 54' ' ' LEU . 22.1 mt -49.54 -60.56 2.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . 0.404 ' CD1' HD12 ' A' ' 54' ' ' LEU . 35.2 mt -43.09 -63.18 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . 0.489 ' CB ' ' O ' ' A' ' 64' ' ' THR . . . -52.08 -31.52 30.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -72.93 -35.11 66.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . 0.436 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.3 OUTLIER -77.52 -74.39 0.26 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 110.292 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 53.0 p -51.18 -37.04 44.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 110.423 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 113.35 -8.23 24.64 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.458 1.099 . . . . 0.0 111.008 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' THR . . . . . 0.489 ' O ' ' CB ' ' A' ' 59' ' ' ALA . 1.6 p -68.03 -179.91 1.34 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 0.749 . . . . 0.0 110.461 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.24 139.07 39.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 110.319 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 7.0 p-90 -61.52 -23.87 66.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 108.029 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 13.6 p30 -82.85 -15.04 53.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 9.5 mmtt -111.77 35.78 3.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 0.0 109.304 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 80.1 mt -137.32 126.82 36.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.8 t -126.75 123.24 62.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.514 1.134 . . . . 0.0 109.264 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 34.1 mt -101.24 114.8 29.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 1.1 mtpm? -123.78 150.85 43.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.27 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 75' ' ' TYR . 3.7 tptt -124.78 97.59 5.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.118 . . . . 0.0 109.305 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 20.8 m95 66.49 -76.82 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.135 . . . . 0.0 107.991 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . 0.451 ' N ' ' O ' ' A' ' 73' ' ' LYS . 24.5 t80 -131.72 -43.61 1.0 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 110.944 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 3.0 m -63.44 149.14 46.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 110.442 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.9 mp -108.22 149.7 11.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.456 1.097 . . . . 0.0 109.265 -179.922 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 5.9 m-30 -93.73 125.05 38.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 111.007 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 10.6 mmtt -76.65 179.79 5.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.264 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -97.56 -38.98 9.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 15.7 p-80 -71.29 -8.71 55.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.626 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.459 HG11 ' CB ' ' A' ' 86' ' ' ASP . 85.3 t -101.97 107.31 21.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 77.5 p -84.09 -171.84 3.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 0.0 110.044 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 84' ' ' LEU . . . . . 0.474 HD13 ' CD1' ' A' ' 89' ' ' ILE . 0.2 OUTLIER -72.23 -30.08 64.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 109.334 179.935 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -63.61 -16.69 59.15 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.512 1.132 . . . . 0.0 111.009 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . 0.459 ' CB ' HG11 ' A' ' 82' ' ' VAL . 1.9 m-20 -90.31 -40.48 12.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.447 0.733 . . . . 0.0 109.279 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 87' ' ' TYR . . . . . . . . . . . . . 10.2 m-85 -90.31 -2.74 58.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 110.978 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . 0.457 ' N ' ' O ' ' A' ' 84' ' ' LEU . 3.1 mt-10 46.58 34.31 2.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.137 . . . . 0.0 110.294 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.474 ' CD1' HD13 ' A' ' 84' ' ' LEU . 46.6 mt -44.27 146.68 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.135 . . . . 0.0 109.306 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . 0.407 ' N ' HG22 ' A' ' 89' ' ' ILE . 46.0 m-70 -98.82 146.98 25.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.602 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 3.0 t0 -62.09 91.66 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 92' ' ' GLY . . . . . 0.404 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 119.92 37.17 0.78 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.496 1.123 . . . . 0.0 111.02 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 4.0 ttt -89.3 130.31 35.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.554 0.796 . . . . 0.0 110.984 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 4.7 m-80 -89.55 127.46 35.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 95' ' ' LEU . . . . . . . . . . . . . 2.0 mt -126.86 166.65 17.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.535 1.147 . . . . 0.0 109.267 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . 0.545 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 46.8 mt-10 -91.3 109.74 21.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 110.307 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 97' ' ' LEU . . . . . . . . . . . . . 6.5 tp -93.12 126.04 38.02 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 1.099 . . . . 0.0 109.322 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 98' ' ' TYR . . . . . 0.545 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 25.3 m-85 -135.6 153.78 51.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 110.974 -179.93 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 47.5 m-85 -111.36 136.98 49.71 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 110.984 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 14.1 mm-40 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.307 -179.995 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.537 0.208 . . . . 0.0 111.042 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.4 mptt -104.88 171.55 7.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.11 . . . . 0.0 109.302 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.98 176.86 23.03 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.466 1.104 . . . . 0.0 111.021 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -169.0 155.79 6.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 0.789 . . . . 0.0 109.983 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 18.2 p -152.32 144.65 24.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.133 . . . . 0.0 109.961 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 1.4 t60 -43.93 134.01 4.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.58 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -159.91 -62.33 0.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.61 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 18.9 m80 -72.98 120.99 19.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.443 1.089 . . . . 0.0 109.555 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . 0.412 ' NE2' ' O ' ' A' ' 10' ' ' HIS . 12.6 t60 -173.15 144.46 1.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 109.594 179.936 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.412 ' O ' ' NE2' ' A' ' 9' ' ' HIS . 22.0 p80 -94.15 140.36 29.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.581 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -140.12 170.66 15.43 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.529 1.143 . . . . 0.0 109.606 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -172.93 113.78 0.25 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.431 1.082 . . . . 0.0 110.003 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 57.5 p -145.79 163.72 34.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.154 . . . . 0.0 109.975 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -156.69 117.74 0.8 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.465 1.103 . . . . 0.0 111.0 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -135.26 163.48 29.88 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.455 0.738 . . . . 0.0 109.281 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -172.47 131.32 0.58 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.949 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -96.96 165.17 12.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.293 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 66.4 t 58.54 76.36 0.46 Allowed Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.135 . . . . 0.0 109.285 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -179.69 5.24 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.494 1.786 . . . . 0.0 111.021 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 6.5 mtp180 60.69 147.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.347 -179.91 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 94.44 104.99 1.88 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.486 1.116 . . . . 0.0 110.994 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -158.93 114.58 2.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 0.784 . . . . 0.0 110.02 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -111.41 90.37 3.32 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.259 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 106.8 -64.77 0.27 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.498 1.124 . . . . 0.0 111.004 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . 61.29 119.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.544 0.79 . . . . 0.0 109.259 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -142.64 79.52 1.66 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 11.0 m -94.02 157.52 16.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 110.373 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -101.57 132.06 47.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 10.7 pt -136.76 146.51 28.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.442 ' O ' ' N ' ' A' ' 92' ' ' GLY . 2.4 tt0 -108.31 127.31 53.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 110.301 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 15.2 m -100.15 166.73 2.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.128 . . . . 0.0 109.321 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 89.0 t -126.68 99.18 5.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.456 ' HB3' ' CD2' ' A' ' 97' ' ' LEU . 98.2 m -79.55 106.61 11.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.44 1.088 . . . . 0.0 108.361 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 11.8 m-80 -78.13 102.01 7.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 16.3 p30 -87.77 -177.91 5.93 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.285 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 16.1 mtm180 -107.3 25.29 11.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 22.6 mt -93.13 -26.16 17.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.334 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 123.42 -39.5 2.2 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.505 1.128 . . . . 0.0 110.988 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.14 142.66 33.03 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.503 0.767 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.5 mtmp? -77.81 167.41 21.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 39.3 t -130.52 117.12 38.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.279 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 52.0 mtm180 -99.59 123.4 43.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.295 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 56.3 t -125.56 141.37 45.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.267 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 17.9 mttt -83.9 138.33 33.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -152.74 170.38 20.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 108.317 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . 0.403 ' O ' ' OD2' ' A' ' 49' ' ' ASP . 5.0 m-80 -128.13 170.7 12.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 41.4 p -77.38 -21.72 52.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.094 . . . . 0.0 110.386 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -68.76 -19.47 64.32 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' ASP . . . . . 0.445 ' OD1' ' N ' ' A' ' 50' ' ' THR . 0.0 OUTLIER -93.14 168.78 10.88 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' THR . . . . . 0.445 ' N ' ' OD1' ' A' ' 49' ' ' ASP . 9.2 p -123.99 170.86 10.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 110.36 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 30.0 mm -44.46 -44.64 2.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.133 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -55.56 -59.4 10.58 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.518 1.136 . . . . 0.0 110.987 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 17.4 m-20 -55.56 -41.41 73.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 0.785 . . . . 0.0 109.326 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' LEU . . . . . . . . . . . . . 18.2 tp -60.04 -57.69 11.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.258 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 86.1 mttt -46.72 -46.89 20.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.458 ' HG2' ' CB ' ' A' ' 66' ' ' TRP . 54.8 mttt -49.16 -57.67 6.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.334 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.432 ' O ' ' N ' ' A' ' 60' ' ' ALA . 72.2 mt -48.43 -56.94 6.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 109.258 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 6.1 mt -44.86 -57.2 0.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.269 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -56.78 -29.9 63.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.541 1.151 . . . . 0.0 109.315 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.432 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -74.67 -40.88 61.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -72.16 -55.22 7.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.265 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 29.3 p -65.71 -54.05 32.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 110.353 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 126.81 -12.48 6.9 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.484 1.115 . . . . 0.0 110.992 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 62.7 p -66.06 -154.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 0.778 . . . . 0.0 110.42 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -117.31 142.33 47.22 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 0.0 110.305 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 66' ' ' TRP . . . . . 0.458 ' CB ' ' HG2' ' A' ' 56' ' ' LYS . 19.0 p-90 -62.69 -17.01 59.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.155 . . . . 0.0 107.991 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.1 p-10 -99.23 14.74 28.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.123 . . . . 0.0 109.28 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 6.1 mtmm -136.61 34.42 2.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.268 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . 0.421 HG22 ' CD1' ' A' ' 97' ' ' LEU . 56.7 mt -134.61 111.79 14.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 109.282 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.9 t -109.4 117.71 55.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 48.6 mt -99.75 114.87 28.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.322 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 8.1 mttt -120.85 148.69 43.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.153 . . . . 0.0 109.292 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 75' ' ' TYR . 7.2 tptt -121.66 98.15 5.83 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.555 1.159 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 32.3 m95 65.44 -78.87 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.015 -1.105 . . . . 0.0 108.015 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . 0.449 ' N ' ' O ' ' A' ' 73' ' ' LYS . 2.0 t80 -147.16 35.29 0.9 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 111.007 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 49.0 m -122.97 154.34 38.54 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.102 . . . . 0.0 110.367 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.7 mp -115.55 124.73 72.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.283 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 6.0 m-30 -94.97 126.63 40.44 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 110.986 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 7.7 mmtp -79.59 -179.77 7.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 0.0 109.339 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -97.84 -22.85 16.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . 0.419 ' CD2' ' CG2' ' A' ' 82' ' ' VAL . 0.1 OUTLIER -77.92 -17.79 56.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.48 1.112 . . . . 0.0 109.576 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.559 HG12 ' CE2' ' A' ' 87' ' ' TYR . 39.9 t -88.78 122.14 39.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 109.35 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 17.2 p -91.82 177.97 6.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 110.043 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 84' ' ' LEU . . . . . 0.464 HD11 ' CD1' ' A' ' 89' ' ' ILE . 0.2 OUTLIER -71.95 -35.87 69.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -179.968 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -58.65 -18.65 39.07 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.49 1.119 . . . . 0.0 111.004 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -87.25 -42.44 12.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 0.778 . . . . 0.0 109.274 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 87' ' ' TYR . . . . . 0.559 ' CE2' HG12 ' A' ' 82' ' ' VAL . 4.3 m-85 -86.51 -2.68 58.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.559 1.162 . . . . 0.0 111.009 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . 0.429 ' N ' ' O ' ' A' ' 84' ' ' LEU . 0.2 OUTLIER 49.46 30.09 3.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 110.284 179.977 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.464 ' CD1' HD11 ' A' ' 84' ' ' LEU . 40.6 mt -40.42 147.26 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 109.302 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 63.1 m-70 -110.62 136.52 49.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.464 1.102 . . . . 0.0 109.613 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 2.1 t0 -53.52 100.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.567 1.167 . . . . 0.0 109.302 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 92' ' ' GLY . . . . . 0.442 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 117.44 32.86 1.4 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.535 1.147 . . . . 0.0 111.016 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 5.2 ttm -85.97 127.64 34.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 0.744 . . . . 0.0 110.991 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 94' ' ' ASN . . . . . 0.404 ' O ' ' NZ ' ' A' ' 73' ' ' LYS . 5.8 m-80 -87.53 118.26 26.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.444 1.09 . . . . 0.0 109.283 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 95' ' ' LEU . . . . . 0.434 ' CD2' ' HD3' ' A' ' 73' ' ' LYS . 0.6 OUTLIER -124.17 152.38 42.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 5.9 mt-10 -81.08 114.15 19.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.307 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 97' ' ' LEU . . . . . 0.456 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 4.8 tp -90.14 125.21 35.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 98' ' ' TYR . . . . . 0.4 ' N ' HD13 ' A' ' 97' ' ' LEU . 13.7 m-85 -131.28 147.55 52.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 111.009 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 54.1 m-85 -111.72 135.49 52.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.566 1.166 . . . . 0.0 110.966 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 18.6 mm-40 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.113 . . . . 0.0 110.326 -179.995 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 CA-C-O 120.508 0.194 . . . . 0.0 110.985 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 14.4 mttm -48.12 170.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.092 . . . . 0.0 109.301 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 143.13 62.3 0.02 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.486 1.116 . . . . 0.0 111.024 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 1.4 t -48.22 143.42 4.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 0.737 . . . . 0.0 110.024 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 32.5 t 62.34 93.88 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 109.987 179.957 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 2.7 t-80 -79.62 109.42 14.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 109.562 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 7.1 t-80 -169.98 119.78 0.62 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.619 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 76.07 77.72 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.454 1.096 . . . . 0.0 109.581 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -88.57 145.11 25.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 109.631 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -125.19 81.97 2.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.588 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -139.28 155.89 47.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 0.0 109.602 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 64.41 87.28 0.11 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.113 . . . . 0.0 109.981 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 25.7 p -87.53 -58.04 2.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.006 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 111.28 -67.76 0.23 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.521 1.138 . . . . 0.0 110.943 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . 62.5 161.47 0.08 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.448 0.734 . . . . 0.0 109.249 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 16.0 t -150.81 -65.0 0.2 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.478 1.111 . . . . 0.0 109.972 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -59.45 157.13 11.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.283 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.41 ' HA ' ' HD3' ' A' ' 19' ' ' PRO . 0.2 OUTLIER -125.45 133.53 24.96 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 109.267 -179.969 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . 0.41 ' HD3' ' HA ' ' A' ' 18' ' ' VAL . 18.3 Cg_endo -75.02 -59.27 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.524 1.802 . . . . 0.0 110.993 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 65.58 148.41 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 110.265 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 135.2 95.4 0.49 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.516 1.135 . . . . 0.0 111.014 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 24.3 m 62.08 118.92 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.55 0.794 . . . . 0.0 110.026 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.2 mt-10 53.36 84.86 0.05 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.431 1.082 . . . . 0.0 110.272 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -171.65 -149.5 6.62 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.506 1.129 . . . . 0.0 111.007 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . 57.06 61.72 2.48 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 0.784 . . . . 0.0 109.308 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -158.66 104.93 1.8 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.327 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 3.6 m -89.43 156.56 18.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.155 . . . . 0.0 110.397 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 1.2 ttm -103.01 138.38 39.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 110.983 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 11.7 pt -146.25 147.55 18.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 109.329 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -100.39 127.54 46.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.324 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 11.9 m -102.56 158.54 4.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 109.281 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 97.7 t -125.34 118.12 51.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.551 1.157 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 2.0 m -105.0 111.79 24.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.489 1.118 . . . . 0.0 108.326 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 7.8 m-80 -83.03 99.96 10.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.105 . . . . 0.0 109.273 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 15.0 p30 -82.49 -173.48 4.62 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.1 . . . . 0.0 109.291 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 24.0 mmm180 -104.5 12.19 33.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.432 1.082 . . . . 0.0 110.28 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 7.7 mt -80.98 -24.35 38.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 109.301 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 115.94 -32.3 5.7 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.449 1.093 . . . . 0.0 110.993 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.8 152.11 20.89 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 0.769 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 5.8 mtmt -90.3 163.65 14.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 109.29 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 90.8 t -128.98 119.4 49.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.32 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 51.7 mtp180 -103.21 121.47 42.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.115 . . . . 0.0 110.306 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . 0.402 HG13 ' N ' ' A' ' 44' ' ' LYS . 54.8 t -126.49 137.5 57.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.133 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . 0.402 ' N ' HG13 ' A' ' 43' ' ' VAL . 16.6 mttt -95.55 132.26 40.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.443 1.09 . . . . 0.0 109.304 -179.954 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.3 p -147.65 173.03 13.13 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 108.295 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 33.0 m120 -112.84 155.2 25.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.333 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 66.4 p -64.03 -24.06 67.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.143 . . . . 0.0 110.368 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -69.62 -27.49 65.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 15.7 m-20 -79.26 133.55 36.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 0.0 109.284 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 32.8 p -82.98 163.81 20.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 110.413 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 6.1 mm -46.73 -41.35 5.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -56.25 -59.96 9.78 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.51 1.131 . . . . 0.0 110.981 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 8.2 m-20 -55.27 -34.18 63.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 0.76 . . . . 0.0 109.262 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' LEU . . . . . 0.553 ' CD1' ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -65.18 -67.75 0.41 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . 0.553 ' N ' ' CD1' ' A' ' 54' ' ' LEU . 67.9 mttt -38.23 -45.94 1.02 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 109.34 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 45.7 mttt -47.95 -52.91 17.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.122 . . . . 0.0 109.328 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.435 ' N ' ' O ' ' A' ' 54' ' ' LEU . 12.0 mt -51.95 -61.02 2.52 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 109.257 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 68.2 mt -45.43 -62.84 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 109.314 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . 0.468 ' CB ' HD12 ' A' ' 69' ' ' ILE . . . -47.0 -32.52 3.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -76.18 -42.64 45.79 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 2.2 mm100 -67.0 -38.57 86.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 110.286 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 19.9 p -79.5 -65.18 1.03 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.131 . . . . 0.0 110.429 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 138.03 -13.08 3.6 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.463 1.102 . . . . 0.0 110.997 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 13.9 p -71.23 -141.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 0.77 . . . . 0.0 110.377 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 65' ' ' ARG . . . . . 0.407 ' HB3' ' ND2' ' A' ' 67' ' ' ASN . 3.6 mpp_? -132.05 146.98 52.41 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.512 1.132 . . . . 0.0 110.29 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 21.4 p-90 -64.02 -22.52 66.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 107.998 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . 0.407 ' ND2' ' HB3' ' A' ' 65' ' ' ARG . 11.6 p30 -85.31 -4.45 59.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.328 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -117.83 35.43 4.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 109.308 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . 0.468 HD12 ' CB ' ' A' ' 59' ' ' ALA . 91.6 mt -138.09 122.64 22.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 109.308 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.7 t -120.95 124.44 72.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . 0.461 HD23 ' CE ' ' A' ' 55' ' ' LYS . 3.3 mm? -106.55 114.53 28.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 109.305 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 10.1 mtpt -120.87 150.2 41.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.306 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.431 ' O ' ' N ' ' A' ' 75' ' ' TYR . 6.2 tptt -127.42 94.13 3.9 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.093 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 21.9 m95 65.51 -80.47 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . 0.431 ' N ' ' O ' ' A' ' 73' ' ' LYS . 38.9 t80 -125.55 -42.63 1.94 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 110.996 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 3.7 m -63.65 154.06 34.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 110.37 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.0 mt -118.03 128.47 75.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.122 . . . . 0.0 109.316 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 7.0 m-30 -75.2 110.95 9.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.979 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 21.1 mmtm -66.45 -179.39 0.81 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 109.285 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -97.68 -30.19 12.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 109.35 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 52.2 p-80 -80.09 -10.75 59.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 0.0 109.631 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . . . . . . . . . 41.2 t -101.45 104.0 15.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 12.0 p -75.93 -164.66 0.38 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 110.015 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 84' ' ' LEU . . . . . 0.459 HD13 ' CD1' ' A' ' 89' ' ' ILE . 0.2 OUTLIER -81.66 -35.68 29.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -60.64 -16.52 45.36 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.506 1.129 . . . . 0.0 111.02 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 20.2 m-20 -93.19 -28.76 16.09 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 0.786 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 87' ' ' TYR . . . . . . . . . . . . . 2.4 m-85 -97.59 -4.71 37.1 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.555 1.16 . . . . 0.0 111.001 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . 0.432 ' N ' ' O ' ' A' ' 84' ' ' LEU . 44.8 mt-10 54.02 28.07 8.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 110.301 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.459 ' CD1' HD13 ' A' ' 84' ' ' LEU . 18.8 mt -43.1 153.57 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 109.284 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 35.4 m-70 -109.97 142.91 40.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.609 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 91' ' ' ASP . . . . . 0.403 ' CG ' ' O ' ' A' ' 91' ' ' ASP . 7.5 p-10 -61.81 106.52 0.7 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 114.37 15.18 8.43 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.534 1.147 . . . . 0.0 110.997 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 93' ' ' MET . . . . . 0.404 ' SD ' ' CD1' ' A' ' 95' ' ' LEU . 3.6 ttt -67.95 155.84 38.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 0.794 . . . . 0.0 111.02 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -126.7 113.92 17.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 95' ' ' LEU . . . . . 0.491 ' N ' ' CD2' ' A' ' 95' ' ' LEU . 0.0 OUTLIER -108.4 -179.98 4.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 0.0 109.336 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . 0.563 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 5.8 mm-40 -96.61 111.34 23.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.28 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 97' ' ' LEU . . . . . . . . . . . . . 7.1 tp -91.62 125.32 36.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 98' ' ' TYR . . . . . 0.563 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 21.9 m-85 -139.7 140.81 36.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 111.021 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 69.9 m-85 -103.62 135.77 44.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 110.995 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 15.9 mm-40 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.135 . . . . 0.0 110.26 -179.974 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.518 0.199 . . . . 0.0 110.981 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.4 tttt -148.27 145.84 28.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -106.37 121.83 6.81 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.533 1.146 . . . . 0.0 111.0 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -128.12 109.7 11.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 0.786 . . . . 0.0 109.992 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 60.5 p -76.16 100.41 5.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.99 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 2.6 m170 -114.83 134.32 55.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.588 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 96.3 m-70 -90.34 152.97 20.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.564 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 2.1 t-80 -82.29 114.04 20.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.091 . . . . 0.0 109.591 -180.0 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 1.8 m170 66.42 170.01 0.23 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.522 1.139 . . . . 0.0 109.573 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -160.67 133.48 6.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.636 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -45.24 133.51 6.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.123 . . . . 0.0 109.588 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -169.52 159.22 8.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.987 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -89.84 104.83 17.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.558 1.161 . . . . 0.0 109.985 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -128.98 165.5 21.75 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.516 1.135 . . . . 0.0 111.002 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -160.95 91.72 0.89 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 0.792 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.2 m -92.73 91.23 7.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 110.007 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 1.7 tp -119.59 -64.9 1.21 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.314 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 10.1 p -47.53 105.22 0.47 Allowed Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.496 1.123 . . . . 0.0 109.294 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 121.02 6.3 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.476 1.777 . . . . 0.0 110.946 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -125.06 142.59 51.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 110.319 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 166.41 162.53 18.13 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.478 1.111 . . . . 0.0 111.013 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' SER . . . . . 0.436 ' O ' ' N ' ' A' ' 24' ' ' GLY . 97.0 p -132.78 153.01 51.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 0.782 . . . . 0.0 109.998 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 26.7 mt-10 60.81 -82.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 110.311 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . 0.436 ' N ' ' O ' ' A' ' 22' ' ' SER . . . -141.47 -114.3 1.07 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.495 1.122 . . . . 0.0 110.996 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.44 121.54 45.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.565 0.803 . . . . 0.0 109.254 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -132.34 48.05 2.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.443 1.09 . . . . 0.0 109.315 179.94 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -69.88 153.61 43.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 110.409 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' MET . . . . . 0.473 ' CE ' ' HB2' ' A' ' 44' ' ' LYS . 0.0 OUTLIER -89.17 133.68 34.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 111.042 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 5.2 pt -143.72 136.1 23.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 109.276 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -100.42 128.61 46.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.451 ' CG2' HD21 ' A' ' 54' ' ' LEU . 7.4 m -98.96 157.21 3.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.467 HG11 ' CD ' ' A' ' 40' ' ' LYS . 80.7 t -125.93 112.49 30.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.319 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 1.8 m -95.3 122.22 37.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 108.274 -179.933 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 32.0 m-80 -105.65 101.26 10.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.582 1.176 . . . . 0.0 109.317 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . 0.427 ' OD1' ' N ' ' A' ' 38' ' ' GLY . 2.5 p-10 -74.47 -172.87 1.59 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.445 1.09 . . . . 0.0 109.339 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.06 -44.55 97.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 110.315 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.456 ' CD2' ' N ' ' A' ' 37' ' ' LEU . 0.3 OUTLIER -62.22 -15.57 47.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 109.297 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' GLY . . . . . 0.427 ' N ' ' OD1' ' A' ' 35' ' ' ASP . . . 87.33 -12.44 62.72 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.469 1.106 . . . . 0.0 110.979 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 2.3 pttt -48.68 135.77 14.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.539 0.788 . . . . 0.0 109.319 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . 0.467 ' CD ' HG11 ' A' ' 32' ' ' VAL . 26.5 mtmt -90.12 136.47 33.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.333 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 75.7 t -126.6 99.37 5.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.5 mtp85 -85.05 125.81 33.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.277 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 77.0 t -127.76 142.44 43.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.345 179.944 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . 0.473 ' HB2' ' CE ' ' A' ' 28' ' ' MET . 0.0 OUTLIER -90.52 131.22 36.38 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.254 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.3 p -152.62 173.13 15.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.098 . . . . 0.0 108.289 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . 0.417 ' ND2' ' HG2' ' A' ' 28' ' ' MET . 7.0 m120 -119.84 168.22 11.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 109.309 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 43.9 p -78.87 -15.25 58.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 110.388 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -72.85 -27.22 61.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.29 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' ASP . . . . . 0.445 ' OD1' ' N ' ' A' ' 50' ' ' THR . 0.0 OUTLIER -82.29 172.59 12.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.287 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' THR . . . . . 0.445 ' N ' ' OD1' ' A' ' 49' ' ' ASP . 25.2 p -125.45 165.44 18.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.441 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' ILE . . . . . 0.464 ' CG2' ' HE3' ' A' ' 55' ' ' LYS . 42.7 mm -40.02 -42.24 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -56.49 -69.73 1.19 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.477 1.11 . . . . 0.0 111.018 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 73.3 m-20 -50.06 -34.41 21.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 0.755 . . . . 0.0 109.327 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' LEU . . . . . 0.571 ' CD1' ' N ' ' A' ' 55' ' ' LYS . 0.7 OUTLIER -65.38 -67.06 0.47 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 109.273 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . 0.571 ' N ' ' CD1' ' A' ' 54' ' ' LEU . 63.0 mttt -37.71 -45.11 0.77 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 8.2 mttt -49.26 -55.36 12.92 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 109.294 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.449 ' O ' ' N ' ' A' ' 60' ' ' ALA . 15.7 mt -48.53 -65.17 0.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . 0.422 ' CD1' HD11 ' A' ' 54' ' ' LEU . 8.1 mt -44.56 -58.72 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 109.319 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . 0.445 ' CB ' ' CD1' ' A' ' 69' ' ' ILE . . . -51.98 -30.98 27.28 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.287 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -75.96 -38.25 57.74 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -73.58 -53.62 10.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 110.291 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 24.6 p -60.9 -54.87 39.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.15 . . . . 0.0 110.414 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 126.67 -8.53 7.31 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.478 1.111 . . . . 0.0 110.997 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 43.6 p -72.96 -145.42 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 0.752 . . . . 0.0 110.415 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -131.01 145.23 51.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 110.302 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 17.5 p-90 -65.02 -16.67 63.7 Favored 'General case' 0 C--N 1.324 -0.503 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 30.6 p30 -97.01 9.29 42.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.45 1.094 . . . . 0.0 109.293 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 2.4 mtmm -134.92 37.61 3.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . 0.445 ' CD1' ' CB ' ' A' ' 59' ' ' ALA . 98.7 mt -138.38 117.97 14.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 109.258 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 6.5 t -112.55 110.63 32.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 27.0 mt -95.98 114.7 26.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.355 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 20.0 mttt -123.56 152.47 41.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.464 ' HB2' ' CE2' ' A' ' 78' ' ' PHE . 1.3 tptp -126.15 100.12 6.18 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 29.7 m95 63.62 -82.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 108.035 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . 0.435 ' N ' ' O ' ' A' ' 73' ' ' LYS . 1.2 t80 -141.38 31.76 1.7 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 110.995 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 1.5 m -121.8 147.68 45.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.444 1.09 . . . . 0.0 110.406 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.5 mt -107.16 122.11 60.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 78' ' ' PHE . . . . . 0.464 ' CE2' ' HB2' ' A' ' 73' ' ' LYS . 8.8 m-85 -84.78 113.73 21.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 110.983 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 79' ' ' LYS . . . . . 0.555 ' HB3' ' CE1' ' A' ' 81' ' ' HIS . 23.0 mmtt -79.97 155.7 27.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -82.07 -24.91 34.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . 0.555 ' CE1' ' HB3' ' A' ' 79' ' ' LYS . 6.3 p-80 -74.91 -17.15 60.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.601 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.558 ' CG1' ' CE2' ' A' ' 87' ' ' TYR . 17.9 t -97.29 130.41 45.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.15 . . . . 0.0 109.259 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -80.33 168.26 19.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.984 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 84' ' ' LEU . . . . . 0.412 ' CB ' HD11 ' A' ' 89' ' ' ILE . 2.7 mp -68.24 -42.93 78.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.301 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -60.99 -19.93 57.21 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.484 1.115 . . . . 0.0 111.021 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -81.24 -44.78 17.26 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.514 0.773 . . . . 0.0 109.325 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 87' ' ' TYR . . . . . 0.558 ' CE2' ' CG1' ' A' ' 82' ' ' VAL . 5.4 m-85 -76.09 -3.25 34.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.946 -179.95 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 64.6 44.64 3.85 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 110.249 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.412 HD11 ' CB ' ' A' ' 84' ' ' LEU . 89.5 mt -77.54 126.26 37.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.434 1.084 . . . . 0.0 109.334 179.946 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 64.8 m-70 -102.85 152.21 21.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 109.592 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 4.7 t0 -59.57 111.09 1.28 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 109.33 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 123.65 -22.56 6.89 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.531 1.144 . . . . 0.0 111.039 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -38.29 144.91 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 0.794 . . . . 0.0 111.002 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 3.6 m-80 -119.58 105.37 11.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.27 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 95' ' ' LEU . . . . . 0.402 ' N ' ' CD1' ' A' ' 95' ' ' LEU . 0.1 OUTLIER -97.39 139.64 33.03 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 0.0 109.259 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . 0.561 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 60.6 mt-10 -62.73 114.45 3.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.483 1.114 . . . . 0.0 110.308 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 97' ' ' LEU . . . . . . . . . . . . . 7.8 tp -88.07 128.16 35.41 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.533 1.146 . . . . 0.0 109.31 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 98' ' ' TYR . . . . . 0.561 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 18.9 m-85 -145.24 142.83 29.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 111.03 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 30.4 m-85 -105.02 135.52 46.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 111.015 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 3.4 mp0 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 0.0 110.331 179.958 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.487 0.184 . . . . 0.0 111.012 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -142.75 161.93 36.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.494 1.121 . . . . 0.0 109.341 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 119.89 127.92 3.62 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.512 1.133 . . . . 0.0 111.021 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 96.3 p -127.35 99.59 5.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 0.794 . . . . 0.0 110.012 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -159.48 103.8 1.6 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 110.024 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -162.12 156.01 21.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 109.628 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 2.9 p80 -118.71 121.66 40.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.52 1.137 . . . . 0.0 109.573 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . 0.58 ' CE1' ' OE1' ' A' ' 30' ' ' GLU . 15.1 p80 -123.47 93.1 3.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 109.587 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 9.6 t-80 -149.14 -50.75 0.15 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 0.0 109.583 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 63.6 m170 59.69 101.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.623 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 26.9 p80 -73.88 142.34 46.03 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 0.0 109.613 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 89.4 p -155.36 112.78 3.33 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 110.011 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -46.91 152.32 0.52 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 110.025 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 108.66 122.86 4.72 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.554 1.159 . . . . 0.0 110.999 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -120.56 142.06 49.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 0.775 . . . . 0.0 109.303 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 62.34 109.59 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 110.019 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -97.48 126.87 43.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.102 . . . . 0.0 109.337 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 14.0 p -58.69 110.31 2.52 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 109.298 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 148.27 34.83 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.492 1.785 . . . . 0.0 110.978 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -86.44 -66.5 0.9 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.267 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -156.58 -157.68 8.47 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.501 1.125 . . . . 0.0 110.983 -179.942 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 3.8 m -50.89 -62.93 1.31 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 0.776 . . . . 0.0 110.031 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -101.64 157.17 17.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.265 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 142.18 158.75 7.66 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.544 1.152 . . . . 0.0 111.017 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . 64.32 166.26 0.15 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 0.762 . . . . 0.0 109.26 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -163.24 61.03 0.18 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.308 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -82.32 153.48 25.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 110.396 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -94.44 132.42 39.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 111.031 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 3.1 pt -145.74 135.32 17.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.504 1.127 . . . . 0.0 109.298 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.58 ' OE1' ' CE1' ' A' ' 8' ' ' HIS . 1.9 tt0 -88.67 135.24 33.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 110.28 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 13.9 m -110.63 157.67 11.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 109.338 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.7 t -123.99 117.52 51.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 109.318 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.463 ' HB3' ' CD1' ' A' ' 97' ' ' LEU . 59.2 m -108.46 103.35 12.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 108.341 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 20.3 m-80 -75.81 99.7 4.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.349 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . 0.488 ' CB ' ' CD2' ' A' ' 97' ' ' LEU . 10.9 p-10 -104.03 -179.47 3.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 0.0 109.287 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -99.62 54.15 0.94 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 110.319 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.481 ' CD1' ' OD2' ' A' ' 35' ' ' ASP . 14.8 mt -114.33 -11.43 12.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.569 1.168 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 112.42 -42.24 2.01 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.477 1.111 . . . . 0.0 110.966 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -118.6 158.76 24.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 0.784 . . . . 0.0 109.315 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.8 mtmp? -76.54 164.35 26.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.287 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 77.7 t -119.51 98.4 6.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 109.288 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 53.7 mtt-85 -93.69 108.35 20.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 110.309 179.944 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . 0.414 HG11 ' N ' ' A' ' 44' ' ' LYS . 71.0 t -115.63 143.62 25.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . 0.414 ' N ' HG11 ' A' ' 43' ' ' VAL . 1.5 mttt -90.08 132.29 35.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.314 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.6 p -151.16 173.49 14.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 108.294 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 28.9 m-80 -120.19 163.04 18.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.114 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 18.3 p -69.63 -19.53 63.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.394 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 34.2 t70 -71.95 -27.54 62.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 31.5 m-20 -84.3 138.69 32.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 17.2 p -89.17 164.82 14.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 0.0 110.383 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' ILE . . . . . 0.465 ' CG2' ' HE3' ' A' ' 55' ' ' LYS . 10.0 mm -46.01 -44.07 5.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.297 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -52.88 -60.14 8.41 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.541 1.15 . . . . 0.0 110.979 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 22.8 m-20 -55.9 -39.03 71.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.464 0.743 . . . . 0.0 109.308 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' LEU . . . . . 0.565 ' CD1' ' N ' ' A' ' 55' ' ' LYS . 0.8 OUTLIER -62.21 -67.33 0.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.266 -179.963 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . 0.565 ' N ' ' CD1' ' A' ' 54' ' ' LEU . 72.0 mttt -38.88 -48.02 1.5 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 109.318 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 46.0 mttt -46.38 -54.71 8.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.456 ' O ' ' N ' ' A' ' 60' ' ' ALA . 13.7 mt -50.42 -59.78 3.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 109.331 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . 0.467 HD13 ' CD1' ' A' ' 54' ' ' LEU . 42.5 mt -43.3 -66.3 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.278 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -46.71 -28.44 1.5 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.126 . . . . 0.0 109.315 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -78.97 -40.58 31.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.288 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . 0.442 ' N ' ' O ' ' A' ' 58' ' ' ILE . 1.2 mm100 -72.5 -42.81 64.43 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 110.295 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 79.6 p -80.12 -49.86 11.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 110.377 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 120.62 1.69 11.95 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.458 1.098 . . . . 0.0 110.978 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 13.5 p -81.22 -169.87 2.47 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 0.779 . . . . 0.0 110.431 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -101.59 133.87 45.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 110.242 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 20.1 p-90 -58.38 -19.2 33.79 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 108.018 -1.104 . . . . 0.0 108.018 179.926 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 14.2 p30 -97.95 14.07 28.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.153 . . . . 0.0 109.269 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 15.8 mttt -132.6 29.73 4.17 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.461 1.101 . . . . 0.0 109.33 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 43.2 mt -132.57 109.44 14.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.293 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 15.1 t -105.14 115.6 47.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.117 . . . . 0.0 109.28 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 13.8 mt -102.37 114.17 28.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 109.3 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.9 mttt -123.85 165.59 17.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.447 ' O ' ' N ' ' A' ' 75' ' ' TYR . 5.5 tptp -135.03 99.04 4.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.293 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 29.0 m95 65.07 -80.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 107.986 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . 0.447 ' N ' ' O ' ' A' ' 73' ' ' LYS . 0.1 OUTLIER -143.54 31.36 1.33 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 111.004 179.975 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 53.7 m -123.19 140.32 53.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 110.446 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.7 mp -100.21 126.91 53.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 6.6 m-30 -92.68 105.01 17.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 110.997 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 15.9 mmtt -57.92 165.6 1.76 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.341 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -88.32 -19.6 26.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.8 p80 -86.99 -12.94 45.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.621 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.489 HG13 ' CZ ' ' A' ' 87' ' ' TYR . 47.6 t -95.6 124.94 48.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 2.6 p -93.47 -178.5 4.74 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 110.022 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 84' ' ' LEU . . . . . 0.459 HD13 ' CD1' ' A' ' 89' ' ' ILE . 0.4 OUTLIER -68.16 -39.01 82.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 109.277 -179.995 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -58.24 -25.85 57.96 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.525 1.14 . . . . 0.0 110.992 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . 0.433 ' CB ' HG12 ' A' ' 82' ' ' VAL . 1.0 OUTLIER -73.99 -43.58 57.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 0.745 . . . . 0.0 109.289 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 87' ' ' TYR . . . . . 0.489 ' CZ ' HG13 ' A' ' 82' ' ' VAL . 20.4 m-85 -88.08 -0.75 57.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.987 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 49.42 43.35 23.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.459 ' CD1' HD13 ' A' ' 84' ' ' LEU . 21.7 mt -61.8 167.05 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.342 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . 0.452 ' N ' ' CG2' ' A' ' 89' ' ' ILE . 60.2 m-70 -120.85 146.9 46.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.643 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 91' ' ' ASP . . . . . 0.4 ' OD1' ' O ' ' A' ' 91' ' ' ASP . 28.6 p-10 -59.01 109.85 0.92 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.272 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 114.22 22.41 5.22 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.534 1.146 . . . . 0.0 111.004 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 93' ' ' MET . . . . . 0.407 ' HG3' ' N ' ' A' ' 94' ' ' ASN . 1.3 tpt -75.85 153.07 37.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 0.791 . . . . 0.0 110.978 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 94' ' ' ASN . . . . . 0.407 ' N ' ' HG3' ' A' ' 93' ' ' MET . 3.7 m-80 -122.26 105.29 10.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 95' ' ' LEU . . . . . 0.462 ' CD2' ' N ' ' A' ' 95' ' ' LEU . 0.8 OUTLIER -97.62 155.5 16.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.276 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . 0.505 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 4.5 mm-40 -77.74 114.45 16.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 110.284 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 97' ' ' LEU . . . . . 0.584 ' O ' ' CD1' ' A' ' 98' ' ' TYR . 9.0 tt -89.69 134.86 33.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.434 1.084 . . . . 0.0 109.294 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 98' ' ' TYR . . . . . 0.584 ' CD1' ' O ' ' A' ' 97' ' ' LEU . 21.2 m-85 -150.59 132.03 14.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 111.025 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 99' ' ' TYR . . . . . 0.493 ' CZ ' HD22 ' A' ' 97' ' ' LEU . 24.5 m-85 -96.87 142.41 28.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 110.991 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 15.5 mm100 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.286 179.997 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 CA-C-O 120.488 0.185 . . . . 0.0 111.026 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.2 mtmt 71.69 -69.76 0.18 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 109.292 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 123.11 -169.08 15.32 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.497 1.123 . . . . 0.0 111.003 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 39.9 t -179.86 125.95 0.08 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 0.772 . . . . 0.0 110.007 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 4.0 m -78.33 89.33 4.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.454 1.096 . . . . 0.0 109.96 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 1.7 p-80 -77.81 141.13 39.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.623 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 16.7 t-80 -171.84 -62.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.592 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 1.1 m-70 58.16 90.84 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 109.567 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -131.82 104.75 7.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 109.63 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -161.83 -61.94 0.05 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.453 1.096 . . . . 0.0 109.604 -179.938 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 1.1 t-80 74.41 -63.01 0.44 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 0.0 109.597 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.2 t 65.88 99.47 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.978 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 29.1 t -135.17 127.04 29.42 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.505 1.128 . . . . 0.0 109.988 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 90.9 117.12 1.97 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.497 1.123 . . . . 0.0 110.981 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -173.24 118.87 0.31 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.496 0.762 . . . . 0.0 109.27 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 33.1 t -176.31 82.3 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 110.04 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -162.01 151.62 16.26 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.333 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 8.1 p -126.15 120.6 23.82 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.476 1.11 . . . . 0.0 109.299 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 -53.18 0.1 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.447 1.762 . . . . 0.0 111.032 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 61.27 107.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 110.301 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -174.77 -71.45 0.05 OUTLIER Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.513 1.133 . . . . 0.0 110.989 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.27 131.46 37.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 0.754 . . . . 0.0 110.01 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -47.88 164.08 0.05 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 110.279 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -104.39 -72.33 0.88 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.507 1.129 . . . . 0.0 111.006 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . 47.38 49.61 15.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 0.748 . . . . 0.0 109.278 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -152.37 100.03 2.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.3 m -95.99 155.15 16.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 0.0 110.373 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -99.16 128.41 45.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 110.995 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 9.2 pt -140.68 141.13 32.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.448 ' O ' ' N ' ' A' ' 92' ' ' GLY . 0.8 OUTLIER -103.85 129.29 51.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 110.268 -179.967 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.459 ' CG2' HD12 ' A' ' 54' ' ' LEU . 16.0 m -105.91 162.98 4.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 109.302 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 88.5 t -120.79 137.09 55.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.426 ' HB3' ' CD1' ' A' ' 97' ' ' LEU . 18.8 m -114.28 101.87 9.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 108.294 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . 0.438 ' ND2' ' OD1' ' A' ' 94' ' ' ASN . 23.7 m-20 -87.73 99.24 11.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . 0.469 ' HB2' ' CD2' ' A' ' 97' ' ' LEU . 1.1 p-10 -90.78 177.6 6.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 2.0 mmm180 -51.13 -41.72 60.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 0.0 110.267 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 18.0 mt -61.16 -16.43 44.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.314 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 79.75 -5.48 61.4 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.532 1.145 . . . . 0.0 110.993 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -63.08 131.19 47.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 0.758 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 15.5 mtmt -91.07 107.24 19.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 109.311 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 85.9 t -92.19 98.0 7.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.316 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.7 113.84 22.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.315 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 73.7 t -118.95 141.92 36.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.19 129.78 34.74 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.5 p -148.78 173.07 13.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.108 . . . . 0.0 108.364 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 18.1 m-80 -125.41 162.43 24.85 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.515 1.134 . . . . 0.0 109.325 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 23.4 p -67.36 -16.0 64.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 110.376 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . 0.405 ' CG ' ' OD1' ' A' ' 49' ' ' ASP . 1.0 OUTLIER -74.72 -28.22 60.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.556 1.16 . . . . 0.0 109.319 -179.985 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' ASP . . . . . 0.405 ' OD1' ' CG ' ' A' ' 48' ' ' ASP . 0.5 OUTLIER -84.22 143.53 29.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 109.279 179.979 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 51' ' ' ILE . 43.0 p -96.12 157.55 15.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 110.34 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' ILE . . . . . 0.403 ' C ' ' O ' ' A' ' 50' ' ' THR . 10.1 mm -39.74 -44.61 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -51.38 -55.14 20.92 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.468 1.105 . . . . 0.0 110.963 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 43.3 m-20 -58.15 -39.07 77.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 0.76 . . . . 0.0 109.329 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' LEU . . . . . 0.459 HD12 ' CG2' ' A' ' 31' ' ' VAL . 64.3 tp -58.9 -53.48 57.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.345 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 82.6 mttt -49.43 -46.72 48.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.449 ' HG2' ' CB ' ' A' ' 66' ' ' TRP . 40.8 mttt -52.2 -58.15 7.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.328 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.453 ' O ' ' N ' ' A' ' 60' ' ' ALA . 45.8 mt -49.54 -58.62 4.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.165 . . . . 0.0 109.275 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 23.3 mt -43.76 -59.99 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . 0.456 ' CB ' HD12 ' A' ' 69' ' ' ILE . . . -52.89 -31.48 40.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -73.88 -42.43 60.74 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -70.87 -48.93 51.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.563 1.164 . . . . 0.0 110.317 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 24.2 p -69.25 -59.64 2.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.42 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 133.21 -18.25 4.46 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.509 1.13 . . . . 0.0 110.971 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 45.3 p -62.03 -144.78 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 0.734 . . . . 0.0 110.407 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.08 144.02 51.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.557 1.16 . . . . 0.0 110.314 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 66' ' ' TRP . . . . . 0.449 ' CB ' ' HG2' ' A' ' 56' ' ' LYS . 21.7 p-90 -61.54 -20.91 63.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.562 1.164 . . . . 0.0 108.035 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.2 p-10 -99.4 20.71 13.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -138.14 27.85 2.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.55 1.156 . . . . 0.0 109.262 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . 0.456 HD12 ' CB ' ' A' ' 59' ' ' ALA . 36.5 mt -133.39 117.86 29.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 109.32 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 70' ' ' VAL . . . . . 0.42 ' CG2' ' NE2' ' A' ' 100' ' ' GLN . 11.0 t -114.97 123.78 70.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.308 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . 0.412 ' CD2' HG23 ' A' ' 69' ' ' ILE . 2.7 mm? -108.44 113.72 27.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 39.4 mttt -120.65 155.33 34.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 109.314 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.472 ' O ' ' N ' ' A' ' 75' ' ' TYR . 3.4 tptp -129.11 99.75 5.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 109.349 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 16.0 m95 66.09 -76.0 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . 0.472 ' N ' ' O ' ' A' ' 73' ' ' LYS . 1.0 OUTLIER -134.01 -43.3 0.8 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 111.009 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 4.7 m -62.91 145.0 56.2 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.433 1.083 . . . . 0.0 110.419 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.6 mp -106.13 147.29 11.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 109.308 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 78' ' ' PHE . . . . . 0.569 ' CE2' HD23 ' A' ' 95' ' ' LEU . 6.1 m-30 -98.73 112.23 24.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 111.001 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 79' ' ' LYS . . . . . 0.43 ' HB2' ' CG2' ' A' ' 82' ' ' VAL . 0.0 OUTLIER -57.76 -179.85 0.05 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -88.56 -36.97 16.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.4 p-80 -93.52 55.49 2.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.425 1.078 . . . . 0.0 109.571 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.57 HG12 ' CE2' ' A' ' 87' ' ' TYR . 93.5 t -128.52 118.31 47.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.333 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 61.7 p -83.47 151.22 25.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.121 . . . . 0.0 110.018 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 84' ' ' LEU . . . . . 0.477 HD13 ' CD1' ' A' ' 89' ' ' ILE . 2.7 mm? -59.4 -24.56 63.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -80.81 -13.55 81.17 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.5 1.125 . . . . 0.0 110.97 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 86.1 m-20 -80.29 -49.19 11.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 0.769 . . . . 0.0 109.29 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 87' ' ' TYR . . . . . 0.57 ' CE2' HG12 ' A' ' 82' ' ' VAL . 1.9 m-85 -84.78 -3.34 58.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 111.034 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 6.9 mm-40 65.21 23.57 12.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 110.308 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.477 ' CD1' HD13 ' A' ' 84' ' ' LEU . 79.9 mt -50.54 149.51 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.544 1.153 . . . . 0.0 109.291 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 31.8 m-70 -111.4 154.9 23.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 109.592 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -68.02 102.09 1.24 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 92' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 114.79 21.0 5.53 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.531 1.144 . . . . 0.0 110.969 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 2.1 ttt -78.84 129.87 35.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 0.79 . . . . 0.0 111.001 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 94' ' ' ASN . . . . . 0.438 ' OD1' ' ND2' ' A' ' 34' ' ' ASN . 7.3 m-80 -86.15 132.95 33.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.145 . . . . 0.0 109.294 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 95' ' ' LEU . . . . . 0.569 HD23 ' CE2' ' A' ' 78' ' ' PHE . 11.7 mt -129.94 159.38 36.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.285 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . 0.571 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 4.4 mp0 -81.84 110.81 17.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.27 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 97' ' ' LEU . . . . . 0.518 HD22 ' CZ ' ' A' ' 99' ' ' TYR . 4.6 tt -88.4 131.63 34.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.278 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 98' ' ' TYR . . . . . 0.571 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 23.3 m-85 -144.93 145.98 31.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.142 . . . . 0.0 111.006 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 99' ' ' TYR . . . . . 0.518 ' CZ ' HD22 ' A' ' 97' ' ' LEU . 54.9 m-85 -108.73 135.65 49.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 111.023 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 100' ' ' GLN . . . . . 0.483 ' NE2' ' N ' ' A' ' 100' ' ' GLN . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 110.318 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.8 mtt . . . . . 0 N--CA 1.453 -0.287 0 CA-C-O 120.543 0.211 . . . . 0.0 111.018 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -111.88 167.33 10.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 109.281 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 145.3 93.54 0.15 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.481 1.113 . . . . 0.0 110.999 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 64.6 p -126.8 126.2 42.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.539 0.788 . . . . 0.0 109.999 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -58.74 155.94 11.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 0.0 109.998 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -116.73 133.97 55.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.564 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -138.37 87.16 2.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 109.634 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 2.7 m170 -122.7 127.18 48.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.106 . . . . 0.0 109.598 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -153.02 81.28 1.21 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.57 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -107.9 98.14 7.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 109.606 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -157.06 98.93 1.78 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 109.574 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.8 p -173.01 -50.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 110.015 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 23.0 t -178.42 105.88 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.145 . . . . 0.0 110.014 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -179.5 -178.69 48.53 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.455 1.097 . . . . 0.0 110.954 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -173.64 146.93 1.35 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 0.764 . . . . 0.0 109.286 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -171.63 118.11 0.43 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 110.026 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -154.05 111.57 3.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 3.3 m -142.43 85.6 10.43 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 109.331 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 148.06 34.91 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.475 1.776 . . . . 0.0 110.993 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 176.89 155.48 0.26 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.501 1.126 . . . . 0.0 110.308 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 138.9 127.67 2.5 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 92.3 p -171.78 96.47 0.17 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 0.735 . . . . 0.0 109.991 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -176.0 171.29 2.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 110.3 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -89.36 -155.66 30.81 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.52 1.137 . . . . 0.0 110.962 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . 67.42 120.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 0.771 . . . . 0.0 109.249 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . 52.64 66.95 1.07 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.4 m -72.92 153.28 41.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.525 1.141 . . . . 0.0 110.39 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 1.5 ttm -106.31 135.62 47.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.106 . . . . 0.0 110.984 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 6.2 pt -142.73 143.28 25.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 109.357 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -94.73 125.37 39.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 110.307 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 17.4 m -100.13 167.13 2.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.339 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 61.4 t -130.84 99.16 3.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.267 -179.949 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.466 ' HB3' ' CD2' ' A' ' 97' ' ' LEU . 1.8 m -78.41 105.62 9.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 0.0 108.33 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 16.7 m-80 -76.56 105.22 7.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.262 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -97.44 160.85 14.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.362 179.936 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.01 35.55 0.79 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 110.332 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 27.8 mt -103.81 -25.76 12.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.328 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 126.08 -42.88 1.43 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.476 1.11 . . . . 0.0 111.048 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -103.85 152.18 22.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 0.766 . . . . 0.0 109.344 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -85.93 167.49 15.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 1.094 . . . . 0.0 109.311 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 73.6 t -131.94 98.2 3.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.313 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 7.5 mtp180 -80.37 136.53 36.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.292 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 97.3 t -131.58 152.58 37.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 17.4 mtmt -96.85 128.05 43.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.317 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.5 p -152.7 173.22 15.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.495 1.122 . . . . 0.0 108.337 -179.95 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 23.5 m-80 -124.55 163.24 22.32 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 71.1 p -67.3 -25.12 65.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.49 1.119 . . . . 0.0 110.4 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -69.44 -27.52 65.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 11.1 m-20 -83.04 133.68 35.07 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.095 . . . . 0.0 109.305 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 17.0 p -83.85 166.08 18.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.157 . . . . 0.0 110.397 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 5.5 mm -49.33 -47.25 19.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 109.34 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -49.67 -45.23 38.82 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.436 1.085 . . . . 0.0 110.981 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -69.27 -38.15 78.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 0.775 . . . . 0.0 109.274 -179.922 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' LEU . . . . . . . . . . . . . 32.1 tp -64.27 -46.54 83.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 60.0 mttt -55.81 -40.85 73.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.456 1.097 . . . . 0.0 109.292 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 67.2 mttt -55.05 -56.9 14.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.425 ' O ' ' N ' ' A' ' 61' ' ' GLN . 23.3 mt -50.8 -54.79 20.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 109.332 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 21.1 mt -46.8 -61.77 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.155 . . . . 0.0 109.266 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . 0.433 ' O ' ' N ' ' A' ' 63' ' ' GLY . . . -53.35 -29.54 34.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.352 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -74.63 -37.75 62.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.127 . . . . 0.0 109.295 179.945 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . 0.425 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.0 OUTLIER -76.66 -49.24 16.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 110.288 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 19.1 p -75.35 -33.43 61.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.512 1.133 . . . . 0.0 110.412 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 59' ' ' ALA . . . 108.99 -23.0 24.47 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.514 1.134 . . . . 0.0 110.989 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 16.2 p -55.06 -171.63 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.558 0.799 . . . . 0.0 110.4 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 65' ' ' ARG . . . . . 0.427 ' O ' ' N ' ' A' ' 68' ' ' LYS . 22.2 mtm180 -103.88 136.49 43.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 110.323 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 20.4 p-90 -57.12 -21.21 30.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 108.031 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 2.1 p-10 -96.35 19.2 12.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.301 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 68' ' ' LYS . . . . . 0.427 ' N ' ' O ' ' A' ' 65' ' ' ARG . 0.0 OUTLIER -141.16 36.36 1.72 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.108 . . . . 0.0 109.284 -179.962 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . 0.432 ' CD1' ' CB ' ' A' ' 59' ' ' ALA . 69.1 mt -134.39 130.06 53.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.561 1.163 . . . . 0.0 109.249 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.3 t -126.2 119.79 55.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.446 1.091 . . . . 0.0 109.309 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -98.15 114.81 27.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.293 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.408 ' O ' ' N ' ' A' ' 96' ' ' GLU . 4.5 mttm -123.37 148.34 46.16 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 109.267 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.443 ' O ' ' N ' ' A' ' 75' ' ' TYR . 7.0 tptt -124.29 99.74 6.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.336 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 19.6 m95 65.06 -79.96 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 108.019 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . 0.443 ' N ' ' O ' ' A' ' 73' ' ' LYS . 6.0 p90 -144.69 33.76 1.15 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.44 1.087 . . . . 0.0 110.999 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.5 m -122.96 153.62 39.5 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.547 1.154 . . . . 0.0 110.42 179.947 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.7 mt -110.85 137.31 43.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 109.302 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 78' ' ' PHE . . . . . 0.553 ' CE2' HD23 ' A' ' 95' ' ' LEU . 3.3 m-85 -106.5 114.12 28.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 111.037 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 2.8 mmtt -67.79 178.53 1.69 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 109.293 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -96.64 -31.13 12.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 0.0 109.25 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 8.4 p80 -76.62 -2.51 32.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.625 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.451 HG13 ' CB ' ' A' ' 86' ' ' ASP . 59.7 t -108.59 122.11 62.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.331 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 90.9 p -95.43 -173.1 2.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.971 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 84' ' ' LEU . . . . . 0.463 HD12 ' CD1' ' A' ' 89' ' ' ILE . 0.4 OUTLIER -71.71 -34.84 69.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.108 . . . . 0.0 109.296 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -63.88 -28.03 72.1 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.47 1.106 . . . . 0.0 111.021 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . 0.451 ' CB ' HG13 ' A' ' 82' ' ' VAL . 59.4 m-20 -74.99 -54.36 7.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 0.742 . . . . 0.0 109.292 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 87' ' ' TYR . . . . . . . . . . . . . 7.3 m-85 -74.38 -1.51 21.29 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 1.147 . . . . 0.0 110.974 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 47.2 mt-10 47.25 65.12 1.33 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 110.303 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.463 ' CD1' HD12 ' A' ' 84' ' ' LEU . 8.3 mt -87.88 167.38 1.74 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 109.293 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . 0.42 ' N ' ' CG2' ' A' ' 89' ' ' ILE . 57.0 m-70 -121.2 156.14 33.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 109.607 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 1.6 p-10 -55.55 139.43 44.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.299 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 71.71 43.77 50.49 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.476 1.11 . . . . 0.0 111.04 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 93' ' ' MET . . . . . 0.418 ' HG2' ' CG2' ' A' ' 89' ' ' ILE . 0.3 OUTLIER -85.14 148.46 26.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 0.798 . . . . 0.0 111.013 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 7.8 m-80 -108.01 119.55 39.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 95' ' ' LEU . . . . . 0.553 HD23 ' CE2' ' A' ' 78' ' ' PHE . 1.9 mt -128.55 133.32 48.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.118 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . 0.408 ' N ' ' O ' ' A' ' 72' ' ' LYS . 4.7 mm-40 -66.59 115.38 6.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.317 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 97' ' ' LEU . . . . . 0.466 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 3.8 tp -92.3 127.51 37.8 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.293 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 98' ' ' TYR . . . . . . . . . . . . . 25.8 m-85 -133.56 166.33 22.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 0.0 110.986 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 26.2 m-85 -123.27 137.78 54.78 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.096 . . . . 0.0 110.99 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 25.8 mm-40 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.296 179.956 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.266 0 CA-C-O 120.536 0.208 . . . . 0.0 111.008 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.9 mtmp? -148.32 144.13 27.37 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.488 1.118 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -81.04 155.55 36.74 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.494 1.121 . . . . 0.0 111.004 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -178.54 -54.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 0.77 . . . . 0.0 109.973 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -47.29 165.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 110.03 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.423 ' CD2' ' H ' ' A' ' 7' ' ' HIS . 24.6 p-80 -130.16 -60.99 1.0 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 109.641 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . 0.423 ' H ' ' CD2' ' A' ' 6' ' ' HIS . 5.8 p-80 -178.5 167.85 1.82 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.623 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -166.27 171.94 11.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 109.605 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 8.9 t-80 -149.68 173.1 14.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.591 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 10.3 p-80 -124.53 167.47 14.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.543 1.152 . . . . 0.0 109.609 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 5.9 m80 -101.93 178.88 4.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.572 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -137.08 153.29 50.61 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 109.982 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 10.6 p -142.55 159.69 41.74 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.971 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -159.1 178.8 35.11 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.468 1.105 . . . . 0.0 110.974 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -176.09 158.78 2.03 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.454 0.737 . . . . 0.0 109.29 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 33.1 p -158.78 95.81 1.33 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 0.0 109.993 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -83.02 143.83 30.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.429 1.081 . . . . 0.0 109.287 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 8.3 p -173.27 129.35 0.53 Allowed Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.291 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 -165.97 0.32 Allowed 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.514 1.797 . . . . 0.0 110.98 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -157.13 102.12 1.95 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 110.307 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 38.17 -123.62 1.32 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.445 1.091 . . . . 0.0 111.001 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -95.22 82.43 3.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 0.78 . . . . 0.0 109.951 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 69.64 -71.66 0.12 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 110.301 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 69.22 -95.28 0.42 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.484 1.115 . . . . 0.0 110.966 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -82.84 152.68 25.52 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.448 0.734 . . . . 0.0 109.324 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . 58.61 111.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 109.272 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 6.8 m -94.53 157.14 16.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.41 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -102.3 133.63 46.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.558 1.161 . . . . 0.0 110.969 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 6.3 pt -145.18 142.03 22.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.43 ' O ' ' N ' ' A' ' 92' ' ' GLY . 2.0 tt0 -101.2 125.13 47.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 110.277 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 18.7 m -107.99 171.17 2.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 109.264 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 95.4 t -125.35 137.9 56.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.567 1.167 . . . . 0.0 109.278 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.458 ' HB3' ' CD2' ' A' ' 97' ' ' LEU . 97.1 m -115.64 106.87 14.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 0.0 108.279 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 22.8 m-80 -80.99 110.55 16.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -93.93 176.77 6.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.28 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.74 -32.94 74.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 110.315 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.425 ' HB2' ' CE ' ' A' ' 39' ' ' LYS . 2.4 mm? -62.15 -26.27 68.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 95.89 -13.98 65.37 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.484 1.115 . . . . 0.0 110.991 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . 0.425 ' CE ' ' HB2' ' A' ' 37' ' ' LEU . 0.4 OUTLIER -70.68 134.21 47.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 0.781 . . . . 0.0 109.281 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 17.4 mtmt -78.96 129.08 34.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.333 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 17.1 t -116.99 98.11 6.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 7.5 mtp180 -87.77 137.48 32.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 110.296 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 76.8 t -135.73 137.88 48.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.553 1.158 . . . . 0.0 109.303 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.8 mttt -79.88 134.45 36.3 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.569 1.168 . . . . 0.0 109.321 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . 0.419 ' SG ' ' CD1' ' A' ' 54' ' ' LEU . 1.4 p -153.06 173.34 15.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 108.331 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 11.5 m-80 -122.81 164.56 18.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 0.0 109.291 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 45.3 p -71.89 -21.78 61.59 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 110.411 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 20.3 t0 -68.98 -27.12 65.42 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -84.64 164.51 18.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 109.339 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 24.8 p -115.89 166.97 11.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.566 1.166 . . . . 0.0 110.409 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 43.0 mm -43.2 -54.02 0.88 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.307 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -44.24 -54.33 6.32 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.535 1.147 . . . . 0.0 111.034 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 33.4 m-20 -53.25 -45.14 68.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 0.744 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' LEU . . . . . 0.419 ' CD1' ' SG ' ' A' ' 45' ' ' CYS . 13.8 tp -56.21 -48.78 75.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.271 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 48.7 mttt -49.24 -52.52 26.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 109.309 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.44 ' HA ' ' CB ' ' A' ' 66' ' ' TRP . 1.4 mttt -45.21 -57.68 3.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 109.249 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.449 ' O ' ' N ' ' A' ' 60' ' ' ALA . 87.1 mt -55.05 -55.22 33.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.341 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . 0.411 ' CD1' ' HG ' ' A' ' 54' ' ' LEU . 26.4 mt -45.65 -55.55 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 109.271 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . 0.463 ' CA ' HD12 ' A' ' 69' ' ' ILE . . . -58.69 -27.83 65.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -78.09 -33.71 50.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . 0.428 ' N ' ' O ' ' A' ' 57' ' ' LEU . 1.1 mm-40 -78.68 -45.33 21.61 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.506 1.129 . . . . 0.0 110.283 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 20.0 p -83.78 -27.85 28.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 110.389 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 59' ' ' ALA . . . 105.12 -23.72 29.88 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.477 1.111 . . . . 0.0 111.04 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 64' ' ' THR . . . . . 0.436 ' O ' ' CB ' ' A' ' 59' ' ' ALA . 7.1 p -53.86 176.56 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 0.774 . . . . 0.0 110.396 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -91.11 137.53 32.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 110.331 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 66' ' ' TRP . . . . . 0.44 ' CB ' ' HA ' ' A' ' 56' ' ' LYS . 25.7 p-90 -57.9 -21.05 41.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 107.936 -179.936 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 4.1 p30 -98.1 23.34 8.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 19.8 mttt -143.83 37.43 1.31 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . 0.463 HD12 ' CA ' ' A' ' 59' ' ' ALA . 68.1 mt -134.45 130.34 53.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.2 t -127.6 129.72 70.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.323 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -108.43 114.68 28.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 109.324 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.441 ' HD3' ' CE2' ' A' ' 98' ' ' TYR . 41.7 mtpt -122.66 149.42 44.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.348 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.444 ' NZ ' ' O ' ' A' ' 94' ' ' ASN . 6.6 tptp -128.39 104.83 7.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 109.315 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 4.3 m95 67.66 -74.4 0.07 Allowed 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . 0.444 ' N ' ' O ' ' A' ' 73' ' ' LYS . 0.6 OUTLIER -137.23 -44.69 0.56 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 0.0 111.011 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 76' ' ' THR . . . . . 0.41 HG21 ' N ' ' A' ' 77' ' ' ILE . 2.4 m -63.82 150.31 45.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 110.404 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . 0.41 ' N ' HG21 ' A' ' 76' ' ' THR . 2.4 mp -109.2 147.17 13.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 78' ' ' PHE . . . . . 0.67 ' CE2' ' CD2' ' A' ' 95' ' ' LEU . 3.8 m-30 -94.62 115.68 27.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 110.96 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 79' ' ' LYS . . . . . 0.418 ' HB3' ' CD2' ' A' ' 81' ' ' HIS . 11.2 mmtt -65.89 166.38 11.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.26 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -97.59 -4.53 37.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.319 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . 0.418 ' CD2' ' HB3' ' A' ' 79' ' ' LYS . 18.5 p80 -98.42 -18.06 18.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 109.574 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . . . . . . . . . 61.3 t -91.03 120.2 39.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.546 1.154 . . . . 0.0 109.29 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.4 p -72.83 171.33 12.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.973 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 84' ' ' LEU . . . . . 0.465 ' CD2' HD11 ' A' ' 89' ' ' ILE . 1.2 mp -72.84 -36.6 67.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 109.358 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -63.91 -11.93 46.26 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.47 1.106 . . . . 0.0 111.023 179.947 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 23.9 m-20 -85.59 -49.18 8.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 0.756 . . . . 0.0 109.265 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 87' ' ' TYR . . . . . . . . . . . . . 4.1 m-85 -78.93 -9.12 59.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 0.0 111.007 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 69.52 21.76 6.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 110.277 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.465 HD11 ' CD2' ' A' ' 84' ' ' LEU . 95.1 mt -41.54 122.99 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.507 1.129 . . . . 0.0 109.283 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 57.6 m-70 -93.29 154.79 17.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 109.576 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 91' ' ' ASP . . . . . 0.402 ' C ' ' OD1' ' A' ' 91' ' ' ASP . 31.8 t0 -64.92 111.99 3.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 92' ' ' GLY . . . . . 0.43 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 114.09 7.16 19.64 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 7.1 tpp -57.49 142.88 42.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 0.767 . . . . 0.0 110.98 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 94' ' ' ASN . . . . . 0.444 ' O ' ' NZ ' ' A' ' 73' ' ' LYS . 6.1 m-80 -113.48 117.59 32.11 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 0.0 109.243 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 95' ' ' LEU . . . . . 0.67 ' CD2' ' CE2' ' A' ' 78' ' ' PHE . 0.5 OUTLIER -125.46 145.79 49.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 109.26 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -73.65 112.35 9.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 0.0 110.266 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 97' ' ' LEU . . . . . 0.458 ' CD2' ' HB3' ' A' ' 33' ' ' CYS . 3.9 tp -88.37 127.28 35.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 98' ' ' TYR . . . . . 0.441 ' CE2' ' HD3' ' A' ' 72' ' ' LYS . 32.0 m-85 -131.27 173.2 11.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 110.994 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 34.2 m-85 -131.11 133.06 45.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 111.009 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 12.1 mm-40 . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.511 1.132 . . . . 0.0 110.277 -179.974 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.326 0 CA-C-O 120.468 0.175 . . . . 0.0 111.02 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 66.9 mmtt -118.01 176.81 5.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.539 1.15 . . . . 0.0 109.294 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -138.9 -170.55 11.87 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.549 1.155 . . . . 0.0 110.971 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 13.5 p -176.26 169.5 2.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 0.741 . . . . 0.0 110.0 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.0 t -164.58 168.39 18.26 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.012 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -144.7 173.51 11.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.55 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -140.17 175.0 9.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.607 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -128.57 171.59 11.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.609 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -82.68 175.36 10.2 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 1.139 . . . . 0.0 109.64 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 2.7 t60 -139.7 -61.84 0.53 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.1 . . . . 0.0 109.573 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 64.43 155.46 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.135 . . . . 0.0 109.632 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 5.2 t -134.12 151.25 51.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.994 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 51.9 p -60.85 159.51 11.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 109.983 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 48.78 -177.31 0.02 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.555 1.159 . . . . 0.0 110.994 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -108.49 65.09 0.62 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 0.773 . . . . 0.0 109.304 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 61.4 m 43.28 84.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 110.005 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -101.39 -65.97 0.94 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 72.6 t 42.38 77.44 0.44 Allowed Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.337 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 -39.87 1.07 Allowed 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.505 1.792 . . . . 0.0 110.988 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.2 ttm-85 -175.01 139.79 0.5 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.302 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -145.47 56.43 0.53 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.5 1.125 . . . . 0.0 110.959 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 31.5 m 55.74 168.7 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 0.759 . . . . 0.0 110.046 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -65.27 155.43 35.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.555 1.159 . . . . 0.0 110.305 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 67.16 72.16 0.82 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.523 1.139 . . . . 0.0 111.031 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -159.37 177.93 10.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.543 0.79 . . . . 0.0 109.298 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -95.09 70.92 3.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 109.311 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.2 m -81.95 153.11 26.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.133 . . . . 0.0 110.41 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -94.55 124.47 38.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.552 1.157 . . . . 0.0 111.012 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 6.6 pt -135.27 145.33 32.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.451 ' O ' ' N ' ' A' ' 92' ' ' GLY . 3.0 tt0 -108.55 127.36 53.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 110.328 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 14.0 m -100.3 162.66 3.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 109.319 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 60.8 t -125.01 108.33 19.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.113 . . . . 0.0 109.354 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.401 ' HB3' ' CD2' ' A' ' 97' ' ' LEU . 1.8 m -89.12 131.52 35.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 108.309 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.4 m-80 -100.74 99.67 10.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.118 . . . . 0.0 109.307 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . 0.434 ' HB3' ' CD2' ' A' ' 97' ' ' LEU . 0.2 OUTLIER -96.24 162.9 13.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 0.0 109.321 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.94 43.49 1.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 0.0 110.254 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 32.4 mt -106.92 -26.74 11.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 109.279 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 122.57 -36.22 3.21 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.468 1.105 . . . . 0.0 110.968 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 1.7 ptpt -112.78 151.96 29.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 0.776 . . . . 0.0 109.311 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.0 mtmt -86.88 167.48 14.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 109.27 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 20.3 t -126.53 114.16 36.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 109.277 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 9.4 mtp180 -96.47 125.92 41.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.13 . . . . 0.0 110.33 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . 0.406 HG13 ' N ' ' A' ' 44' ' ' LYS . 53.5 t -135.91 137.22 49.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 109.318 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . 0.406 ' N ' HG13 ' A' ' 43' ' ' VAL . 11.1 mttt -85.54 130.19 34.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.303 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.4 p -134.45 173.44 11.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 0.0 108.306 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . 0.409 ' OD1' ' CB ' ' A' ' 49' ' ' ASP . 0.4 OUTLIER -119.83 152.0 37.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.138 . . . . 0.0 109.319 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 68.8 p -68.38 -19.58 64.63 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.483 1.114 . . . . 0.0 110.371 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 3.4 t0 -75.87 -28.27 58.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 109.313 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' ASP . . . . . 0.409 ' CB ' ' OD1' ' A' ' 46' ' ' ASN . 12.0 m-20 -82.25 150.59 27.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.353 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' THR . . . . . 0.418 ' O ' ' C ' ' A' ' 51' ' ' ILE . 30.6 p -97.05 159.59 14.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 110.412 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' ILE . . . . . 0.418 ' C ' ' O ' ' A' ' 50' ' ' THR . 9.2 mm -39.15 -44.05 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.335 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -52.36 -57.44 13.53 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.494 1.121 . . . . 0.0 110.972 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -53.76 -40.16 65.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.486 0.756 . . . . 0.0 109.311 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' LEU . . . . . 0.578 ' CD1' ' N ' ' A' ' 55' ' ' LYS . 0.7 OUTLIER -60.02 -67.62 0.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.288 -179.966 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . 0.578 ' N ' ' CD1' ' A' ' 54' ' ' LEU . 61.1 mttt -38.36 -49.59 1.44 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.115 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 10.6 mttt -46.49 -56.01 6.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.445 ' O ' ' N ' ' A' ' 60' ' ' ALA . 19.0 mt -48.93 -65.05 0.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . 0.453 HD12 ' CD1' ' A' ' 54' ' ' LEU . 25.8 mt -46.03 -55.95 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.555 1.16 . . . . 0.0 109.276 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -52.32 -29.63 24.43 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 109.301 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.445 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -79.64 -37.65 35.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.427 1.079 . . . . 0.0 109.278 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 1.4 mm100 -72.74 -40.13 66.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 110.263 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 7.5 p -75.96 -65.16 0.94 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 0.0 110.397 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 137.99 -13.45 3.6 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.557 1.161 . . . . 0.0 110.982 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 18.5 p -68.18 -143.0 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 0.768 . . . . 0.0 110.426 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 3.7 mtt180 -131.26 143.29 50.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.475 1.109 . . . . 0.0 110.283 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 17.5 p-90 -63.84 -22.31 66.86 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 108.046 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.1 p-10 -90.12 2.52 55.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.088 . . . . 0.0 109.319 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 6.1 mtmt -125.89 35.04 4.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.276 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 97.5 mt -138.62 112.87 7.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.125 . . . . 0.0 109.322 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 8.2 t -106.08 135.65 43.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.269 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 33.9 mt -113.96 114.68 26.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.268 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 13.1 mtpt -125.42 143.71 50.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.469 ' HG2' ' CD2' ' A' ' 95' ' ' LEU . 0.1 OUTLIER -123.93 108.31 12.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 5.1 m95 68.22 -75.37 0.07 Allowed 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . 0.423 ' N ' ' O ' ' A' ' 73' ' ' LYS . 0.2 OUTLIER -156.15 30.36 0.35 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 0.0 111.002 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 3.2 m -122.66 147.78 46.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.434 1.084 . . . . 0.0 110.405 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.2 mt -102.13 132.75 47.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 78' ' ' PHE . . . . . 0.4 ' CG ' ' CE2' ' A' ' 87' ' ' TYR . 4.4 m-30 -101.61 108.26 19.76 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.482 1.114 . . . . 0.0 110.965 -179.947 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 2.4 mmtp -54.78 -172.17 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -93.92 -43.52 8.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.4 p-80 -81.52 53.15 2.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 109.594 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.562 HG13 ' CE2' ' A' ' 87' ' ' TYR . 74.0 t -128.71 113.87 31.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.488 1.118 . . . . 0.0 109.285 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 3.7 p -81.56 148.1 29.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.147 . . . . 0.0 109.98 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 84' ' ' LEU . . . . . 0.484 HD13 ' CD1' ' A' ' 89' ' ' ILE . 2.9 mm? -55.55 -28.19 53.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -74.64 -11.43 83.01 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.494 1.121 . . . . 0.0 110.986 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 78.9 m-20 -81.11 -50.51 9.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 0.757 . . . . 0.0 109.269 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 87' ' ' TYR . . . . . 0.562 ' CE2' HG13 ' A' ' 82' ' ' VAL . 5.0 m-85 -86.63 9.34 18.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 111.004 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 52.1 24.61 2.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.484 ' CD1' HD13 ' A' ' 84' ' ' LEU . 80.5 mt -48.95 157.5 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 39.9 m-70 -117.69 162.09 18.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.113 . . . . 0.0 109.604 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -75.28 98.18 3.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 92' ' ' GLY . . . . . 0.451 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 118.13 34.09 1.17 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.508 1.13 . . . . 0.0 110.984 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 6.7 ttm -81.93 157.09 24.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 0.735 . . . . 0.0 111.003 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 22.6 m-80 -121.94 108.4 13.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 95' ' ' LEU . . . . . 0.469 ' CD2' ' HG2' ' A' ' 73' ' ' LYS . 0.5 OUTLIER -109.36 -176.53 3.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 0.0 109.327 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . 0.563 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 61.1 mt-10 -101.31 106.14 17.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 110.298 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 97' ' ' LEU . . . . . 0.434 ' CD2' ' HB3' ' A' ' 35' ' ' ASP . 2.6 tp -88.37 127.03 35.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 98' ' ' TYR . . . . . 0.563 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 28.3 m-85 -139.87 156.44 46.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 111.013 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 46.1 m-85 -115.07 137.56 51.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 111.002 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 15.2 mm-40 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.455 1.097 . . . . 0.0 110.338 179.99 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 38.5 mtt . . . . . 0 N--CA 1.452 -0.326 0 CA-C-O 120.53 0.205 . . . . 0.0 110.999 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -98.23 149.38 22.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 126.8 113.31 1.83 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.493 1.12 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 52.1 p -165.69 166.32 18.03 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 0.747 . . . . 0.0 109.988 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -139.17 163.29 32.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 109.992 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 1.4 t-160 -178.23 127.36 0.12 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.573 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -131.6 152.62 50.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.61 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -179.51 126.0 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.591 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 8.0 p80 -164.14 170.06 16.92 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.525 1.141 . . . . 0.0 109.619 179.954 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 61.75 145.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 109.586 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -173.92 150.51 1.64 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.141 . . . . 0.0 109.608 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 61.43 147.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 110.024 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -179.08 132.26 0.12 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.022 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -131.81 -113.81 1.54 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.419 1.074 . . . . 0.0 111.009 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . 63.21 127.19 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.538 0.787 . . . . 0.0 109.355 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.6 m -147.3 -57.64 0.26 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 0.0 109.961 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER 65.36 156.07 0.09 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 74.6 t 62.84 105.42 0.03 OUTLIER Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 109.278 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.99 152.82 41.26 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.485 1.781 . . . . 0.0 110.981 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 66.34 122.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 110.255 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 153.15 -61.48 0.39 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.476 1.11 . . . . 0.0 110.967 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 41.2 m -48.82 145.57 3.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 0.766 . . . . 0.0 109.995 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER 63.87 85.07 0.14 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 110.289 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -80.82 -77.16 1.0 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.501 1.126 . . . . 0.0 110.986 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -103.88 97.09 7.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 0.765 . . . . 0.0 109.292 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -156.78 101.7 1.98 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.3 m -83.93 153.05 24.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.421 1.076 . . . . 0.0 110.43 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' MET . . . . . 0.447 ' CE ' ' HD2' ' A' ' 44' ' ' LYS . 1.8 ttm -104.22 136.04 44.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 111.004 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 7.0 pt -140.75 143.78 28.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 109.304 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -95.51 128.65 42.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.103 . . . . 0.0 110.313 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 3.0 m -109.8 143.55 19.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 70.8 t -109.79 99.22 8.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 0.0 109.296 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.452 ' HB3' ' CD1' ' A' ' 97' ' ' LEU . 57.4 m -88.74 104.56 17.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.158 . . . . 0.0 108.286 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 21.9 m-80 -79.77 100.37 7.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.264 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . 0.463 ' HB2' ' CD2' ' A' ' 97' ' ' LEU . 0.6 OUTLIER -102.14 -177.67 3.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.7 mpp_? -88.67 55.21 3.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 110.271 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.442 ' N ' ' OD1' ' A' ' 35' ' ' ASP . 11.2 mt -120.04 -1.59 10.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.446 1.091 . . . . 0.0 109.308 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 88.69 -40.3 3.08 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.486 1.116 . . . . 0.0 111.0 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.53 166.14 10.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 0.76 . . . . 0.0 109.295 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 6.6 mtmt -86.17 162.58 18.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.308 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 78.5 t -122.66 98.3 5.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 109.286 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -94.14 110.43 22.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.125 . . . . 0.0 110.295 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 75.6 t -118.05 142.87 30.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.488 1.117 . . . . 0.0 109.313 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . 0.447 ' HD2' ' CE ' ' A' ' 28' ' ' MET . 0.0 OUTLIER -94.26 127.8 40.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 1.166 . . . . 0.0 109.265 -179.965 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.3 p -147.44 173.14 12.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 108.29 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 22.5 m120 -113.65 162.99 15.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 59.8 p -70.95 -23.86 62.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 110.406 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -69.11 -25.79 64.59 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.558 1.161 . . . . 0.0 109.321 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 42.8 m-20 -82.12 140.14 33.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.278 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 22.5 p -93.82 166.26 12.28 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.58 1.175 . . . . 0.0 110.366 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' ILE . . . . . 0.482 ' CG2' ' CE ' ' A' ' 55' ' ' LYS . 14.3 mm -41.47 -48.4 0.82 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.447 1.092 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -49.15 -68.83 1.18 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.512 1.132 . . . . 0.0 111.022 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.9 m-20 -49.05 -38.06 22.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 0.758 . . . . 0.0 109.274 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' LEU . . . . . 0.552 ' CD1' ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -62.44 -67.83 0.38 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 1.107 . . . . 0.0 109.29 -179.993 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . 0.552 ' N ' ' CD1' ' A' ' 54' ' ' LEU . 75.2 mttt -38.78 -47.93 1.45 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.115 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 20.1 mttt -45.8 -52.89 10.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.446 ' O ' ' N ' ' A' ' 60' ' ' ALA . 12.4 mt -52.54 -61.44 2.28 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.102 . . . . 0.0 109.303 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . 0.437 ' O ' ' N ' ' A' ' 61' ' ' GLN . 82.7 mt -44.74 -63.95 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 0.0 109.318 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -47.09 -26.7 1.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 109.355 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -81.56 -39.87 23.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.28 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . 0.437 ' N ' ' O ' ' A' ' 58' ' ' ILE . 1.5 mm100 -72.65 -40.91 65.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 110.277 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 13.2 p -78.73 -64.19 1.24 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 110.382 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 139.74 -19.47 2.95 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 37.5 p -60.86 -145.59 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 0.756 . . . . 0.0 110.373 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -127.36 146.61 50.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.137 . . . . 0.0 110.296 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 19.9 p-90 -64.66 -20.62 66.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 108.027 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 6.5 p30 -100.4 23.25 10.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 109.269 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 16.6 mttt -140.26 22.27 2.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.257 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . 0.418 HG22 ' CD2' ' A' ' 71' ' ' LEU . 70.6 mt -124.5 117.92 51.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.154 . . . . 0.0 109.314 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 4.3 t -111.83 126.13 69.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.307 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . 0.418 ' CD2' HG22 ' A' ' 69' ' ' ILE . 3.1 mm? -110.16 114.2 27.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 -179.958 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.537 ' HD3' ' CE2' ' A' ' 98' ' ' TYR . 0.4 OUTLIER -119.43 156.48 30.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.283 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.462 ' HD3' ' CD1' ' A' ' 95' ' ' LEU . 0.0 OUTLIER -132.33 94.07 3.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 2.8 m95 68.9 -79.53 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.146 . . . . 0.0 107.988 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -126.99 -42.48 1.73 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 110.989 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.5 m -65.12 147.76 52.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.434 1.084 . . . . 0.0 110.401 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.8 mp -111.12 135.29 50.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 9.9 m-30 -85.19 114.68 22.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.097 . . . . 0.0 110.958 -179.945 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 31.1 mmtt -63.62 -176.33 0.16 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 109.305 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -96.26 -29.75 13.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.255 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . 0.483 ' O ' ' CG ' ' A' ' 81' ' ' HIS . 0.2 OUTLIER -96.17 42.81 1.08 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.605 180.0 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.612 ' CG1' ' CE2' ' A' ' 87' ' ' TYR . 50.4 t -127.15 114.33 36.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 109.335 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 95.4 p -77.53 147.02 35.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.988 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 84' ' ' LEU . . . . . 0.457 HD11 ' CD1' ' A' ' 89' ' ' ILE . 0.2 OUTLIER -55.91 -26.9 49.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.322 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -68.5 -17.96 71.25 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.509 1.131 . . . . 0.0 111.007 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 47.4 m-20 -79.73 -52.39 8.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 0.762 . . . . 0.0 109.336 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 87' ' ' TYR . . . . . 0.612 ' CE2' ' CG1' ' A' ' 82' ' ' VAL . 14.0 m-85 -77.94 0.7 23.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 110.982 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 11.6 mt-10 47.82 50.99 14.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 110.289 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.457 ' CD1' HD11 ' A' ' 84' ' ' LEU . 96.7 mt -68.45 157.14 6.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.299 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 51.0 m-70 -119.38 137.67 53.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.552 1.158 . . . . 0.0 109.597 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -52.43 101.13 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 132.29 -24.85 3.92 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.521 1.138 . . . . 0.0 111.036 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 93' ' ' MET . . . . . 0.403 ' HG3' ' N ' ' A' ' 94' ' ' ASN . 4.3 tpp -38.94 144.86 0.11 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 0.756 . . . . 0.0 111.006 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 94' ' ' ASN . . . . . 0.403 ' N ' ' HG3' ' A' ' 93' ' ' MET . 3.2 m-80 -118.56 109.14 15.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.117 . . . . 0.0 109.326 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 95' ' ' LEU . . . . . 0.518 ' CD2' ' N ' ' A' ' 95' ' ' LEU . 0.4 OUTLIER -99.2 164.82 11.99 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.25 -179.971 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -85.21 110.29 18.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 110.313 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 97' ' ' LEU . . . . . 0.463 ' CD2' ' HB2' ' A' ' 35' ' ' ASP . 7.3 tt -88.39 134.15 33.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 98' ' ' TYR . . . . . 0.537 ' CE2' ' HD3' ' A' ' 72' ' ' LYS . 25.0 m-85 -142.37 141.83 32.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 111.01 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 99' ' ' TYR . . . . . 0.429 ' CE1' HD23 ' A' ' 97' ' ' LEU . 19.4 m-85 -106.05 141.76 36.89 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.471 1.107 . . . . 0.0 110.991 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 51.3 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 110.279 179.983 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.2 ttm . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.483 0.182 . . . . 0.0 111.001 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 6.8 mmtm -69.78 114.13 7.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.28 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -179.73 -78.51 0.06 OUTLIER Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.451 1.094 . . . . 0.0 111.011 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -117.77 164.14 15.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.518 0.775 . . . . 0.0 110.031 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 7.5 t -54.51 124.77 17.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.976 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 7.7 t-160 46.45 68.87 0.54 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.594 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 68.5 m-70 63.28 166.01 0.13 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.465 1.103 . . . . 0.0 109.627 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 12.4 p80 -73.21 155.37 39.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.614 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 26.4 t-80 -160.15 87.51 0.78 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 109.637 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 3.7 t-160 -159.46 128.4 5.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.581 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 53.5 t-80 -170.75 -62.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.596 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 23.9 p -54.22 146.53 15.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.0 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -171.91 160.41 5.45 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.115 . . . . 0.0 110.016 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -154.03 -136.15 2.23 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.426 1.079 . . . . 0.0 110.996 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -130.34 -60.64 1.0 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 0.751 . . . . 0.0 109.305 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 50.5 m 56.96 105.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 0.0 110.011 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -47.35 -62.78 1.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 109.322 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 72.6 t 50.6 90.84 0.08 OUTLIER Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.321 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 124.83 8.91 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.481 1.78 . . . . 0.0 111.002 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 16.0 ptt-85 -109.83 146.03 35.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.102 . . . . 0.0 110.287 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 73.7 70.03 1.3 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.51 1.132 . . . . 0.0 110.966 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 41.7 t -153.88 164.78 37.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 0.769 . . . . 0.0 110.021 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -105.45 171.86 7.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.11 . . . . 0.0 110.298 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -166.27 -96.24 0.11 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.485 1.116 . . . . 0.0 110.975 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -150.99 172.45 15.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 0.739 . . . . 0.0 109.335 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -99.53 70.1 1.67 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' THR . . . . . 0.401 ' C ' ' OD1' ' A' ' 46' ' ' ASN . 3.3 m -79.04 155.73 28.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.416 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 2.0 ttm -104.58 129.05 52.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 110.979 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 43.5 pt -134.41 152.82 34.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.524 1.14 . . . . 0.0 109.262 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -103.22 141.4 35.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.418 1.074 . . . . 0.0 110.257 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 6.3 m -116.34 153.66 17.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 64.7 t -123.68 111.69 30.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 109.251 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 2.3 m -95.29 114.56 26.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.455 1.097 . . . . 0.0 108.298 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 14.6 m-80 -88.85 100.91 13.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -107.06 155.52 19.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 109.326 179.95 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.75 54.07 1.2 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 110.304 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 33.4 mt -111.77 -26.9 8.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 118.73 -38.06 3.0 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.462 1.101 . . . . 0.0 111.012 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -115.25 140.57 48.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 0.748 . . . . 0.0 109.313 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 17.1 mtmt -74.62 162.84 28.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.524 1.14 . . . . 0.0 109.283 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 45.9 t -126.88 114.85 39.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -100.11 130.03 46.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 110.261 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 71.6 t -129.96 147.06 33.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.44 1.088 . . . . 0.0 109.264 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 8.8 mtmt -97.29 134.63 40.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.3 p -152.46 172.87 15.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 108.313 179.936 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . 0.401 ' OD1' ' C ' ' A' ' 27' ' ' THR . 24.8 m-80 -126.58 164.48 21.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 22.4 p -67.96 -18.83 64.86 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.105 . . . . 0.0 110.384 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 13.9 t70 -69.38 -26.31 64.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 47.8 m-20 -94.57 135.93 35.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.31 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 9.1 p -86.66 173.01 9.79 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 0.0 110.397 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' ILE . . . . . 0.449 ' CG2' ' HE3' ' A' ' 55' ' ' LYS . 14.1 mm -48.93 -39.45 11.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -57.85 -65.44 3.53 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.513 1.133 . . . . 0.0 110.976 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -51.36 -31.09 20.92 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 0.784 . . . . 0.0 109.302 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' LEU . . . . . 0.563 ' CD1' ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -69.17 -67.61 0.46 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.251 -179.939 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . 0.563 ' N ' ' CD1' ' A' ' 54' ' ' LEU . 34.5 mttt -37.99 -39.89 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.545 1.153 . . . . 0.0 109.326 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 37.9 mttt -53.84 -55.48 26.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.143 . . . . 0.0 109.302 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.435 ' N ' ' O ' ' A' ' 54' ' ' LEU . 10.9 mt -47.08 -58.33 4.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 19.8 mt -47.41 -65.29 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.288 -179.951 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . 0.466 ' CB ' HD12 ' A' ' 69' ' ' ILE . . . -47.86 -26.23 1.59 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.117 . . . . 0.0 109.257 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -80.4 -41.92 23.73 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 1.107 . . . . 0.0 109.317 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . 0.423 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.6 OUTLIER -72.45 -46.4 55.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.296 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 34.4 p -73.88 -50.2 21.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 110.411 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 123.63 -8.06 8.87 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.507 1.129 . . . . 0.0 110.938 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 19.0 p -71.99 -167.19 0.28 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 0.77 . . . . 0.0 110.411 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 65' ' ' ARG . . . . . 0.435 ' O ' ' N ' ' A' ' 68' ' ' LYS . 0.0 OUTLIER -109.23 134.13 52.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 110.325 179.965 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 15.1 p-90 -55.55 -23.22 25.49 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 108.006 -1.109 . . . . 0.0 108.006 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 3.6 p-10 -96.39 23.8 6.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.316 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 68' ' ' LYS . . . . . 0.435 ' N ' ' O ' ' A' ' 65' ' ' ARG . 4.6 mttt -142.02 17.83 2.11 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 0.0 109.326 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . 0.466 HD12 ' CB ' ' A' ' 59' ' ' ALA . 64.6 mt -119.78 116.22 49.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.551 1.157 . . . . 0.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 4.4 t -108.08 108.56 25.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 109.243 -179.93 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 16.7 mt -94.96 114.64 26.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.153 . . . . 0.0 109.307 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 14.3 mttt -124.6 157.01 36.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.276 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 4.0 tptp -132.68 96.38 3.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 14.8 m95 63.91 -86.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 107.975 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -135.05 26.29 3.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 111.06 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 10.0 m -115.62 151.94 34.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 110.378 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.2 mt -116.35 124.07 72.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.128 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 8.9 m-85 -90.73 106.38 18.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 0.0 110.988 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 16.6 mmtt -73.48 161.36 30.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 13.1 m-20 -88.55 -19.22 26.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 7.3 p-80 -81.66 -1.71 47.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 109.638 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.404 HG11 ' CZ ' ' A' ' 87' ' ' TYR . 71.2 t -113.77 125.14 71.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.282 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 3.7 p -74.13 178.31 5.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.939 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 84' ' ' LEU . . . . . 0.434 HD11 ' N ' ' A' ' 84' ' ' LEU . 0.0 OUTLIER -76.39 -35.45 58.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 109.323 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -63.96 -19.85 63.89 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.526 1.141 . . . . 0.0 111.009 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -80.87 -42.4 21.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 0.766 . . . . 0.0 109.321 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 87' ' ' TYR . . . . . 0.404 ' CZ ' HG11 ' A' ' 82' ' ' VAL . 18.6 m-85 -83.29 -2.49 55.78 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.956 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER 54.61 39.45 31.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 110.295 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 15.6 mt -62.11 125.84 19.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.289 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 57.9 m-70 -91.47 143.27 26.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.607 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 33.4 t0 -58.15 114.82 2.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 0.0 109.313 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 110.87 0.73 28.77 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.502 1.126 . . . . 0.0 111.034 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 93' ' ' MET . . . . . 0.46 ' CG ' HD13 ' A' ' 95' ' ' LEU . 0.2 OUTLIER -49.79 149.14 2.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 0.79 . . . . 0.0 110.997 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 4.1 m-80 -121.88 106.59 11.4 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.539 1.149 . . . . 0.0 109.278 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 95' ' ' LEU . . . . . 0.46 HD13 ' CG ' ' A' ' 93' ' ' MET . 0.0 OUTLIER -105.09 169.49 8.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -179.967 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . 0.558 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 5.3 mm-40 -91.22 113.71 26.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.252 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 97' ' ' LEU . . . . . . . . . . . . . 5.3 tp -88.73 123.69 33.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.302 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 98' ' ' TYR . . . . . 0.558 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 20.4 m-85 -137.0 141.97 42.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 110.957 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 24.5 m-85 -107.27 144.19 34.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.102 . . . . 0.0 111.033 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 18.9 mm-40 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.307 179.993 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.3 mtt . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.496 0.189 . . . . 0.0 111.019 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.19 157.84 17.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.305 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -52.22 134.57 37.02 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.508 1.13 . . . . 0.0 111.043 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 14.7 m -90.3 149.43 22.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 0.769 . . . . 0.0 109.99 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 52.3 p -55.93 109.78 0.63 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.012 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 1.3 t-80 -169.5 76.03 0.09 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.572 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 37.2 t-80 -165.52 133.51 3.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 109.608 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 2.1 m170 49.83 69.95 0.55 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.594 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 16.0 t60 -156.62 134.86 11.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.56 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.454 ' O ' ' CD2' ' A' ' 10' ' ' HIS . 42.0 p-80 -92.88 100.63 13.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 109.618 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -111.06 -59.5 1.96 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.574 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 17.3 t -59.18 156.67 11.8 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 109.97 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -147.66 104.22 3.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 110.011 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -151.51 161.96 29.4 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.459 1.099 . . . . 0.0 110.972 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -146.75 -70.19 0.25 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 0.766 . . . . 0.0 109.289 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 13.0 m -129.59 134.2 47.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 110.035 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -137.87 162.37 34.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 109.329 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 60.6 t -126.88 76.2 75.58 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.311 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 137.76 21.96 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.488 1.783 . . . . 0.0 110.998 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 52.9 ttp180 -114.57 -55.34 2.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 110.273 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -89.22 136.34 13.52 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.496 1.122 . . . . 0.0 110.967 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.1 132.63 35.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 0.776 . . . . 0.0 110.003 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -175.9 88.48 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 110.301 -179.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 121.53 160.55 11.05 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.486 1.116 . . . . 0.0 111.0 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -48.49 162.83 0.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 0.755 . . . . 0.0 109.285 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -125.04 -140.9 0.29 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 109.28 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.2 m -70.34 152.9 43.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.416 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' MET . . . . . 0.427 ' SD ' ' ND2' ' A' ' 46' ' ' ASN . 67.9 mmm -103.02 127.54 50.22 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 110.992 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . 0.467 ' CD1' HG23 ' A' ' 89' ' ' ILE . 5.3 pt -128.38 136.92 58.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.502 1.126 . . . . 0.0 109.264 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.449 ' O ' ' N ' ' A' ' 92' ' ' GLY . 0.6 OUTLIER -91.63 141.32 28.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 110.328 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.415 ' CG2' HD13 ' A' ' 54' ' ' LEU . 4.6 m -118.9 158.4 20.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.291 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 77.3 t -124.27 100.91 8.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.448 1.093 . . . . 0.0 109.312 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 20.5 m -81.41 120.73 25.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 108.285 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.5 m-80 -87.62 103.25 15.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 109.329 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . 0.402 ' C ' ' OD1' ' A' ' 35' ' ' ASP . 40.7 p30 -91.99 175.42 6.88 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.103 . . . . 0.0 109.278 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 37.0 mmm-85 -103.62 25.65 9.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.124 . . . . 0.0 110.288 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 18.2 mt -95.49 -22.73 17.48 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 119.31 -37.57 3.12 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.559 1.162 . . . . 0.0 110.951 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.38 143.08 32.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 0.785 . . . . 0.0 109.296 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.9 mtmt -85.11 164.82 17.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.314 179.947 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 76.3 t -122.7 127.45 74.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.329 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 72.2 mtt85 -108.1 120.43 42.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.122 . . . . 0.0 110.274 -179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . 0.423 HG11 ' N ' ' A' ' 44' ' ' LYS . 70.5 t -131.03 139.29 51.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . 0.423 ' N ' HG11 ' A' ' 43' ' ' VAL . 0.0 OUTLIER -95.33 141.73 28.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.335 179.996 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.3 p -151.14 173.12 14.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 108.31 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . 0.427 ' ND2' ' SD ' ' A' ' 28' ' ' MET . 50.7 m-80 -107.08 160.98 15.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 64.2 p -75.07 -22.96 58.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 110.37 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 36.0 t0 -68.96 -27.34 65.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 109.344 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -83.47 157.64 22.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 109.326 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 12.6 p -109.51 170.24 8.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 110.436 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' ILE . . . . . 0.416 ' CG2' ' HE3' ' A' ' 55' ' ' LYS . 47.1 mm -43.48 -46.89 1.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 109.29 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -46.07 -57.72 6.08 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.473 1.108 . . . . 0.0 111.017 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 14.5 m-20 -59.84 -34.42 73.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.56 0.8 . . . . 0.0 109.309 179.948 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' LEU . . . . . 0.415 HD13 ' CG2' ' A' ' 31' ' ' VAL . 38.1 tp -66.07 -55.0 18.75 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 109.319 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . 0.426 ' HG2' ' CD2' ' A' ' 71' ' ' LEU . 68.2 mttt -45.61 -54.74 7.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 60' ' ' ALA . 4.9 mttm -44.36 -60.64 1.84 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.297 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.441 ' O ' ' N ' ' A' ' 61' ' ' GLN . 14.6 mt -42.2 -63.42 0.75 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 7.7 mt -44.43 -62.07 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 109.318 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . 0.414 ' CB ' HD12 ' A' ' 69' ' ' ILE . . . -52.53 -29.35 24.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 56' ' ' LYS . . . -75.85 -37.0 59.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.566 1.166 . . . . 0.0 109.287 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 61' ' ' GLN . . . . . 0.441 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.7 OUTLIER -75.37 -54.29 7.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 110.316 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 46.3 p -69.78 -40.55 75.97 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.547 1.154 . . . . 0.0 110.384 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 110.32 3.55 29.25 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.558 1.161 . . . . 0.0 110.994 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 6.7 p -81.24 -175.03 5.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 0.768 . . . . 0.0 110.398 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 1.1 mtp180 -99.56 134.41 42.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 110.324 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 15.3 p-90 -60.42 -27.84 67.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 108.005 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 2.3 p-10 -80.66 -3.02 49.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -122.5 38.67 4.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.118 . . . . 0.0 109.294 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . 0.466 HG22 ' CD2' ' A' ' 71' ' ' LEU . 96.2 mt -137.52 128.46 39.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 70' ' ' VAL . . . . . 0.441 ' N ' ' O ' ' A' ' 98' ' ' TYR . 3.4 t -124.81 121.99 62.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 71' ' ' LEU . . . . . 0.466 ' CD2' HG22 ' A' ' 69' ' ' ILE . 4.0 mm? -102.41 114.37 28.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.5 mtpt -120.64 148.58 43.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 0.0 109.304 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 3.0 tptp -127.12 97.59 4.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 109.334 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 1.8 m95 69.77 -77.37 0.05 Allowed 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 6.2 m-85 -134.53 -43.45 0.76 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 111.009 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 37.2 m -62.82 146.95 51.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 110.412 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.8 mp -115.48 128.76 72.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.46 1.1 . . . . 0.0 109.287 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 22.4 m-85 -90.37 117.72 29.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 111.003 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 8.0 mmtt -71.85 177.73 4.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.142 . . . . 0.0 109.334 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 3.8 p-10 -93.99 -10.83 32.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 109.293 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . 0.404 ' CD2' HG21 ' A' ' 82' ' ' VAL . 5.1 p-80 -86.19 -14.87 42.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.587 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.564 HG13 ' CE2' ' A' ' 87' ' ' TYR . 77.5 t -96.72 139.83 18.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.257 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.2 p -90.04 167.81 12.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.151 . . . . 0.0 110.004 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 84' ' ' LEU . . . . . 0.466 ' CD2' HD13 ' A' ' 89' ' ' ILE . 1.4 mp -72.7 -42.63 64.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 0.0 109.325 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -65.11 -11.92 53.33 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.444 1.09 . . . . 0.0 110.994 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 19.9 m-20 -84.99 -39.43 18.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 0.772 . . . . 0.0 109.351 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 87' ' ' TYR . . . . . 0.564 ' CE2' HG13 ' A' ' 82' ' ' VAL . 4.6 m-85 -87.21 4.5 42.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 110.986 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . 0.449 ' O ' ' CD2' ' A' ' 90' ' ' HIS . 1.0 OUTLIER 66.65 15.21 10.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 110.297 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 89' ' ' ILE . . . . . 0.467 HG23 ' CD1' ' A' ' 29' ' ' ILE . 44.2 mt -42.26 135.7 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.315 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 90' ' ' HIS . . . . . 0.449 ' CD2' ' O ' ' A' ' 88' ' ' GLU . 73.3 m-70 -108.04 162.07 14.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.097 . . . . 0.0 109.638 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 5.1 t0 -72.98 105.6 4.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.132 . . . . 0.0 109.323 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 92' ' ' GLY . . . . . 0.449 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 126.96 -11.5 6.93 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.558 1.161 . . . . 0.0 111.0 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 2.8 tpp -45.39 141.71 2.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 0.745 . . . . 0.0 111.011 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 6.6 m-80 -108.18 105.44 15.16 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.537 1.148 . . . . 0.0 109.318 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 95' ' ' LEU . . . . . 0.507 ' CD2' ' N ' ' A' ' 95' ' ' LEU . 0.6 OUTLIER -99.3 123.27 43.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . 0.568 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 44.4 mt-10 -58.31 113.86 2.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 110.29 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 97' ' ' LEU . . . . . 0.463 ' CD1' HG23 ' A' ' 69' ' ' ILE . 21.8 tp -88.06 124.75 34.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 98' ' ' TYR . . . . . 0.568 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 19.8 m-85 -139.81 132.08 28.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 111.011 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 21.0 m-85 -94.07 132.47 38.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 111.031 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 7.5 mm100 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 110.282 -179.998 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 27' ' ' THR . . . . . 0.4 ' O ' ' HA ' ' A' ' 46' ' ' ASN . 2.5 m -92.7 153.74 18.76 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.481 1.113 . . . . 0.0 110.4 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -98.53 125.59 43.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.957 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 8.2 pt -139.24 141.73 35.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.295 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -89.91 132.92 35.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.285 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.406 HG21 HD21 ' A' ' 54' ' ' LEU . 4.8 m -111.98 150.18 14.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.299 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.674 HG22 ' HG2' ' A' ' 42' ' ' ARG . 62.0 t -120.62 109.29 25.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.583 ' HB3' HD22 ' A' ' 97' ' ' LEU . 52.2 m -90.4 104.58 17.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.118 . . . . 0.0 108.253 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 8.3 m-80 -75.2 101.12 4.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.28 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.279 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 7.5 mtmm . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 68.9 t -133.86 117.91 27.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.258 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.674 ' HG2' HG22 ' A' ' 32' ' ' VAL . 72.0 mtt180 -103.45 151.05 23.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 110.296 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 92.3 t -146.76 153.94 12.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.327 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 22.3 mtmt -107.94 127.54 53.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 0.0 109.297 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 45' ' ' CYS . . . . . 0.748 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.3 p -152.49 173.16 15.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.447 1.092 . . . . 0.0 108.314 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 46' ' ' ASN . . . . . 0.4 ' HA ' ' O ' ' A' ' 27' ' ' THR . 31.1 m-80 -116.89 165.42 13.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.25 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 37.0 p -67.22 -19.7 65.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 110.425 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -69.05 -27.41 65.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.137 . . . . 0.0 109.294 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 49' ' ' ASP . . . . . 0.482 ' O ' HD22 ' A' ' 84' ' ' LEU . 35.0 m-20 -87.96 127.75 35.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 11.6 p -82.92 171.61 13.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 110.406 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 51' ' ' ILE . . . . . 0.46 HD13 ' HA ' ' A' ' 51' ' ' ILE . 14.4 mm -45.71 -49.98 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.322 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -50.08 -58.09 9.16 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.538 1.149 . . . . 0.0 111.025 179.951 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -54.97 -42.78 72.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.44 0.729 . . . . 0.0 109.299 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 54' ' ' LEU . . . . . 0.748 HD13 ' SG ' ' A' ' 45' ' ' CYS . 15.1 tp -61.94 -54.14 45.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.478 ' HE3' HD23 ' A' ' 71' ' ' LEU . 73.5 mttt -48.49 -44.82 36.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 29.9 mttt -51.18 -53.22 36.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.532 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 59.8 mt -55.6 -56.42 20.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.333 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 12.9 mt -44.98 -58.59 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.365 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 59' ' ' ALA . . . . . 0.959 ' HB1' ' O ' ' A' ' 64' ' ' THR . . . -55.22 -28.68 54.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 179.95 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.532 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -76.46 -39.52 53.06 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.461 1.1 . . . . 0.0 109.321 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 61' ' ' GLN . . . . . 0.428 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.3 OUTLIER -73.49 -51.4 17.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 110.313 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 39.9 p -74.52 -42.23 59.26 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 110.403 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 116.47 -11.79 16.25 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.467 1.104 . . . . 0.0 110.99 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 64' ' ' THR . . . . . 0.959 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 9.0 p -65.8 179.92 0.79 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 0.771 . . . . 0.0 110.399 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.49 135.56 34.62 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.485 1.116 . . . . 0.0 110.302 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 20.6 p-90 -58.11 -20.13 37.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 107.968 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.4 p-10 -97.18 13.72 28.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.439 1.087 . . . . 0.0 109.296 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 6.7 mttp -134.29 35.13 3.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 69' ' ' ILE . . . . . 0.826 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 62.7 mt -133.74 123.97 46.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.293 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 70' ' ' VAL . . . . . 0.455 HG12 ' HG3' ' A' ' 72' ' ' LYS . 5.0 t -122.27 128.0 75.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.103 . . . . 0.0 109.269 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.478 HD23 ' HE3' ' A' ' 55' ' ' LYS . 4.5 mm? -107.61 115.17 29.66 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.542 1.151 . . . . 0.0 109.304 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.455 ' HG3' HG12 ' A' ' 70' ' ' VAL . 3.0 mtpm? -124.8 153.27 42.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.521 ' HD3' HD23 ' A' ' 95' ' ' LEU . 5.2 tptp -134.0 104.28 6.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 11.3 m95 65.61 -79.54 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.543 1.152 . . . . 0.0 108.006 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 75' ' ' TYR . . . . . 0.441 ' N ' ' O ' ' A' ' 73' ' ' LYS . 1.6 t80 -149.24 33.43 0.73 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 110.989 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 4.3 m -119.34 133.25 55.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 0.0 110.382 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.4 mt -96.32 135.16 31.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 78' ' ' PHE . . . . . 0.794 ' CD2' ' CE2' ' A' ' 87' ' ' TYR . 10.1 m-85 -100.49 120.67 40.35 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.456 1.098 . . . . 0.0 110.997 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 32.0 mmtt -80.42 176.86 9.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 109.315 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.7 p-10 -97.32 6.54 48.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 1.1 . . . . 0.0 109.329 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 81' ' ' HIS . . . . . 0.515 ' ND1' HG23 ' A' ' 82' ' ' VAL . 0.0 OUTLIER -113.32 0.14 14.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.599 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.549 ' CG1' ' CE2' ' A' ' 87' ' ' TYR . 15.6 t -109.35 118.26 56.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 109.342 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 12.8 p -87.61 -176.67 5.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 109.998 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 84' ' ' LEU . . . . . 0.702 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -75.44 -28.73 59.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.292 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -61.99 -22.97 63.15 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.49 1.119 . . . . 0.0 110.984 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 49.7 m-20 -87.29 -36.53 17.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 0.743 . . . . 0.0 109.285 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 87' ' ' TYR . . . . . 0.794 ' CE2' ' CD2' ' A' ' 78' ' ' PHE . 6.5 m-85 -88.36 -5.73 58.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.132 . . . . 0.0 111.015 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 88' ' ' GLU . . . . . 0.444 ' N ' ' O ' ' A' ' 84' ' ' LEU . 0.0 OUTLIER 51.74 26.18 3.32 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.481 1.113 . . . . 0.0 110.268 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.702 HD12 HD12 ' A' ' 84' ' ' LEU . 8.1 mt -40.93 133.23 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -95.09 149.38 21.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.634 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -61.32 100.13 0.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.327 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 114.61 27.44 3.3 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.477 1.11 . . . . 0.0 111.015 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 93' ' ' MET . . . . . 0.608 ' SD ' HG23 ' A' ' 89' ' ' ILE . 3.6 ttt -81.03 124.1 28.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 0.767 . . . . 0.0 111.0 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 6.4 m-80 -88.07 117.41 26.93 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 95' ' ' LEU . . . . . 0.521 HD23 ' HD3' ' A' ' 73' ' ' LYS . 3.0 mt -118.49 151.76 37.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.558 1.161 . . . . 0.0 109.298 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 96' ' ' GLU . . . . . 0.524 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 3.3 mm-40 -76.91 112.18 13.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 110.3 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 97' ' ' LEU . . . . . 0.699 HD12 ' N ' ' A' ' 98' ' ' TYR . 1.4 tp -89.34 125.64 35.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.103 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 98' ' ' TYR . . . . . 0.699 ' N ' HD12 ' A' ' 97' ' ' LEU . 22.8 m-85 -134.96 145.34 48.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 110.999 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 99' ' ' TYR . . . . . 0.578 ' CE1' HD11 ' A' ' 97' ' ' LEU . 32.4 m-85 -107.54 139.21 42.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 110.995 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 10.7 mm100 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 110.323 179.995 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -80.09 153.44 28.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.378 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' MET . . . . . 0.629 ' HE2' ' O ' ' A' ' 45' ' ' CYS . 0.0 OUTLIER -97.36 136.66 37.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.982 179.987 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 29' ' ' ILE . . . . . 0.401 HG22 ' HB3' ' A' ' 91' ' ' ASP . 8.1 pt -146.35 159.3 10.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.117 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.409 ' OE1' ' N ' ' A' ' 44' ' ' LYS . 1.3 tt0 -125.02 127.95 47.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.561 HG21 HD21 ' A' ' 54' ' ' LEU . 16.2 m -107.2 174.74 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.117 . . . . 0.0 109.303 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.467 ' CG1' ' HG2' ' A' ' 40' ' ' LYS . 99.5 t -127.24 134.96 64.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.546 1.154 . . . . 0.0 109.257 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.697 ' HB3' HD22 ' A' ' 97' ' ' LEU . 8.7 m -112.56 117.66 32.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 108.303 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 6.9 m120 -92.11 102.63 15.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 109.245 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 1.5 p30 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.296 179.983 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 40' ' ' LYS . . . . . 0.467 ' HG2' ' CG1' ' A' ' 32' ' ' VAL . 3.8 mttt . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 24.5 t -116.83 104.54 16.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 0.0 109.328 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 5.2 mtm180 -88.56 133.12 34.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 110.288 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 43' ' ' VAL . . . . . 0.414 HG22 ' HG3' ' A' ' 61' ' ' GLN . 69.3 t -135.54 139.53 46.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.433 1.083 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 44' ' ' LYS . . . . . 0.409 ' N ' ' OE1' ' A' ' 30' ' ' GLU . 18.9 mtmt -82.24 139.13 34.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 45' ' ' CYS . . . . . 0.629 ' O ' ' HE2' ' A' ' 28' ' ' MET . 1.4 p -148.7 173.08 13.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 108.311 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 46' ' ' ASN . . . . . 0.425 ' OD1' ' CB ' ' A' ' 49' ' ' ASP . 0.2 OUTLIER -123.65 147.79 47.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.292 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 17.0 p -60.94 -26.8 67.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.395 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 5.3 t70 -71.74 -27.7 63.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 109.318 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 49' ' ' ASP . . . . . 0.425 ' CB ' ' OD1' ' A' ' 46' ' ' ASN . 3.0 m-20 -76.68 175.1 9.66 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.125 . . . . 0.0 109.326 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 50' ' ' THR . . . . . 0.422 ' O ' ' N ' ' A' ' 53' ' ' ASP . 38.2 p -127.87 161.45 29.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.374 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 39.3 mm -42.02 -44.21 0.96 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.283 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -52.64 -43.75 59.61 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.47 1.106 . . . . 0.0 110.988 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 53' ' ' ASP . . . . . 0.422 ' N ' ' O ' ' A' ' 50' ' ' THR . 80.8 m-20 -69.11 -28.34 66.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 0.78 . . . . 0.0 109.302 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 54' ' ' LEU . . . . . 0.561 HD21 HG21 ' A' ' 31' ' ' VAL . 56.2 tp -70.39 -50.96 33.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.445 ' HG2' HD23 ' A' ' 71' ' ' LEU . 83.6 mttt -50.29 -45.95 54.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 20.0 mttt -53.95 -51.12 64.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.445 1.09 . . . . 0.0 109.26 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.595 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 23.1 mt -57.35 -56.02 27.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 1.112 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 41.1 mt -45.14 -63.59 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.297 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 59' ' ' ALA . . . . . 0.786 ' HB2' HD11 ' A' ' 69' ' ' ILE . . . -49.88 -28.23 6.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.595 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -77.75 -40.22 41.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.086 . . . . 0.0 109.321 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 61' ' ' GLN . . . . . 0.418 ' N ' ' O ' ' A' ' 57' ' ' LEU . 1.2 mm-40 -72.24 -41.67 66.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 110.277 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 45.2 p -83.91 -51.54 7.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.41 1.069 . . . . 0.0 110.395 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 63' ' ' GLY . . . . . 0.432 ' N ' ' O ' ' A' ' 59' ' ' ALA . . . 125.72 -10.16 7.58 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.535 1.147 . . . . 0.0 111.023 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 64' ' ' THR . . . . . 0.732 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 14.7 p -67.37 -172.16 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 0.776 . . . . 0.0 110.41 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -97.65 136.73 37.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 110.309 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 28.0 p-90 -61.53 -18.84 60.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 107.954 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 3.1 p-10 -98.71 18.47 16.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 6.6 mttm -137.65 35.03 2.44 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 109.273 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 69' ' ' ILE . . . . . 0.786 HD11 ' HB2' ' A' ' 59' ' ' ALA . 60.8 mt -133.41 124.19 48.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 109.259 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.3 t -120.12 121.72 66.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.263 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.827 HD12 ' HB2' ' A' ' 95' ' ' LEU . 1.8 mm? -103.92 114.69 29.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 3.2 mttm -123.25 148.91 45.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.283 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.442 ' HD3' ' CD1' ' A' ' 95' ' ' LEU . 4.2 tptp -124.33 97.48 5.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 22.1 m95 64.84 -85.12 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.148 . . . . 0.0 107.993 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 8.1 m-85 -121.75 -40.62 2.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.973 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 8.9 m -64.92 152.64 42.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 110.4 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.7 mp -114.32 139.15 41.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.34 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 3.4 m-30 -89.57 107.11 18.89 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.148 . . . . 0.0 111.006 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 79' ' ' LYS . . . . . 0.436 ' HB2' HG23 ' A' ' 82' ' ' VAL . 51.9 mmtt -65.77 157.91 29.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -86.9 -9.01 56.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.356 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 5.2 p80 -101.14 7.82 43.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.576 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.515 HG11 ' CZ ' ' A' ' 87' ' ' TYR . 85.9 t -112.75 118.59 58.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.324 179.926 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.9 p -70.33 164.38 24.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 109.993 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 84' ' ' LEU . . . . . 0.744 HD23 HD12 ' A' ' 89' ' ' ILE . 1.9 mp -69.47 -37.14 77.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.265 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -61.65 -19.79 58.61 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.463 1.102 . . . . 0.0 110.994 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 70.2 m-20 -81.94 -48.82 11.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 0.752 . . . . 0.0 109.292 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 87' ' ' TYR . . . . . 0.515 ' CZ ' HG11 ' A' ' 82' ' ' VAL . 5.4 m-85 -72.49 -9.52 58.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 0.0 110.975 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 67.02 32.78 6.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 110.255 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.744 HD12 HD23 ' A' ' 84' ' ' LEU . 71.7 mt -58.96 140.28 17.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.365 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 45.9 m-70 -105.04 155.45 18.96 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 109.607 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 91' ' ' ASP . . . . . 0.405 ' O ' ' CG ' ' A' ' 91' ' ' ASP . 12.1 p-10 -65.87 83.9 0.08 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.581 1.176 . . . . 0.0 109.356 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 133.71 43.75 0.13 Allowed Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.464 1.102 . . . . 0.0 111.028 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 93' ' ' MET . . . . . 0.679 ' SD ' HD11 ' A' ' 95' ' ' LEU . 2.5 ttt -95.73 137.13 35.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 0.757 . . . . 0.0 110.968 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 4.0 m120 -105.67 105.48 15.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.152 . . . . 0.0 109.343 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 95' ' ' LEU . . . . . 0.827 ' HB2' HD12 ' A' ' 71' ' ' LEU . 0.4 OUTLIER -102.31 152.53 20.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.3 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 96' ' ' GLU . . . . . 0.515 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 66.7 mt-10 -68.94 109.46 3.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.122 . . . . 0.0 110.274 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 97' ' ' LEU . . . . . 0.697 HD22 ' HB3' ' A' ' 33' ' ' CYS . 4.6 tp -88.53 123.11 32.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.291 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 98' ' ' TYR . . . . . 0.603 ' N ' HD12 ' A' ' 97' ' ' LEU . 18.5 m-85 -139.85 154.12 47.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.416 1.073 . . . . 0.0 111.021 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 25.3 m-85 -115.82 133.53 55.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.598 1.186 . . . . 0.0 110.983 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 23.6 mm-40 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 110.322 -179.997 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 3.3 m -85.91 155.26 21.0 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.15 . . . . 0.0 110.453 179.933 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -95.17 126.72 40.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 110.986 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' ILE . . . . . 0.443 HD11 ' HG ' ' A' ' 84' ' ' LEU . 9.5 pt -138.55 142.68 34.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.335 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.436 ' O ' ' N ' ' A' ' 92' ' ' GLY . 2.3 tt0 -108.14 129.29 55.17 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 110.323 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.414 HG21 HD21 ' A' ' 54' ' ' LEU . 25.7 m -97.89 174.38 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.245 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.439 HG22 ' HG2' ' A' ' 42' ' ' ARG . 86.2 t -133.01 99.41 3.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.783 ' HB3' HD22 ' A' ' 97' ' ' LEU . 56.5 m -77.85 114.16 16.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 108.342 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 3.5 m-80 -84.73 99.9 11.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.581 1.175 . . . . 0.0 109.284 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 35' ' ' ASP . . . . . 0.41 ' HB3' HD23 ' A' ' 97' ' ' LEU . 46.8 p30 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 109.302 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.2 mtmt . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 20.9 t -130.07 129.57 65.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.108 . . . . 0.0 109.278 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.439 ' HG2' HG22 ' A' ' 32' ' ' VAL . 80.2 mtt180 -109.58 126.46 53.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 110.252 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 79.4 t -126.34 140.12 49.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.0 mttt -87.18 132.86 33.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.546 1.154 . . . . 0.0 109.305 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 45' ' ' CYS . . . . . 0.695 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.4 p -152.49 173.27 15.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 108.326 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 20.4 m-80 -124.98 164.22 20.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.263 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 29.2 p -68.74 -21.07 64.4 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.128 . . . . 0.0 110.413 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 39.2 t0 -68.9 -26.35 65.05 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.279 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -91.1 135.48 33.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.258 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 50' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 51' ' ' ILE . 30.4 p -86.58 163.35 17.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.404 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 51' ' ' ILE . . . . . 0.472 ' HA ' HD13 ' A' ' 51' ' ' ILE . 5.2 mm -39.85 -51.45 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -46.89 -55.33 8.45 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.501 1.126 . . . . 0.0 110.988 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -56.95 -40.87 77.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 0.767 . . . . 0.0 109.314 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 54' ' ' LEU . . . . . 0.695 HD13 ' SG ' ' A' ' 45' ' ' CYS . 29.0 tp -60.72 -46.2 91.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.284 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 74.0 mttt -56.41 -41.78 76.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 55.6 mttt -54.38 -55.89 24.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.426 1.079 . . . . 0.0 109.312 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.565 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 46.1 mt -53.1 -56.55 15.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 109.272 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 10.2 mt -44.73 -60.44 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 59' ' ' ALA . . . . . 0.831 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -50.67 -29.73 11.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.565 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -77.18 -38.5 51.51 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.125 . . . . 0.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -70.3 -47.07 62.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 110.282 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 36.7 p -76.78 -51.38 11.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 110.42 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 127.08 -19.65 6.04 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.489 1.118 . . . . 0.0 111.011 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 46.3 p -59.2 -151.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 0.779 . . . . 0.0 110.371 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -120.14 151.29 39.29 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 110.26 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 20.8 p-90 -73.01 -16.57 61.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 107.999 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 67' ' ' ASN . . . . . 0.414 ' OD1' ' C ' ' A' ' 67' ' ' ASN . 40.6 p-10 -99.54 16.7 22.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.258 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -138.93 31.02 2.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.295 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 69' ' ' ILE . . . . . 0.831 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 62.6 mt -130.61 119.78 46.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 70' ' ' VAL . . . . . 0.428 HG12 ' HG3' ' A' ' 72' ' ' LYS . 11.0 t -115.69 116.25 51.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.27 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 91.8 mt -98.76 115.11 28.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.562 1.164 . . . . 0.0 109.299 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.428 ' HG3' HG12 ' A' ' 70' ' ' VAL . 2.8 mtpm? -125.77 151.61 46.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 109.295 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.651 ' HD3' HD23 ' A' ' 95' ' ' LEU . 14.4 tptm -124.16 106.07 10.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.358 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 11.0 m95 65.99 -78.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 108.027 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 75' ' ' TYR . . . . . 0.437 ' N ' ' O ' ' A' ' 73' ' ' LYS . 0.9 OUTLIER -151.67 35.3 0.55 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 111.011 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.5 m -123.19 154.23 38.99 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 110.43 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.1 mt -106.22 131.95 54.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.11 . . . . 0.0 109.288 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 3.5 m-30 -103.19 104.51 14.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 0.0 111.024 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 79' ' ' LYS . . . . . 0.409 ' HB2' HG23 ' A' ' 82' ' ' VAL . 2.9 mmtp -53.82 178.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.292 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.9 p30 -92.9 -24.8 18.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 109.279 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 81' ' ' HIS . . . . . 0.494 ' O ' ' CG ' ' A' ' 81' ' ' HIS . 0.2 OUTLIER -95.37 44.1 1.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.106 . . . . 0.0 109.625 -179.959 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.891 HG11 ' CE2' ' A' ' 87' ' ' TYR . 91.9 t -125.73 112.32 30.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.135 . . . . 0.0 109.333 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 97.5 p -80.21 152.72 29.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 0.0 110.004 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 84' ' ' LEU . . . . . 0.563 ' H ' HD22 ' A' ' 84' ' ' LEU . 2.8 mm? -57.96 -25.11 60.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 109.27 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -77.26 -13.41 83.64 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 60.0 m-20 -82.87 -55.47 4.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 0.774 . . . . 0.0 109.312 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 87' ' ' TYR . . . . . 0.891 ' CE2' HG11 ' A' ' 82' ' ' VAL . 1.8 m-85 -77.37 -6.52 53.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 0.0 111.019 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 11.7 mt-10 66.69 24.46 10.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 110.285 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.464 HD13 HD12 ' A' ' 84' ' ' LEU . 24.5 mt -51.88 139.23 8.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 109.291 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 77.7 m-70 -106.02 158.65 16.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.457 1.098 . . . . 0.0 109.585 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -67.28 100.37 0.8 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 92' ' ' GLY . . . . . 0.436 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 118.83 35.53 0.96 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.465 1.103 . . . . 0.0 110.986 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 8.4 tpp -84.76 147.26 26.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 0.759 . . . . 0.0 111.034 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 8.6 m-80 -111.29 106.56 15.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.502 1.126 . . . . 0.0 109.346 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 95' ' ' LEU . . . . . 0.651 HD23 ' HD3' ' A' ' 73' ' ' LYS . 1.4 mt -112.84 148.02 35.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.458 1.099 . . . . 0.0 109.294 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 96' ' ' GLU . . . . . 0.567 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 42.0 mt-10 -71.26 108.05 4.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.265 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 97' ' ' LEU . . . . . 0.783 HD22 ' HB3' ' A' ' 33' ' ' CYS . 7.1 tp -88.45 125.41 34.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.562 1.164 . . . . 0.0 109.304 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 98' ' ' TYR . . . . . 0.567 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 30.0 m-85 -133.86 160.28 38.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 111.001 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 32.9 m-85 -120.3 135.54 54.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.458 1.099 . . . . 0.0 111.03 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 20.4 mm-40 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 110.328 179.982 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 6.0 m -87.36 156.82 19.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 110.409 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 1.8 ttm -105.07 135.08 47.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 110.994 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 14.5 pt -137.01 149.39 26.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.341 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -101.03 130.3 47.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 110.311 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 15.4 m -105.47 167.52 3.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 97.8 t -132.01 99.46 3.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.617 ' HB3' HD22 ' A' ' 97' ' ' LEU . 22.4 m -78.84 105.21 10.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 108.275 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 4.5 m120 -74.9 101.06 4.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 35' ' ' ASP . . . . . 0.68 ' HB3' HD23 ' A' ' 97' ' ' LEU . 2.1 p30 . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.12 . . . . 0.0 109.288 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 17.7 mtmt . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.262 -0.644 . . . . 0.0 109.262 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 41' ' ' VAL . . . . . 0.545 HG23 ' OD2' ' A' ' 35' ' ' ASP . 55.1 t -123.22 118.36 54.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 109.307 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 3.4 mtt180 -100.14 134.27 43.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 110.28 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 55.4 t -135.05 145.54 31.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.116 . . . . 0.0 109.294 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.53 133.8 40.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.535 1.147 . . . . 0.0 109.308 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 45' ' ' CYS . . . . . 0.497 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.3 p -152.47 173.2 15.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 108.293 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 28.0 m-80 -122.42 164.07 18.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.344 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 70.7 p -68.82 -23.72 64.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 0.0 110.375 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 5.3 t70 -69.04 -27.02 65.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 49' ' ' ASP . . . . . 0.446 ' O ' HD22 ' A' ' 84' ' ' LEU . 31.9 m-20 -88.72 137.05 32.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.307 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 11.4 p -92.37 172.36 8.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 110.412 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 40.5 mm -51.38 -44.33 31.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -51.72 -41.32 50.34 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.488 1.117 . . . . 0.0 111.008 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 59.6 m-20 -76.93 -37.92 54.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 0.761 . . . . 0.0 109.27 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 54' ' ' LEU . . . . . 0.497 HD13 ' SG ' ' A' ' 45' ' ' CYS . 34.0 tp -63.37 -46.87 84.52 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.585 ' HA ' HD12 ' A' ' 58' ' ' ILE . 79.6 mttt -52.21 -46.38 65.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.276 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 17.3 mttt -51.52 -48.96 62.79 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.288 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.441 ' O ' ' N ' ' A' ' 60' ' ' ALA . 59.4 mt -56.16 -60.67 3.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.255 -179.934 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.585 HD12 ' HA ' ' A' ' 55' ' ' LYS . 8.8 mt -42.69 -55.0 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 109.329 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 59' ' ' ALA . . . . . 0.61 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -56.83 -37.67 71.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -67.46 -35.54 79.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 0.0 109.318 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.62 -65.96 0.76 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 0.0 110.319 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 43.5 p -58.02 -46.9 84.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.377 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 116.93 -7.08 17.29 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.524 1.14 . . . . 0.0 111.041 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 55.0 p -65.54 -142.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.513 0.772 . . . . 0.0 110.384 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 3.6 mtt180 -129.27 140.74 51.33 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 110.286 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 16.6 p-90 -61.1 -18.02 55.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.561 1.163 . . . . 0.0 107.982 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 2.7 p30 -100.58 18.45 19.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 16.8 mttt -138.34 30.25 2.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.305 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 69' ' ' ILE . . . . . 0.61 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 78.9 mt -131.84 117.09 32.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 6.9 t -110.9 123.06 66.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.485 ' HA ' HD13 ' A' ' 71' ' ' LEU . 2.3 mm? -103.51 114.72 29.2 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 2.7 mttt -126.33 148.46 49.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 3.6 tptp -125.09 97.27 5.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 109.257 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 11.4 m95 64.1 -85.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.135 . . . . 0.0 107.99 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 10.0 m-85 -122.24 -40.32 2.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 111.022 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 3.9 m -64.36 150.98 45.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.348 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 4.0 mp -111.27 145.29 17.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 5.9 m-30 -99.51 108.59 21.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 111.027 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 6.2 mmtp -66.1 169.24 7.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -90.93 -19.75 22.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 109.333 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 6.6 p-80 -95.96 26.39 4.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.606 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.521 HG11 ' CZ ' ' A' ' 87' ' ' TYR . 14.4 t -128.15 120.33 53.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.57 1.169 . . . . 0.0 109.329 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 2.6 p -83.92 157.84 21.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 109.981 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 84' ' ' LEU . . . . . 0.767 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -58.29 -36.62 73.58 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.537 1.148 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -57.14 -16.4 19.11 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.482 1.113 . . . . 0.0 110.961 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 6.6 m-20 -83.1 -46.93 12.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 109.31 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 87' ' ' TYR . . . . . 0.521 ' CZ ' HG11 ' A' ' 82' ' ' VAL . 12.2 m-85 -83.25 1.66 39.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 111.026 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER 49.99 28.41 2.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 110.31 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.767 HD12 HD12 ' A' ' 84' ' ' LEU . 48.4 mt -40.54 158.75 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.262 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 90' ' ' HIS . . . . . 0.418 ' N ' ' CG2' ' A' ' 89' ' ' ILE . 89.7 m-70 -121.56 142.06 50.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.624 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -54.16 120.34 6.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 108.46 -10.78 36.01 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.536 1.148 . . . . 0.0 110.977 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 93' ' ' MET . . . . . 0.407 ' HG3' ' N ' ' A' ' 94' ' ' ASN . 0.7 OUTLIER -40.36 160.28 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 0.771 . . . . 0.0 111.001 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 94' ' ' ASN . . . . . 0.407 ' N ' ' HG3' ' A' ' 93' ' ' MET . 6.8 m120 -133.69 106.12 7.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.305 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 95' ' ' LEU . . . . . 0.7 HD22 ' N ' ' A' ' 95' ' ' LEU . 0.4 OUTLIER -98.48 159.99 14.58 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 96' ' ' GLU . . . . . 0.414 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 0.9 OUTLIER -84.22 110.66 18.72 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.122 . . . . 0.0 110.288 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 97' ' ' LEU . . . . . 0.68 HD23 ' HB3' ' A' ' 35' ' ' ASP . 12.6 tp -90.9 127.17 36.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 109.32 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 98' ' ' TYR . . . . . 0.414 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 23.2 m-85 -142.06 137.4 31.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 111.038 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 44.2 m-85 -96.14 137.93 34.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 110.965 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 11.4 mm-40 . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 110.338 179.963 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.242 -0.651 . . . . 0.0 109.242 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 3.6 m -74.97 154.57 38.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.373 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' MET . . . . . 0.414 ' HG2' ' ND2' ' A' ' 46' ' ' ASN . 0.0 OUTLIER -98.75 126.82 44.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 111.016 179.959 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 29' ' ' ILE . . . . . 0.43 HD11 ' HG ' ' A' ' 84' ' ' LEU . 9.3 pt -136.5 152.45 29.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.445 ' O ' ' N ' ' A' ' 92' ' ' GLY . 0.8 OUTLIER -108.31 131.65 54.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 110.28 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 18.5 m -105.67 167.5 3.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.296 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.1 t -132.99 119.51 37.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 109.287 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.749 ' SG ' HD21 ' A' ' 71' ' ' LEU . 1.8 m -102.39 117.06 33.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 108.317 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 -83.78 99.74 10.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 8.5 p30 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.312 179.989 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.6 mtmt . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 62.4 t -113.9 124.56 70.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 109.331 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 8.4 mtt85 -106.41 127.66 53.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 110.26 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 43' ' ' VAL . . . . . 0.527 HG21 HG12 ' A' ' 58' ' ' ILE . 95.0 t -132.88 147.67 31.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -95.88 135.08 38.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.114 . . . . 0.0 109.329 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 45' ' ' CYS . . . . . 0.599 ' SG ' HD23 ' A' ' 54' ' ' LEU . 1.4 p -152.75 172.42 16.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 108.277 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 46' ' ' ASN . . . . . 0.42 ' O ' HD23 ' A' ' 84' ' ' LEU . 34.9 m-80 -121.46 163.23 19.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 109.322 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 31.3 p -67.28 -17.97 65.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 110.382 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 40.5 t0 -72.37 -25.99 61.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.337 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -88.63 135.74 33.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.302 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 50' ' ' THR . . . . . 0.405 ' O ' ' C ' ' A' ' 51' ' ' ILE . 41.4 p -86.69 161.37 18.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 110.369 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 51' ' ' ILE . . . . . 0.502 ' HA ' HD13 ' A' ' 51' ' ' ILE . 6.2 mm -39.82 -41.95 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.334 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -56.37 -65.99 3.17 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.492 1.12 . . . . 0.0 111.019 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -47.0 -42.33 17.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 0.756 . . . . 0.0 109.298 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 54' ' ' LEU . . . . . 0.838 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -57.96 -67.78 0.31 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.287 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.838 ' N ' HD13 ' A' ' 54' ' ' LEU . 63.2 mttt -37.91 -49.58 1.24 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.32 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 7.1 mttt -44.92 -59.13 2.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.581 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 15.3 mt -47.04 -61.35 1.92 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.113 . . . . 0.0 109.333 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.527 HG12 HG21 ' A' ' 43' ' ' VAL . 82.8 mt -46.76 -60.03 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 59' ' ' ALA . . . . . 0.884 ' HB2' HD12 ' A' ' 69' ' ' ILE . . . -49.11 -25.05 1.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.294 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.581 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -84.11 -35.74 23.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 61' ' ' GLN . . . . . 0.45 ' N ' ' O ' ' A' ' 58' ' ' ILE . 0.8 OUTLIER -71.79 -41.18 68.62 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.47 1.106 . . . . 0.0 110.314 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 30.8 p -81.61 -50.52 9.25 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.43 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 125.86 -17.34 6.8 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.456 1.098 . . . . 0.0 110.999 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 64' ' ' THR . . . . . 0.415 ' OG1' HD11 ' A' ' 69' ' ' ILE . 50.7 p -59.0 -153.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 0.767 . . . . 0.0 110.394 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 2.7 mtt180 -123.56 134.74 53.8 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.514 1.134 . . . . 0.0 110.33 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 11.2 p-90 -57.06 -27.57 61.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 108.005 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.7 p30 -87.31 10.54 16.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.111 . . . . 0.0 109.253 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 2.9 mmtp -133.83 36.48 3.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.266 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 69' ' ' ILE . . . . . 0.884 HD12 ' HB2' ' A' ' 59' ' ' ALA . 93.8 mt -140.58 109.21 2.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.544 1.152 . . . . 0.0 109.341 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 70' ' ' VAL . . . . . 0.443 HG12 ' HG3' ' A' ' 72' ' ' LYS . 8.9 t -104.78 134.52 45.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.269 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.749 HD21 ' SG ' ' A' ' 33' ' ' CYS . 19.4 mt -111.94 114.52 27.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.443 ' HG3' HG12 ' A' ' 70' ' ' VAL . 3.9 mtpt -123.83 145.0 49.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.152 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.631 ' CD ' HD23 ' A' ' 95' ' ' LEU . 2.4 tptp -119.14 97.16 5.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 3.6 m95 68.25 -72.98 0.09 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.502 1.126 . . . . 0.0 107.993 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 75' ' ' TYR . . . . . 0.596 ' CD1' ' N ' ' A' ' 76' ' ' THR . 41.0 p90 -133.85 -44.04 0.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.135 . . . . 0.0 110.985 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 76' ' ' THR . . . . . 0.596 ' N ' ' CD1' ' A' ' 75' ' ' TYR . 0.9 OUTLIER -63.14 139.76 58.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.405 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.6 mp -100.81 145.12 11.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 78' ' ' PHE . . . . . 0.604 ' CG ' ' CE2' ' A' ' 87' ' ' TYR . 5.5 m-30 -102.87 113.74 27.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 110.976 -179.929 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 79' ' ' LYS . . . . . 0.482 ' O ' HG21 ' A' ' 51' ' ' ILE . 3.6 mmtp -61.47 -174.74 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.266 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 3.2 p-10 -90.9 -34.66 15.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 109.327 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -89.94 53.63 2.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.411 1.069 . . . . 0.0 109.559 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 1.046 HG11 ' CE2' ' A' ' 87' ' ' TYR . 76.8 t -128.59 114.31 33.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 109.282 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 83.8 p -81.67 146.79 29.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.98 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 84' ' ' LEU . . . . . 0.608 ' H ' HD22 ' A' ' 84' ' ' LEU . 2.7 mm? -54.32 -24.5 19.45 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.541 1.151 . . . . 0.0 109.283 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -77.94 -15.02 81.7 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.497 1.123 . . . . 0.0 110.98 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 92.1 m-20 -77.55 -56.76 4.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 0.765 . . . . 0.0 109.266 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 87' ' ' TYR . . . . . 1.046 ' CE2' HG11 ' A' ' 82' ' ' VAL . 4.9 m-85 -81.19 -6.16 58.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 111.024 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 67.47 24.05 8.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 0.0 110.311 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.461 HD12 ' CD1' ' A' ' 84' ' ' LEU . 57.3 mt -49.34 130.44 7.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.485 1.116 . . . . 0.0 109.254 -179.935 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 90' ' ' HIS . . . . . 0.421 ' CE1' ' O ' ' A' ' 91' ' ' ASP . 0.0 OUTLIER -93.33 164.03 13.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.63 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 91' ' ' ASP . . . . . 0.421 ' O ' ' CE1' ' A' ' 90' ' ' HIS . 2.7 t0 -70.94 92.31 0.91 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.285 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 92' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 124.0 39.99 0.47 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.495 1.122 . . . . 0.0 110.976 179.942 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 93' ' ' MET . . . . . 0.443 ' CB ' HG23 ' A' ' 89' ' ' ILE . 8.1 tpp -87.64 141.69 28.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 0.775 . . . . 0.0 110.982 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 12.1 m-80 -106.98 107.0 17.8 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 95' ' ' LEU . . . . . 0.631 HD23 ' CD ' ' A' ' 73' ' ' LYS . 1.1 mt -112.33 148.54 34.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 96' ' ' GLU . . . . . 0.51 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 3.9 mm-40 -70.55 110.49 5.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.293 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 97' ' ' LEU . . . . . 0.711 HD12 ' N ' ' A' ' 98' ' ' TYR . 1.4 tp -88.33 123.49 32.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 98' ' ' TYR . . . . . 0.711 ' N ' HD12 ' A' ' 97' ' ' LEU . 25.1 m-85 -132.02 146.27 51.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 110.933 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 99' ' ' TYR . . . . . 0.516 ' CE1' HD11 ' A' ' 97' ' ' LEU . 41.4 m-85 -110.66 132.32 54.29 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 111.022 179.932 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 37.3 mm-40 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.272 -179.965 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 3.8 m -81.81 155.12 25.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 110.418 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' MET . . . . . 0.428 ' CE ' ' N ' ' A' ' 45' ' ' CYS . 0.0 OUTLIER -95.98 134.32 39.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 111.015 -179.973 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 8.1 pt -142.45 139.27 29.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.135 . . . . 0.0 109.313 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -98.28 124.07 42.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 110.28 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.517 HG21 HD21 ' A' ' 54' ' ' LEU . 17.1 m -96.07 167.83 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.28 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.651 HG22 ' HG2' ' A' ' 42' ' ' ARG . 91.3 t -132.53 114.31 22.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.541 1.151 . . . . 0.0 109.298 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 2.2 m -92.12 101.38 13.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 108.3 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 4.6 m-80 -74.15 99.03 3.27 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.471 1.107 . . . . 0.0 109.351 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 35' ' ' ASP . . . . . 0.738 ' HB3' HD12 ' A' ' 97' ' ' LEU . 6.1 p30 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.265 -179.937 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.5 mtmp? . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 72.0 t -119.15 101.47 11.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.128 . . . . 0.0 109.302 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.651 ' HG2' HG22 ' A' ' 32' ' ' VAL . 12.1 mtt-85 -90.43 134.74 34.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 73.4 t -135.36 142.73 38.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.122 . . . . 0.0 109.303 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 44' ' ' LYS . . . . . 0.409 ' HB2' ' CE ' ' A' ' 28' ' ' MET . 0.0 OUTLIER -100.28 125.77 46.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.354 179.953 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 45' ' ' CYS . . . . . 0.907 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.5 p -144.68 173.22 12.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 0.0 108.256 -179.927 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 70.0 m-80 -106.83 158.88 16.66 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 1.104 . . . . 0.0 109.268 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 29.9 p -68.06 -20.77 65.0 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.561 1.163 . . . . 0.0 110.422 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -68.94 -27.48 65.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 49' ' ' ASP . . . . . 0.783 ' O ' HD12 ' A' ' 84' ' ' LEU . 0.3 OUTLIER -87.13 134.05 33.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.334 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 50' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 51' ' ' ILE . 33.3 p -86.81 162.25 17.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.449 1.093 . . . . 0.0 110.425 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 51' ' ' ILE . . . . . 0.401 ' C ' ' O ' ' A' ' 50' ' ' THR . 45.0 mm -40.38 -48.17 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.275 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -49.2 -55.28 12.67 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.51 1.131 . . . . 0.0 110.987 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 39.3 m-20 -61.03 -33.57 73.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 0.753 . . . . 0.0 109.347 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 54' ' ' LEU . . . . . 0.907 HD13 ' SG ' ' A' ' 45' ' ' CYS . 38.0 tp -67.95 -53.95 22.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.355 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.483 ' HA ' HD12 ' A' ' 58' ' ' ILE . 61.6 mttt -45.56 -36.15 4.45 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.305 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 6.3 mttt -59.54 -51.96 67.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.504 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 32.7 mt -55.18 -53.32 57.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.147 . . . . 0.0 109.274 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.483 HD12 ' HA ' ' A' ' 55' ' ' LYS . 14.4 mt -48.08 -59.41 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 109.291 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 59' ' ' ALA . . . . . 0.807 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -53.78 -29.01 38.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.504 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -76.95 -38.33 53.51 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.131 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 61' ' ' GLN . . . . . 0.426 ' N ' ' O ' ' A' ' 57' ' ' LEU . 1.1 mm100 -72.1 -48.68 42.18 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.286 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 36.6 p -76.7 -42.12 42.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.399 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 114.73 -5.96 22.48 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.478 1.112 . . . . 0.0 110.948 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 64' ' ' THR . . . . . 0.546 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 20.4 p -71.49 -166.69 0.2 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 0.743 . . . . 0.0 110.402 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -105.23 136.46 44.71 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.157 . . . . 0.0 110.319 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 21.4 p-90 -58.72 -21.78 55.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 107.994 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 30.9 p30 -96.73 20.22 11.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.152 . . . . 0.0 109.317 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 1.3 mtmt -139.34 28.99 2.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.572 1.17 . . . . 0.0 109.294 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 69' ' ' ILE . . . . . 0.807 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 52.4 mt -132.99 119.32 36.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 0.0 109.3 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 70' ' ' VAL . . . . . 0.468 HG11 ' CE ' ' A' ' 72' ' ' LYS . 15.0 t -114.47 123.81 70.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.35 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.434 HD23 ' HA ' ' A' ' 71' ' ' LEU . 21.5 mt -106.57 114.38 28.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.115 . . . . 0.0 109.285 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.468 ' CE ' HG11 ' A' ' 70' ' ' VAL . 79.6 mttt -114.62 159.64 20.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.51 ' HD3' HD23 ' A' ' 95' ' ' LEU . 14.5 tptm -132.17 94.86 3.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 0.0 109.306 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER 70.65 -71.6 0.13 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 108.037 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -136.94 -44.56 0.57 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 110.989 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.8 m -65.06 147.31 53.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.403 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.4 mp -104.49 139.81 24.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.551 1.157 . . . . 0.0 109.292 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 6.2 m-30 -89.82 116.68 28.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 111.003 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 13.4 mmtt -66.62 172.1 4.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 12.0 p-10 -96.68 4.25 51.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 3.8 p80 -117.87 26.38 9.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.582 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.898 HG11 ' CE2' ' A' ' 87' ' ' TYR . 47.9 t -121.6 130.27 74.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.508 1.13 . . . . 0.0 109.252 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.404 ' OG ' ' OD2' ' A' ' 86' ' ' ASP . 30.2 p -82.23 146.8 29.31 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.46 1.1 . . . . 0.0 110.041 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 84' ' ' LEU . . . . . 0.814 HD23 HD13 ' A' ' 89' ' ' ILE . 1.2 mp -59.81 -26.85 66.09 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 109.271 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -73.49 -24.83 74.08 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.482 1.114 . . . . 0.0 110.972 -179.928 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 86' ' ' ASP . . . . . 0.404 ' OD2' ' OG ' ' A' ' 83' ' ' SER . 59.7 m-20 -69.99 -52.62 22.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 0.75 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 87' ' ' TYR . . . . . 0.898 ' CE2' HG11 ' A' ' 82' ' ' VAL . 5.0 m-85 -74.54 -1.13 20.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 65.18 21.56 12.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.273 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.814 HD13 HD23 ' A' ' 84' ' ' LEU . 84.2 mt -43.25 133.93 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 76.3 m80 -104.0 161.23 14.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.595 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -72.68 109.43 6.3 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 110.94 -7.53 29.37 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.545 1.153 . . . . 0.0 110.96 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 93' ' ' MET . . . . . 0.989 ' SD ' HD21 ' A' ' 95' ' ' LEU . 2.0 ttt -50.03 128.24 18.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 0.754 . . . . 0.0 110.998 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 3.6 m-80 -91.47 132.44 36.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 95' ' ' LEU . . . . . 0.989 HD21 ' SD ' ' A' ' 93' ' ' MET . 0.5 OUTLIER -133.81 150.63 51.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.255 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 96' ' ' GLU . . . . . 0.478 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 65.2 mm-40 -68.86 112.15 5.36 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 110.314 179.925 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 97' ' ' LEU . . . . . 0.738 HD12 ' HB3' ' A' ' 35' ' ' ASP . 1.7 tm? -93.3 140.17 29.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.25 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 98' ' ' TYR . . . . . 0.734 ' H ' HD22 ' A' ' 97' ' ' LEU . 25.9 m-85 -150.33 163.16 39.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.562 1.164 . . . . 0.0 111.035 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 99' ' ' TYR . . . . . 0.433 ' CZ ' HD11 ' A' ' 97' ' ' LEU . 28.5 m-85 -126.49 143.75 51.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.171 . . . . 0.0 111.014 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 27.7 mm-40 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 110.284 -179.981 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 27' ' ' THR . . . . . 0.4 ' O ' HG23 ' A' ' 47' ' ' THR . 2.1 m -95.54 152.68 18.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 110.459 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 28' ' ' MET . . . . . 0.468 ' CE ' ' HB3' ' A' ' 44' ' ' LYS . 0.0 OUTLIER -89.43 133.99 34.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 110.981 -179.94 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 29' ' ' ILE . . . . . 0.465 ' CB ' ' HB3' ' A' ' 91' ' ' ASP . 2.9 pt -151.61 137.07 11.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.344 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -94.6 135.05 36.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.133 . . . . 0.0 110.327 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 11.5 m -106.07 157.6 6.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 89.0 t -118.7 139.72 45.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.824 ' SG ' HD11 ' A' ' 71' ' ' LEU . 2.2 m -125.66 119.48 28.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 108.299 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 35.1 m-80 -95.97 107.55 19.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.284 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.6 mttp . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 69.6 t -96.37 100.43 10.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.455 1.097 . . . . 0.0 109.255 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.96 125.83 35.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.262 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 70.6 t -129.22 139.54 51.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 44' ' ' LYS . . . . . 0.468 ' HB3' ' CE ' ' A' ' 28' ' ' MET . 26.3 mttt -89.5 133.13 34.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.327 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 45' ' ' CYS . . . . . 0.465 ' SG ' HD23 ' A' ' 54' ' ' LEU . 1.2 p -152.47 170.68 19.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 108.285 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 71.1 m-80 -112.39 156.18 22.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.544 1.153 . . . . 0.0 109.314 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 47' ' ' THR . . . . . 0.4 HG23 ' O ' ' A' ' 27' ' ' THR . 20.2 p -69.26 -19.24 63.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 110.421 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 3.3 t0 -69.82 -27.46 64.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 109.331 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 25.9 m-20 -81.53 161.24 23.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.28 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 33.8 p -110.5 160.35 16.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.388 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 51' ' ' ILE . . . . . 0.552 HG22 ' HD2' ' A' ' 55' ' ' LYS . 22.4 mm -40.06 -42.07 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.441 1.088 . . . . 0.0 109.278 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -54.12 -68.25 1.75 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.546 1.154 . . . . 0.0 111.005 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -51.24 -34.5 32.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 0.782 . . . . 0.0 109.324 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 54' ' ' LEU . . . . . 0.871 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.7 OUTLIER -65.64 -66.87 0.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.092 . . . . 0.0 109.288 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.871 ' N ' HD13 ' A' ' 54' ' ' LEU . 69.2 mttt -37.76 -44.4 0.73 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.585 1.178 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 10.2 mttt -50.23 -54.62 19.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.289 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.538 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 20.8 mt -50.05 -59.44 3.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 0.0 109.329 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.563 ' CD1' HD11 ' A' ' 54' ' ' LEU . 47.9 mt -46.48 -59.97 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.402 1.064 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 59' ' ' ALA . . . . . 0.791 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -53.81 -26.72 25.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.538 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -79.48 -35.08 40.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 61' ' ' GLN . . . . . 0.412 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.5 OUTLIER -78.41 -47.18 18.12 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.511 1.132 . . . . 0.0 110.305 179.974 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 16.5 p -75.94 -28.84 58.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.396 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 101.28 -7.65 56.66 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.489 1.118 . . . . 0.0 110.97 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 64' ' ' THR . . . . . 0.674 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 6.5 p -72.52 -176.75 2.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 0.773 . . . . 0.0 110.426 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.69 143.02 28.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.125 . . . . 0.0 110.261 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 23.9 p-90 -65.83 -20.72 66.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 107.969 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 67' ' ' ASN . . . . . 0.415 ' OD1' ' C ' ' A' ' 67' ' ' ASN . 46.9 p30 -93.63 13.85 20.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 8.0 mtmm -134.05 33.0 3.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 69' ' ' ILE . . . . . 0.791 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 90.2 mt -133.41 116.91 26.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 109.354 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.5 t -117.24 117.93 56.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 109.304 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.824 HD11 ' SG ' ' A' ' 33' ' ' CYS . 3.6 mm? -99.05 114.57 27.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.103 . . . . 0.0 109.281 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.6 mtpt -120.83 147.58 45.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.309 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.982 ' HD3' HD23 ' A' ' 95' ' ' LEU . 4.7 tptt -122.38 95.39 4.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.338 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 29.2 m95 66.71 -75.7 0.05 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 108.009 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 75' ' ' TYR . . . . . 0.459 ' N ' ' O ' ' A' ' 73' ' ' LYS . 8.6 t80 -132.63 -43.26 0.92 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 110.951 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.7 m -63.01 144.01 57.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 110.442 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.5 mp -105.19 152.12 7.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.284 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 5.3 m-30 -104.27 121.28 43.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 110.991 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.28 176.07 2.41 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.512 1.132 . . . . 0.0 109.331 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -95.81 -23.94 16.7 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.3 p-80 -101.28 36.52 1.98 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.594 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.6 HG11 ' CE2' ' A' ' 87' ' ' TYR . 57.4 t -127.84 108.99 18.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 82.9 p -67.75 159.81 29.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.155 . . . . 0.0 110.023 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 84' ' ' LEU . . . . . 0.612 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -68.46 -29.23 67.82 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.481 1.113 . . . . 0.0 109.322 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -69.71 -10.06 63.38 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.473 1.108 . . . . 0.0 110.981 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 37.4 m-20 -92.89 -31.19 15.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 0.793 . . . . 0.0 109.303 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 87' ' ' TYR . . . . . 0.6 ' CE2' HG11 ' A' ' 82' ' ' VAL . 2.3 m-85 -91.81 -8.37 46.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 110.984 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER 63.52 36.58 11.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.57 1.169 . . . . 0.0 110.265 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.612 HD12 HD12 ' A' ' 84' ' ' LEU . 51.4 mt -63.59 148.99 11.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 62.1 m-70 -113.1 135.78 53.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 109.565 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 91' ' ' ASP . . . . . 0.465 ' HB3' ' CB ' ' A' ' 29' ' ' ILE . 0.4 OUTLIER -54.09 105.82 0.16 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.243 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 114.87 19.45 6.02 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.45 1.094 . . . . 0.0 110.957 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 93' ' ' MET . . . . . 0.512 ' SD ' HD21 ' A' ' 95' ' ' LEU . 3.4 ttt -77.06 143.99 38.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 0.766 . . . . 0.0 110.995 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 8.1 m-80 -102.32 122.87 45.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 95' ' ' LEU . . . . . 0.982 HD23 ' HD3' ' A' ' 73' ' ' LYS . 1.0 OUTLIER -126.66 160.52 30.51 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.133 . . . . 0.0 109.243 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 1.2 mp0 -83.65 116.85 22.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.494 1.121 . . . . 0.0 110.329 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 97' ' ' LEU . . . . . 0.765 HD22 ' HB3' ' A' ' 33' ' ' CYS . 8.8 tp -94.36 126.71 39.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 98' ' ' TYR . . . . . . . . . . . . . 21.2 m-85 -135.7 141.11 44.88 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.438 1.086 . . . . 0.0 111.017 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 37.7 m-85 -103.85 136.49 43.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.112 . . . . 0.0 110.973 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 18.3 mm-40 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 110.291 179.978 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -93.69 153.55 18.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.383 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -97.08 129.54 44.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 110.998 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 4.7 pt -143.55 144.06 23.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -104.38 129.62 52.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 110.288 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 35.8 m -100.2 175.12 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 94.7 t -132.95 116.82 27.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 109.282 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.644 ' HB3' HD22 ' A' ' 97' ' ' LEU . 1.8 m -95.99 107.88 20.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 108.307 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.7 m-80 -77.47 99.93 5.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 35' ' ' ASP . . . . . 0.568 ' HB3' HD23 ' A' ' 97' ' ' LEU . 1.6 p30 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.315 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 29.4 t -130.14 125.87 60.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 23.1 mtt180 -103.76 134.6 46.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 110.301 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 43' ' ' VAL . . . . . 0.418 HG11 ' HB3' ' A' ' 57' ' ' LEU . 57.1 t -133.8 138.34 50.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 109.314 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.19 132.84 34.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.325 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.3 p -152.52 172.94 15.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 108.315 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 15.4 m-80 -122.84 163.33 20.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.11 . . . . 0.0 109.281 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 18.1 p -73.54 -21.49 60.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 110.427 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -70.81 -26.89 63.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 0.0 109.309 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 21.2 m-20 -82.29 159.42 23.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 21.0 p -108.81 161.96 14.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.112 . . . . 0.0 110.406 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 51' ' ' ILE . . . . . 0.507 HG22 ' HD2' ' A' ' 55' ' ' LYS . 19.8 mm -44.66 -34.68 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -58.26 -55.72 29.12 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.513 1.133 . . . . 0.0 110.972 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -63.95 -29.31 70.48 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.53 0.782 . . . . 0.0 109.311 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 54' ' ' LEU . . . . . 0.493 HD23 HD13 ' A' ' 51' ' ' ILE . 24.3 tp -69.47 -58.49 3.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 109.269 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.507 ' HD2' HG22 ' A' ' 51' ' ' ILE . 52.6 mttt -43.59 -50.69 7.25 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.103 . . . . 0.0 109.303 -179.94 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 4.4 mttm -47.97 -58.46 4.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 179.943 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.551 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 13.3 mt -42.69 -63.57 0.76 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 5.5 mt -42.01 -64.31 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.132 . . . . 0.0 109.302 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 59' ' ' ALA . . . . . 0.795 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -49.63 -33.36 15.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.118 . . . . 0.0 109.365 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.551 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -72.69 -35.46 67.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 61' ' ' GLN . . . . . 0.434 ' N ' ' O ' ' A' ' 57' ' ' LEU . 1.7 mm100 -77.37 -53.4 7.72 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.493 1.121 . . . . 0.0 110.323 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 48.4 p -71.63 -39.84 70.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.389 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 63' ' ' GLY . . . . . 0.432 ' N ' ' O ' ' A' ' 59' ' ' ALA . . . 110.02 -1.47 30.03 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.513 1.133 . . . . 0.0 110.995 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 64' ' ' THR . . . . . 0.639 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 18.4 p -75.11 -167.04 0.55 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 0.784 . . . . 0.0 110.41 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 1.1 mpp_? -105.88 133.75 50.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 110.31 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 66' ' ' TRP . . . . . 0.4 ' HA ' HD12 ' A' ' 69' ' ' ILE . 15.1 p-90 -58.48 -23.23 57.33 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 7.8 p30 -88.6 3.15 51.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.158 . . . . 0.0 109.279 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 3.2 mmmt -126.45 35.74 4.6 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 69' ' ' ILE . . . . . 0.795 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 64.3 mt -136.9 120.97 23.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.269 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 70' ' ' VAL . . . . . 0.624 HG11 ' HE3' ' A' ' 72' ' ' LYS . 3.2 t -118.4 125.29 74.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.315 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.609 HD11 ' SG ' ' A' ' 33' ' ' CYS . 3.9 mm? -103.32 114.8 29.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.624 ' HE3' HG11 ' A' ' 70' ' ' VAL . 51.6 mttt -121.43 147.37 45.82 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.565 1.165 . . . . 0.0 109.308 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.532 ' HD3' HD23 ' A' ' 95' ' ' LEU . 8.0 tptt -123.74 97.9 5.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 21.8 m95 64.68 -83.16 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 75' ' ' TYR . . . . . 0.495 ' CD1' ' N ' ' A' ' 76' ' ' THR . 46.0 p90 -124.12 -40.31 2.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 111.029 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 76' ' ' THR . . . . . 0.495 ' N ' ' CD1' ' A' ' 75' ' ' TYR . 1.2 m -63.22 154.27 31.92 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 110.425 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.7 mp -118.26 144.43 26.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 78' ' ' PHE . . . . . 0.427 ' CD1' ' CE2' ' A' ' 87' ' ' TYR . 8.0 m-30 -99.88 130.29 46.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 110.994 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 30.0 mmtt -70.82 175.81 4.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.085 . . . . 0.0 109.315 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -97.54 1.42 48.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.5 p-80 -132.33 43.83 2.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.592 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.558 HG11 ' CE2' ' A' ' 87' ' ' TYR . 16.9 t -127.7 127.51 68.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 60.2 p -76.86 151.27 35.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.963 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 84' ' ' LEU . . . . . 0.679 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -61.89 -31.28 71.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.255 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -67.73 -14.36 65.03 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.49 1.119 . . . . 0.0 111.053 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 79.0 m-20 -78.27 -42.6 30.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 0.754 . . . . 0.0 109.291 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 87' ' ' TYR . . . . . 0.558 ' CE2' HG11 ' A' ' 82' ' ' VAL . 11.0 m-85 -89.2 7.44 35.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 111.016 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 26.5 mt-10 53.6 36.25 23.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 110.259 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.679 HD12 HD12 ' A' ' 84' ' ' LEU . 96.8 mt -61.01 152.7 5.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.154 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 32.0 m-70 -111.76 -177.61 3.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 109.613 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -93.95 101.23 13.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 116.22 12.74 8.81 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.508 1.13 . . . . 0.0 111.016 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 93' ' ' MET . . . . . 0.584 ' SD ' HD21 ' A' ' 95' ' ' LEU . 3.6 ttt -62.13 151.93 34.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 0.768 . . . . 0.0 111.027 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 94' ' ' ASN . . . . . 0.418 ' N ' ' HG2' ' A' ' 93' ' ' MET . 6.7 m-80 -111.54 122.35 47.6 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 95' ' ' LEU . . . . . 0.584 HD21 ' SD ' ' A' ' 93' ' ' MET . 0.9 OUTLIER -122.87 170.02 10.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.268 179.988 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 96' ' ' GLU . . . . . 0.403 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 4.9 mm-40 -97.92 112.3 24.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 110.348 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 97' ' ' LEU . . . . . 0.644 HD22 ' HB3' ' A' ' 33' ' ' CYS . 3.9 tp -89.52 129.1 36.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.277 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 98' ' ' TYR . . . . . 0.48 ' N ' HD12 ' A' ' 97' ' ' LEU . 20.4 m-85 -138.42 147.97 43.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.084 . . . . 0.0 110.996 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 50.1 m-85 -110.06 136.98 48.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.138 . . . . 0.0 110.981 -179.942 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 14.3 mm100 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.298 179.978 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -72.72 153.36 41.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.419 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' MET . . . . . 0.415 ' HB2' ' HE3' ' A' ' 28' ' ' MET . 1.4 ttm -105.99 130.32 53.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 110.992 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 20.7 pt -139.07 146.38 26.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.404 ' O ' ' N ' ' A' ' 92' ' ' GLY . 2.3 tt0 -99.06 127.92 45.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.301 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 15.7 m -100.57 161.72 3.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 60.0 t -127.21 128.35 70.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.477 1.111 . . . . 0.0 109.264 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 33.4 m -116.36 134.61 54.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 108.265 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 41.3 m-80 -110.04 99.92 8.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 3.7 p30 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 -179.974 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 30.0 mtmt . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 55.5 t -104.02 98.14 6.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -87.27 115.35 24.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.291 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 70.4 t -117.9 141.0 38.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.335 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.3 133.14 35.67 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 45' ' ' CYS . . . . . 0.477 ' SG ' HD23 ' A' ' 54' ' ' LEU . 1.5 p -152.24 173.08 15.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 108.243 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 57.2 m-80 -115.48 159.98 20.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 36.7 p -67.2 -23.78 65.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.152 . . . . 0.0 110.377 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 6.9 t0 -69.04 -27.43 65.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 109.31 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -80.8 130.05 34.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.152 . . . . 0.0 109.295 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 8.5 p -79.51 171.63 14.9 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.108 . . . . 0.0 110.39 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 51' ' ' ILE . . . . . 0.469 ' HA ' HD13 ' A' ' 51' ' ' ILE . 7.7 mm -52.8 -41.7 40.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -57.05 -58.9 12.21 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.464 1.103 . . . . 0.0 111.022 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -54.99 -36.12 65.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 0.772 . . . . 0.0 109.27 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 54' ' ' LEU . . . . . 0.832 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -64.31 -67.9 0.4 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 -179.962 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.832 ' N ' HD13 ' A' ' 54' ' ' LEU . 60.1 mttt -38.06 -45.1 0.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.293 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 5.8 mttt -49.39 -53.91 20.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.326 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.55 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 22.1 mt -49.54 -60.56 2.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.438 ' CD1' HD11 ' A' ' 54' ' ' LEU . 35.2 mt -43.09 -63.18 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 59' ' ' ALA . . . . . 0.892 ' HB1' ' O ' ' A' ' 64' ' ' THR . . . -52.08 -31.52 30.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.55 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -72.93 -35.11 66.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 61' ' ' GLN . . . . . 0.436 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.3 OUTLIER -77.52 -74.39 0.26 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 110.292 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 62' ' ' THR . . . . . 0.435 HG23 ' H ' ' A' ' 62' ' ' THR . 53.0 p -51.18 -37.04 44.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 110.423 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 113.35 -8.23 24.64 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.458 1.099 . . . . 0.0 111.008 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 64' ' ' THR . . . . . 0.892 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 1.6 p -68.03 -179.91 1.34 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 0.749 . . . . 0.0 110.461 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.24 139.07 39.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 110.319 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 7.0 p-90 -61.52 -23.87 66.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 108.029 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 13.6 p30 -82.85 -15.04 53.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 9.5 mmtt -111.77 35.78 3.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 0.0 109.304 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 69' ' ' ILE . . . . . 0.838 HD12 ' HB2' ' A' ' 59' ' ' ALA . 80.1 mt -137.32 126.82 36.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.8 t -126.75 123.24 62.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.514 1.134 . . . . 0.0 109.264 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 34.1 mt -101.24 114.8 29.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 1.1 mtpm? -123.78 150.85 43.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.27 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 75' ' ' TYR . 3.7 tptt -124.78 97.59 5.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.118 . . . . 0.0 109.305 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 20.8 m95 66.49 -76.82 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.135 . . . . 0.0 107.991 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 75' ' ' TYR . . . . . 0.451 ' N ' ' O ' ' A' ' 73' ' ' LYS . 24.5 t80 -131.72 -43.61 1.0 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 110.944 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 3.0 m -63.44 149.14 46.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 110.442 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.9 mp -108.22 149.7 11.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.456 1.097 . . . . 0.0 109.265 -179.922 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 5.9 m-30 -93.73 125.05 38.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 111.007 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 10.6 mmtt -76.65 179.79 5.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.264 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -97.56 -38.98 9.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 15.7 p-80 -71.29 -8.71 55.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.626 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.5 HG13 ' CB ' ' A' ' 86' ' ' ASP . 85.3 t -101.97 107.31 21.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 77.5 p -84.09 -171.84 3.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 0.0 110.044 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 84' ' ' LEU . . . . . 0.838 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -72.23 -30.08 64.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 109.334 179.935 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -63.61 -16.69 59.15 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.512 1.132 . . . . 0.0 111.009 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 86' ' ' ASP . . . . . 0.5 ' CB ' HG13 ' A' ' 82' ' ' VAL . 1.9 m-20 -90.31 -40.48 12.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.447 0.733 . . . . 0.0 109.279 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 87' ' ' TYR . . . . . . . . . . . . . 10.2 m-85 -90.31 -2.74 58.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 110.978 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 88' ' ' GLU . . . . . 0.457 ' N ' ' O ' ' A' ' 84' ' ' LEU . 3.1 mt-10 46.58 34.31 2.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.137 . . . . 0.0 110.294 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.838 HD12 HD12 ' A' ' 84' ' ' LEU . 46.6 mt -44.27 146.68 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.135 . . . . 0.0 109.306 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 46.0 m-70 -98.82 146.98 25.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.602 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 3.0 t0 -62.09 91.66 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 92' ' ' GLY . . . . . 0.404 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 119.92 37.17 0.78 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.496 1.123 . . . . 0.0 111.02 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 93' ' ' MET . . . . . 0.679 ' SD ' HD21 ' A' ' 95' ' ' LEU . 4.0 ttt -89.3 130.31 35.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.554 0.796 . . . . 0.0 110.984 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 4.7 m-80 -89.55 127.46 35.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 95' ' ' LEU . . . . . 0.679 HD21 ' SD ' ' A' ' 93' ' ' MET . 2.0 mt -126.86 166.65 17.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.535 1.147 . . . . 0.0 109.267 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 96' ' ' GLU . . . . . 0.544 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 46.8 mt-10 -91.3 109.74 21.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 110.307 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 97' ' ' LEU . . . . . 0.474 HD12 ' N ' ' A' ' 98' ' ' TYR . 6.5 tp -93.12 126.04 38.02 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 1.099 . . . . 0.0 109.322 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 98' ' ' TYR . . . . . 0.544 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 25.3 m-85 -135.6 153.78 51.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 110.974 -179.93 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 47.5 m-85 -111.36 136.98 49.71 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 110.984 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 14.1 mm-40 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.307 -179.995 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 11.0 m -94.02 157.52 16.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 110.373 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -101.57 132.06 47.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 29' ' ' ILE . . . . . 0.589 HD12 HG22 ' A' ' 89' ' ' ILE . 10.7 pt -136.76 146.51 28.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.442 ' O ' ' N ' ' A' ' 92' ' ' GLY . 2.4 tt0 -108.31 127.31 53.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 110.301 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 15.2 m -100.15 166.73 2.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.128 . . . . 0.0 109.321 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 89.0 t -126.68 99.18 5.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.729 ' HB3' HD22 ' A' ' 97' ' ' LEU . 98.2 m -79.55 106.61 11.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.44 1.088 . . . . 0.0 108.361 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 11.8 m-80 -78.13 102.01 7.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 16.3 p30 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.285 179.998 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.5 mtmp? . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 39.3 t -130.52 117.12 38.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.279 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 52.0 mtm180 -99.59 123.4 43.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.295 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 56.3 t -125.56 141.37 45.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.267 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 17.9 mttt -83.9 138.33 33.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -152.74 170.38 20.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 108.317 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 46' ' ' ASN . . . . . 0.684 ' O ' HD23 ' A' ' 84' ' ' LEU . 5.0 m-80 -128.13 170.7 12.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 41.4 p -77.38 -21.72 52.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.094 . . . . 0.0 110.386 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -68.76 -19.47 64.32 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 49' ' ' ASP . . . . . 0.445 ' OD1' ' N ' ' A' ' 50' ' ' THR . 0.0 OUTLIER -93.14 168.78 10.88 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 50' ' ' THR . . . . . 0.445 ' N ' ' OD1' ' A' ' 49' ' ' ASP . 9.2 p -123.99 170.86 10.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 110.36 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 30.0 mm -44.46 -44.64 2.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.133 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -55.56 -59.4 10.58 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.518 1.136 . . . . 0.0 110.987 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 17.4 m-20 -55.56 -41.41 73.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 0.785 . . . . 0.0 109.326 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 54' ' ' LEU . . . . . . . . . . . . . 18.2 tp -60.04 -57.69 11.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.258 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.515 ' HA ' HD12 ' A' ' 58' ' ' ILE . 86.1 mttt -46.72 -46.89 20.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.459 ' HG2' ' CB ' ' A' ' 66' ' ' TRP . 54.8 mttt -49.16 -57.67 6.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.334 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.5 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 72.2 mt -48.43 -56.94 6.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 109.258 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.515 HD12 ' HA ' ' A' ' 55' ' ' LYS . 6.1 mt -44.86 -57.2 0.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.269 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 59' ' ' ALA . . . . . 0.775 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -56.78 -29.9 63.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.541 1.151 . . . . 0.0 109.315 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.5 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -74.67 -40.88 61.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -72.16 -55.22 7.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.265 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 29.3 p -65.71 -54.05 32.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 110.353 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 126.81 -12.48 6.9 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.484 1.115 . . . . 0.0 110.992 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 62.7 p -66.06 -154.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 0.778 . . . . 0.0 110.42 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -117.31 142.33 47.22 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 0.0 110.305 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 66' ' ' TRP . . . . . 0.459 ' CB ' ' HG2' ' A' ' 56' ' ' LYS . 19.0 p-90 -62.69 -17.01 59.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.155 . . . . 0.0 107.991 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.1 p-10 -99.23 14.74 28.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.123 . . . . 0.0 109.28 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 6.1 mtmm -136.61 34.42 2.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.268 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 69' ' ' ILE . . . . . 0.775 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 56.7 mt -134.61 111.79 14.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 109.282 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 70' ' ' VAL . . . . . 0.458 HG12 ' HG3' ' A' ' 72' ' ' LYS . 3.9 t -109.4 117.71 55.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.41 HD23 ' HA ' ' A' ' 71' ' ' LEU . 48.6 mt -99.75 114.87 28.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.322 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.458 ' HG3' HG12 ' A' ' 70' ' ' VAL . 8.1 mttt -120.85 148.69 43.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.153 . . . . 0.0 109.292 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.907 ' HD3' HD23 ' A' ' 95' ' ' LEU . 7.2 tptt -121.66 98.15 5.83 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.555 1.159 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 32.3 m95 65.44 -78.87 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.015 -1.105 . . . . 0.0 108.015 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 75' ' ' TYR . . . . . 0.449 ' N ' ' O ' ' A' ' 73' ' ' LYS . 2.0 t80 -147.16 35.29 0.9 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 111.007 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 49.0 m -122.97 154.34 38.54 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.102 . . . . 0.0 110.367 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.7 mp -115.55 124.73 72.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.283 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 6.0 m-30 -94.97 126.63 40.44 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 110.986 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 7.7 mmtp -79.59 -179.77 7.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 0.0 109.339 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -97.84 -22.85 16.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 81' ' ' HIS . . . . . 0.777 ' CE1' HG23 ' A' ' 82' ' ' VAL . 0.1 OUTLIER -77.92 -17.79 56.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.48 1.112 . . . . 0.0 109.576 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.777 HG23 ' CE1' ' A' ' 81' ' ' HIS . 39.9 t -88.78 122.14 39.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 109.35 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.4 ' HA ' ' HA ' ' A' ' 50' ' ' THR . 17.2 p -91.82 177.97 6.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 110.043 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 84' ' ' LEU . . . . . 0.92 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -71.95 -35.87 69.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -179.968 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -58.65 -18.65 39.07 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.49 1.119 . . . . 0.0 111.004 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -87.25 -42.44 12.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 0.778 . . . . 0.0 109.274 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 87' ' ' TYR . . . . . 0.563 ' CE2' HG11 ' A' ' 82' ' ' VAL . 4.3 m-85 -86.51 -2.68 58.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.559 1.162 . . . . 0.0 111.009 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 88' ' ' GLU . . . . . 0.429 ' N ' ' O ' ' A' ' 84' ' ' LEU . 0.2 OUTLIER 49.46 30.09 3.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 110.284 179.977 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.92 HD12 HD12 ' A' ' 84' ' ' LEU . 40.6 mt -40.42 147.26 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 109.302 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 63.1 m-70 -110.62 136.52 49.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.464 1.102 . . . . 0.0 109.613 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 2.1 t0 -53.52 100.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.567 1.167 . . . . 0.0 109.302 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 92' ' ' GLY . . . . . 0.442 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 117.44 32.86 1.4 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.535 1.147 . . . . 0.0 111.016 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 93' ' ' MET . . . . . 0.853 ' SD ' HD21 ' A' ' 95' ' ' LEU . 5.2 ttm -85.97 127.64 34.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 0.744 . . . . 0.0 110.991 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 5.8 m-80 -87.53 118.26 26.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.444 1.09 . . . . 0.0 109.283 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 95' ' ' LEU . . . . . 0.907 HD23 ' HD3' ' A' ' 73' ' ' LYS . 0.6 OUTLIER -124.17 152.38 42.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 5.9 mt-10 -81.08 114.15 19.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.307 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 97' ' ' LEU . . . . . 0.729 HD22 ' HB3' ' A' ' 33' ' ' CYS . 4.8 tp -90.14 125.21 35.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 98' ' ' TYR . . . . . 0.649 ' N ' HD12 ' A' ' 97' ' ' LEU . 13.7 m-85 -131.28 147.55 52.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 111.009 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 54.1 m-85 -111.72 135.49 52.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.566 1.166 . . . . 0.0 110.966 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 18.6 mm-40 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.113 . . . . 0.0 110.326 -179.995 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 3.6 m -89.43 156.56 18.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.155 . . . . 0.0 110.397 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 1.2 ttm -103.01 138.38 39.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 110.983 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 11.7 pt -146.25 147.55 18.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 109.329 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -100.39 127.54 46.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.324 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 11.9 m -102.56 158.54 4.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 109.281 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.606 HG22 ' HG2' ' A' ' 42' ' ' ARG . 97.7 t -125.34 118.12 51.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.551 1.157 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.737 ' SG ' HD11 ' A' ' 71' ' ' LEU . 2.0 m -105.0 111.79 24.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.489 1.118 . . . . 0.0 108.326 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 7.8 m-80 -83.03 99.96 10.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.105 . . . . 0.0 109.273 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 35' ' ' ASP . . . . . 0.454 ' HB3' HD23 ' A' ' 97' ' ' LEU . 15.0 p30 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.1 . . . . 0.0 109.291 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 5.8 mtmt . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 90.8 t -128.98 119.4 49.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.32 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.606 ' HG2' HG22 ' A' ' 32' ' ' VAL . 51.7 mtp180 -103.21 121.47 42.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.115 . . . . 0.0 110.306 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 54.8 t -126.49 137.5 57.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.133 . . . . 0.0 109.291 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 16.6 mttt -95.55 132.26 40.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.443 1.09 . . . . 0.0 109.304 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 45' ' ' CYS . . . . . 0.572 ' SG ' HD23 ' A' ' 54' ' ' LEU . 1.3 p -147.65 173.03 13.13 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 108.295 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 71.3 m-80 -112.84 155.2 25.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.333 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 66.4 p -64.03 -24.06 67.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.143 . . . . 0.0 110.368 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -69.62 -27.49 65.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 15.7 m-20 -79.26 133.55 36.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 0.0 109.284 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 32.8 p -82.98 163.81 20.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 110.413 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 51' ' ' ILE . . . . . 0.492 ' HA ' HD13 ' A' ' 51' ' ' ILE . 6.1 mm -46.73 -41.35 5.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -56.25 -59.96 9.78 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.51 1.131 . . . . 0.0 110.981 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 8.2 m-20 -55.27 -34.18 63.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 0.76 . . . . 0.0 109.262 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 54' ' ' LEU . . . . . 0.833 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -65.18 -67.75 0.41 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.833 ' N ' HD13 ' A' ' 54' ' ' LEU . 67.9 mttt -38.23 -45.94 1.02 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 109.34 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 45.7 mttt -47.95 -52.91 17.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.122 . . . . 0.0 109.328 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.541 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 12.0 mt -51.95 -61.02 2.52 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 109.257 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.479 ' CD1' HD11 ' A' ' 54' ' ' LEU . 68.2 mt -45.43 -62.84 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 109.314 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 59' ' ' ALA . . . . . 0.682 ' HB2' HD12 ' A' ' 69' ' ' ILE . . . -47.0 -32.52 3.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.541 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -76.18 -42.64 45.79 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 61' ' ' GLN . . . . . 0.416 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.6 OUTLIER -67.0 -38.57 86.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 110.286 -179.99 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 19.9 p -79.5 -65.18 1.03 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.131 . . . . 0.0 110.429 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 138.03 -13.08 3.6 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.463 1.102 . . . . 0.0 110.997 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 64' ' ' THR . . . . . 0.419 HG23 ' H ' ' A' ' 64' ' ' THR . 13.9 p -71.23 -141.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 0.77 . . . . 0.0 110.377 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 65' ' ' ARG . . . . . 0.406 ' HB3' ' ND2' ' A' ' 67' ' ' ASN . 3.6 mpp_? -132.05 146.98 52.41 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.512 1.132 . . . . 0.0 110.29 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 21.4 p-90 -64.02 -22.52 66.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 107.998 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 67' ' ' ASN . . . . . 0.406 ' ND2' ' HB3' ' A' ' 65' ' ' ARG . 11.6 p30 -85.31 -4.45 59.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.328 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -117.83 35.43 4.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 109.308 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 69' ' ' ILE . . . . . 0.682 HD12 ' HB2' ' A' ' 59' ' ' ALA . 91.6 mt -138.09 122.64 22.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 109.308 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 70' ' ' VAL . . . . . 0.418 ' N ' ' O ' ' A' ' 98' ' ' TYR . 3.7 t -120.95 124.44 72.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.737 HD11 ' SG ' ' A' ' 33' ' ' CYS . 3.3 mm? -106.55 114.53 28.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 109.305 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 10.1 mtpt -120.87 150.2 41.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.306 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.431 ' O ' ' N ' ' A' ' 75' ' ' TYR . 6.2 tptt -127.42 94.13 3.9 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.093 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 21.9 m95 65.51 -80.47 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 75' ' ' TYR . . . . . 0.431 ' N ' ' O ' ' A' ' 73' ' ' LYS . 38.9 t80 -125.55 -42.63 1.94 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 110.996 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 3.7 m -63.65 154.06 34.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 110.37 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.0 mt -118.03 128.47 75.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.122 . . . . 0.0 109.316 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 7.0 m-30 -75.2 110.95 9.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.979 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 21.1 mmtm -66.45 -179.39 0.81 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 109.285 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -97.68 -30.19 12.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 109.35 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 52.2 p-80 -80.09 -10.75 59.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 0.0 109.631 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 82' ' ' VAL . . . . . . . . . . . . . 41.2 t -101.45 104.0 15.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 12.0 p -75.93 -164.66 0.38 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 110.015 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 84' ' ' LEU . . . . . 0.963 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -81.66 -35.68 29.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -60.64 -16.52 45.36 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.506 1.129 . . . . 0.0 111.02 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 20.2 m-20 -93.19 -28.76 16.09 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 0.786 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 87' ' ' TYR . . . . . . . . . . . . . 2.4 m-85 -97.59 -4.71 37.1 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.555 1.16 . . . . 0.0 111.001 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 88' ' ' GLU . . . . . 0.432 ' N ' ' O ' ' A' ' 84' ' ' LEU . 44.8 mt-10 54.02 28.07 8.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 110.301 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.963 HD12 HD12 ' A' ' 84' ' ' LEU . 18.8 mt -43.1 153.57 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 109.284 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 35.4 m-70 -109.97 142.91 40.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.609 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 91' ' ' ASP . . . . . 0.403 ' CG ' ' O ' ' A' ' 91' ' ' ASP . 7.5 p-10 -61.81 106.52 0.7 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 114.37 15.18 8.43 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.534 1.147 . . . . 0.0 110.997 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 93' ' ' MET . . . . . 0.809 ' SD ' HD11 ' A' ' 95' ' ' LEU . 3.6 ttt -67.95 155.84 38.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 0.794 . . . . 0.0 111.02 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -126.7 113.92 17.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 95' ' ' LEU . . . . . 0.809 HD11 ' SD ' ' A' ' 93' ' ' MET . 0.0 OUTLIER -108.4 -179.98 4.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 0.0 109.336 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 96' ' ' GLU . . . . . 0.564 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 5.8 mm-40 -96.61 111.34 23.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.28 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 97' ' ' LEU . . . . . 0.558 HD12 ' N ' ' A' ' 98' ' ' TYR . 7.1 tp -91.62 125.32 36.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 98' ' ' TYR . . . . . 0.564 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 21.9 m-85 -139.7 140.81 36.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 111.021 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 69.9 m-85 -103.62 135.77 44.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 110.995 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 15.9 mm-40 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.135 . . . . 0.0 110.26 -179.974 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 27' ' ' THR . . . . . 0.743 ' O ' HG23 ' A' ' 47' ' ' THR . 2.5 m -69.88 153.61 43.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 110.409 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 28' ' ' MET . . . . . 0.474 ' CE ' ' HB2' ' A' ' 44' ' ' LYS . 0.0 OUTLIER -89.17 133.68 34.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 111.042 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 5.2 pt -143.72 136.1 23.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 109.276 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -100.42 128.61 46.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.668 HG21 HD21 ' A' ' 54' ' ' LEU . 7.4 m -98.96 157.21 3.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.444 HG11 ' CD ' ' A' ' 40' ' ' LYS . 80.7 t -125.93 112.49 30.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.319 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.9 ' SG ' HD21 ' A' ' 71' ' ' LEU . 1.8 m -95.3 122.22 37.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 108.274 -179.933 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 32.0 m-80 -105.65 101.26 10.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.582 1.176 . . . . 0.0 109.317 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 35' ' ' ASP . . . . . 0.491 ' HB3' HD23 ' A' ' 97' ' ' LEU . 2.5 p-10 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.445 1.09 . . . . 0.0 109.339 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 40' ' ' LYS . . . . . 0.444 ' CD ' HG11 ' A' ' 32' ' ' VAL . 26.5 mtmt . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 75.7 t -126.6 99.37 5.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.5 mtp85 -85.05 125.81 33.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.277 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 43' ' ' VAL . . . . . 0.413 HG21 ' CG1' ' A' ' 58' ' ' ILE . 77.0 t -127.76 142.44 43.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.345 179.944 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 44' ' ' LYS . . . . . 0.474 ' HB2' ' CE ' ' A' ' 28' ' ' MET . 0.0 OUTLIER -90.52 131.22 36.38 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.254 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.3 p -152.62 173.13 15.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.098 . . . . 0.0 108.289 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 31.5 m-20 -119.84 168.22 11.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 109.309 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 47' ' ' THR . . . . . 0.743 HG23 ' O ' ' A' ' 27' ' ' THR . 43.9 p -78.87 -15.25 58.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 110.388 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -72.85 -27.22 61.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.29 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 49' ' ' ASP . . . . . 0.485 ' O ' HD12 ' A' ' 84' ' ' LEU . 0.0 OUTLIER -82.29 172.59 12.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.287 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 50' ' ' THR . . . . . 0.445 ' N ' ' OD1' ' A' ' 49' ' ' ASP . 25.2 p -125.45 165.44 18.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.441 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 51' ' ' ILE . . . . . 0.69 HG22 ' HD2' ' A' ' 55' ' ' LYS . 42.7 mm -40.02 -42.24 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -56.49 -69.73 1.19 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.477 1.11 . . . . 0.0 111.018 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 73.3 m-20 -50.06 -34.41 21.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 0.755 . . . . 0.0 109.327 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 54' ' ' LEU . . . . . 0.884 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.7 OUTLIER -65.38 -67.06 0.47 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 109.273 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.884 ' N ' HD13 ' A' ' 54' ' ' LEU . 63.0 mttt -37.71 -45.11 0.77 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 8.2 mttt -49.26 -55.36 12.92 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 109.294 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.54 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 15.7 mt -48.53 -65.17 0.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.572 HD12 ' CD1' ' A' ' 54' ' ' LEU . 8.1 mt -44.56 -58.72 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 109.319 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 59' ' ' ALA . . . . . 0.952 ' HB2' HD12 ' A' ' 69' ' ' ILE . . . -51.98 -30.98 27.28 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.287 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.54 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -75.96 -38.25 57.74 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -73.58 -53.62 10.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 110.291 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 24.6 p -60.9 -54.87 39.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.15 . . . . 0.0 110.414 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 126.67 -8.53 7.31 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.478 1.111 . . . . 0.0 110.997 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 43.6 p -72.96 -145.42 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 0.752 . . . . 0.0 110.415 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -131.01 145.23 51.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 110.302 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 17.5 p-90 -65.02 -16.67 63.7 Favored 'General case' 0 C--N 1.324 -0.503 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 30.6 p30 -97.01 9.29 42.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.45 1.094 . . . . 0.0 109.293 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 2.4 mtmm -134.92 37.61 3.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 69' ' ' ILE . . . . . 0.952 HD12 ' HB2' ' A' ' 59' ' ' ALA . 98.7 mt -138.38 117.97 14.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 109.258 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 70' ' ' VAL . . . . . 0.538 HG23 ' CD ' ' A' ' 100' ' ' GLN . 6.5 t -112.55 110.63 32.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.9 HD21 ' SG ' ' A' ' 33' ' ' CYS . 27.0 mt -95.98 114.7 26.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.355 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 20.0 mttt -123.56 152.47 41.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.463 ' HB2' ' CE2' ' A' ' 78' ' ' PHE . 1.3 tptp -126.15 100.12 6.18 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 29.7 m95 63.62 -82.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 108.035 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 75' ' ' TYR . . . . . 0.435 ' N ' ' O ' ' A' ' 73' ' ' LYS . 1.2 t80 -141.38 31.76 1.7 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 110.995 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 1.5 m -121.8 147.68 45.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.444 1.09 . . . . 0.0 110.406 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.5 mt -107.16 122.11 60.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 78' ' ' PHE . . . . . 0.463 ' CE2' ' HB2' ' A' ' 73' ' ' LYS . 8.8 m-85 -84.78 113.73 21.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 110.983 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 79' ' ' LYS . . . . . 0.435 ' CB ' ' CE1' ' A' ' 81' ' ' HIS . 23.0 mmtt -79.97 155.7 27.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -82.07 -24.91 34.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 81' ' ' HIS . . . . . 0.444 ' ND1' HG23 ' A' ' 82' ' ' VAL . 16.4 p80 -74.91 -17.15 60.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.601 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.558 ' CG1' ' CE2' ' A' ' 87' ' ' TYR . 17.9 t -97.29 130.41 45.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.15 . . . . 0.0 109.259 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -80.33 168.26 19.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.984 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 84' ' ' LEU . . . . . 0.535 ' HA ' HD12 ' A' ' 89' ' ' ILE . 2.7 mp -68.24 -42.93 78.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.301 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -60.99 -19.93 57.21 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.484 1.115 . . . . 0.0 111.021 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -81.24 -44.78 17.26 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.514 0.773 . . . . 0.0 109.325 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 87' ' ' TYR . . . . . 0.558 ' CE2' ' CG1' ' A' ' 82' ' ' VAL . 5.4 m-85 -76.09 -3.25 34.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.946 -179.95 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 64.6 44.64 3.85 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 110.249 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.535 HD12 ' HA ' ' A' ' 84' ' ' LEU . 89.5 mt -77.54 126.26 37.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.434 1.084 . . . . 0.0 109.334 179.946 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 64.8 m-70 -102.85 152.21 21.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 109.592 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 4.7 t0 -59.57 111.09 1.28 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 109.33 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 123.65 -22.56 6.89 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.531 1.144 . . . . 0.0 111.039 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 93' ' ' MET . . . . . 0.547 ' HG2' HD11 ' A' ' 95' ' ' LEU . 0.1 OUTLIER -38.29 144.91 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 0.794 . . . . 0.0 111.002 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 94' ' ' ASN . . . . . 0.586 ' C ' HD13 ' A' ' 95' ' ' LEU . 3.6 m-80 -119.58 105.37 11.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.27 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 95' ' ' LEU . . . . . 0.862 ' HB2' HD22 ' A' ' 71' ' ' LEU . 0.1 OUTLIER -97.39 139.64 33.03 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 0.0 109.259 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 96' ' ' GLU . . . . . 0.561 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 60.6 mt-10 -62.73 114.45 3.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.483 1.114 . . . . 0.0 110.308 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 97' ' ' LEU . . . . . 0.491 HD23 ' HB3' ' A' ' 35' ' ' ASP . 7.8 tp -88.07 128.16 35.41 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.533 1.146 . . . . 0.0 109.31 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 98' ' ' TYR . . . . . 0.561 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 18.9 m-85 -145.24 142.83 29.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 111.03 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 99' ' ' TYR . . . . . 0.465 ' CE1' HD11 ' A' ' 97' ' ' LEU . 30.4 m-85 -105.02 135.52 46.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 111.015 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 100' ' ' GLN . . . . . 0.538 ' CD ' HG23 ' A' ' 70' ' ' VAL . 3.4 mp0 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 0.0 110.331 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -82.32 153.48 25.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 110.396 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -94.44 132.42 39.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 111.031 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 29' ' ' ILE . . . . . 0.457 HG22 ' HB3' ' A' ' 91' ' ' ASP . 3.1 pt -145.74 135.32 17.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.504 1.127 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -88.67 135.24 33.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 110.28 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 13.9 m -110.63 157.67 11.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 109.338 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.575 HG22 ' HG2' ' A' ' 42' ' ' ARG . 59.7 t -123.99 117.52 51.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 109.318 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.87 ' HB3' HD12 ' A' ' 97' ' ' LEU . 59.2 m -108.46 103.35 12.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 108.341 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 20.3 m-80 -75.81 99.7 4.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.349 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 35' ' ' ASP . . . . . 0.96 ' CB ' HD22 ' A' ' 97' ' ' LEU . 10.9 p-10 . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 0.0 109.287 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.8 mtmp? . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 77.7 t -119.51 98.4 6.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 109.288 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.575 ' HG2' HG22 ' A' ' 32' ' ' VAL . 53.7 mtt-85 -93.69 108.35 20.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 110.309 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 71.0 t -115.63 143.62 25.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 1.5 mttt -90.08 132.29 35.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.314 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.6 p -151.16 173.49 14.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 108.294 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 28.9 m-80 -120.19 163.04 18.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.114 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 18.3 p -69.63 -19.53 63.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.394 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 34.2 t70 -71.95 -27.54 62.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 31.5 m-20 -84.3 138.69 32.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 17.2 p -89.17 164.82 14.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 0.0 110.383 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 51' ' ' ILE . . . . . 0.628 HG22 ' HD2' ' A' ' 55' ' ' LYS . 10.0 mm -46.01 -44.07 5.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.297 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -52.88 -60.14 8.41 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.541 1.15 . . . . 0.0 110.979 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 22.8 m-20 -55.9 -39.03 71.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.464 0.743 . . . . 0.0 109.308 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 54' ' ' LEU . . . . . 0.858 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.8 OUTLIER -62.21 -67.33 0.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.266 -179.963 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.858 ' N ' HD13 ' A' ' 54' ' ' LEU . 72.0 mttt -38.88 -48.02 1.5 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 109.318 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 46.0 mttt -46.38 -54.71 8.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.633 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 13.7 mt -50.42 -59.78 3.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 109.331 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.516 ' CD1' HD11 ' A' ' 54' ' ' LEU . 42.5 mt -43.3 -66.3 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.278 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 59' ' ' ALA . . . . . 0.787 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -46.71 -28.44 1.5 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.126 . . . . 0.0 109.315 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.633 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -78.97 -40.58 31.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.288 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 61' ' ' GLN . . . . . 0.442 ' N ' ' O ' ' A' ' 58' ' ' ILE . 2.1 mm-40 -72.5 -42.81 64.43 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 110.295 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 79.6 p -80.12 -49.86 11.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 110.377 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 120.62 1.69 11.95 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.458 1.098 . . . . 0.0 110.978 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 64' ' ' THR . . . . . 0.661 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 13.5 p -81.22 -169.87 2.47 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 0.779 . . . . 0.0 110.431 179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -101.59 133.87 45.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 110.242 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 20.1 p-90 -58.38 -19.2 33.79 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 108.018 -1.104 . . . . 0.0 108.018 179.926 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 14.2 p30 -97.95 14.07 28.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.153 . . . . 0.0 109.269 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 15.8 mttt -132.6 29.73 4.17 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.461 1.101 . . . . 0.0 109.33 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 69' ' ' ILE . . . . . 0.787 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 43.2 mt -132.57 109.44 14.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.293 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 15.1 t -105.14 115.6 47.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.117 . . . . 0.0 109.28 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.403 HD23 ' HA ' ' A' ' 71' ' ' LEU . 13.8 mt -102.37 114.17 28.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 109.3 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.9 mttt -123.85 165.59 17.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.447 ' O ' ' N ' ' A' ' 75' ' ' TYR . 5.5 tptp -135.03 99.04 4.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.293 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 29.0 m95 65.07 -80.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 107.986 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 75' ' ' TYR . . . . . 0.447 ' N ' ' O ' ' A' ' 73' ' ' LYS . 0.1 OUTLIER -143.54 31.36 1.33 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 111.004 179.975 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 53.7 m -123.19 140.32 53.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 110.446 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.7 mp -100.21 126.91 53.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 78' ' ' PHE . . . . . 0.462 ' CE2' HD12 ' A' ' 95' ' ' LEU . 6.6 m-30 -92.68 105.01 17.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 110.997 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 79' ' ' LYS . . . . . 0.515 ' HB2' HG23 ' A' ' 82' ' ' VAL . 15.9 mmtt -57.92 165.6 1.76 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.341 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -88.32 -19.6 26.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.8 p80 -86.99 -12.94 45.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.621 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.515 HG23 ' HB2' ' A' ' 79' ' ' LYS . 47.6 t -95.6 124.94 48.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 2.6 p -93.47 -178.5 4.74 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 110.022 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 84' ' ' LEU . . . . . 0.699 ' HA ' HD12 ' A' ' 89' ' ' ILE . 0.4 OUTLIER -68.16 -39.01 82.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 109.277 -179.995 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -58.24 -25.85 57.96 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.525 1.14 . . . . 0.0 110.992 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 86' ' ' ASP . . . . . 0.454 ' CB ' HG13 ' A' ' 82' ' ' VAL . 1.0 OUTLIER -73.99 -43.58 57.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 0.745 . . . . 0.0 109.289 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 87' ' ' TYR . . . . . 0.454 ' CZ ' HG11 ' A' ' 82' ' ' VAL . 20.4 m-85 -88.08 -0.75 57.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.987 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 49.42 43.35 23.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.699 HD12 ' HA ' ' A' ' 84' ' ' LEU . 21.7 mt -61.8 167.05 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.342 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 90' ' ' HIS . . . . . 0.52 ' N ' HG22 ' A' ' 89' ' ' ILE . 60.2 m-70 -120.85 146.9 46.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.643 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 91' ' ' ASP . . . . . 0.457 ' HB3' HG22 ' A' ' 29' ' ' ILE . 28.6 p-10 -59.01 109.85 0.92 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.272 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 114.22 22.41 5.22 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.534 1.146 . . . . 0.0 111.004 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 93' ' ' MET . . . . . 0.407 ' HG3' ' N ' ' A' ' 94' ' ' ASN . 1.3 tpt -75.85 153.07 37.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 0.791 . . . . 0.0 110.978 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 94' ' ' ASN . . . . . 0.407 ' N ' ' HG3' ' A' ' 93' ' ' MET . 3.7 m-80 -122.26 105.29 10.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 95' ' ' LEU . . . . . 0.697 HD22 ' N ' ' A' ' 95' ' ' LEU . 0.8 OUTLIER -97.62 155.5 16.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.276 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 96' ' ' GLU . . . . . 0.505 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 4.5 mm-40 -77.74 114.45 16.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 110.284 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 97' ' ' LEU . . . . . 0.96 HD22 ' CB ' ' A' ' 35' ' ' ASP . 9.0 tt -89.69 134.86 33.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.434 1.084 . . . . 0.0 109.294 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 98' ' ' TYR . . . . . 0.584 ' CD1' ' O ' ' A' ' 97' ' ' LEU . 21.2 m-85 -150.59 132.03 14.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 111.025 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 99' ' ' TYR . . . . . 0.746 ' CE1' HD21 ' A' ' 97' ' ' LEU . 24.5 m-85 -96.87 142.41 28.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 110.991 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 15.5 mm100 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.286 179.997 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.3 m -95.99 155.15 16.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 0.0 110.373 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 28' ' ' MET . . . . . 0.446 ' HE2' ' O ' ' A' ' 45' ' ' CYS . 0.0 OUTLIER -99.16 128.41 45.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 110.995 179.988 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 29' ' ' ILE . . . . . 0.506 HG22 ' HB3' ' A' ' 91' ' ' ASP . 9.2 pt -140.68 141.13 32.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.448 ' O ' ' N ' ' A' ' 92' ' ' GLY . 0.8 OUTLIER -103.85 129.29 51.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 110.268 -179.967 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.574 HG21 HD21 ' A' ' 54' ' ' LEU . 16.0 m -105.91 162.98 4.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 109.302 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.513 HG22 ' HG3' ' A' ' 42' ' ' ARG . 88.5 t -120.79 137.09 55.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.832 ' HB3' HD12 ' A' ' 97' ' ' LEU . 18.8 m -114.28 101.87 9.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 108.294 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 34' ' ' ASN . . . . . 0.438 ' ND2' ' OD1' ' A' ' 94' ' ' ASN . 23.7 m-20 -87.73 99.24 11.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 35' ' ' ASP . . . . . 0.978 ' CB ' HD22 ' A' ' 97' ' ' LEU . 1.1 p-10 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 40' ' ' LYS . . . . . 0.464 ' HD3' HG11 ' A' ' 32' ' ' VAL . 15.5 mtmt . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 85.9 t -92.19 98.0 7.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.316 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.513 ' HG3' HG22 ' A' ' 32' ' ' VAL . 0.0 OUTLIER -86.7 113.84 22.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.315 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 73.7 t -118.95 141.92 36.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 44' ' ' LYS . . . . . 0.408 ' HB2' ' HE1' ' A' ' 28' ' ' MET . 0.0 OUTLIER -86.19 129.78 34.74 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.979 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 45' ' ' CYS . . . . . 0.446 ' O ' ' HE2' ' A' ' 28' ' ' MET . 1.5 p -148.78 173.07 13.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.108 . . . . 0.0 108.364 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 46' ' ' ASN . . . . . 0.445 ' O ' HD23 ' A' ' 84' ' ' LEU . 18.1 m-80 -125.41 162.43 24.85 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.515 1.134 . . . . 0.0 109.325 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 23.4 p -67.36 -16.0 64.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 110.376 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 48' ' ' ASP . . . . . 0.405 ' CG ' ' OD1' ' A' ' 49' ' ' ASP . 1.0 OUTLIER -74.72 -28.22 60.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.556 1.16 . . . . 0.0 109.319 -179.985 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 49' ' ' ASP . . . . . 0.405 ' OD1' ' CG ' ' A' ' 48' ' ' ASP . 0.5 OUTLIER -84.22 143.53 29.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 109.279 179.979 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 50' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 51' ' ' ILE . 43.0 p -96.12 157.55 15.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 110.34 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 51' ' ' ILE . . . . . 0.517 HD13 ' HA ' ' A' ' 51' ' ' ILE . 10.1 mm -39.74 -44.61 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -51.38 -55.14 20.92 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.468 1.105 . . . . 0.0 110.963 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 43.3 m-20 -58.15 -39.07 77.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 0.76 . . . . 0.0 109.329 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 54' ' ' LEU . . . . . 0.574 HD21 HG21 ' A' ' 31' ' ' VAL . 64.3 tp -58.9 -53.48 57.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.345 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 82.6 mttt -49.43 -46.72 48.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.45 ' HG2' ' CB ' ' A' ' 66' ' ' TRP . 40.8 mttt -52.2 -58.15 7.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.328 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.542 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 45.8 mt -49.54 -58.62 4.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.165 . . . . 0.0 109.275 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 23.3 mt -43.76 -59.99 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 59' ' ' ALA . . . . . 0.791 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -52.89 -31.48 40.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.542 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -73.88 -42.43 60.74 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -70.87 -48.93 51.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.563 1.164 . . . . 0.0 110.317 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 24.2 p -69.25 -59.64 2.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.42 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 133.21 -18.25 4.46 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.509 1.13 . . . . 0.0 110.971 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 45.3 p -62.03 -144.78 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 0.734 . . . . 0.0 110.407 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.08 144.02 51.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.557 1.16 . . . . 0.0 110.314 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 66' ' ' TRP . . . . . 0.45 ' CB ' ' HG2' ' A' ' 56' ' ' LYS . 21.7 p-90 -61.54 -20.91 63.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.562 1.164 . . . . 0.0 108.035 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.2 p-10 -99.4 20.71 13.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -138.14 27.85 2.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.55 1.156 . . . . 0.0 109.262 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 69' ' ' ILE . . . . . 0.791 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 36.5 mt -133.39 117.86 29.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 109.32 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 70' ' ' VAL . . . . . 0.86 HG23 ' NE2' ' A' ' 100' ' ' GLN . 11.0 t -114.97 123.78 70.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.308 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.47 HD13 ' HA ' ' A' ' 71' ' ' LEU . 2.7 mm? -108.44 113.72 27.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 39.4 mttt -120.65 155.33 34.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 109.314 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.558 ' CD ' HD23 ' A' ' 95' ' ' LEU . 3.4 tptp -129.11 99.75 5.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 109.349 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 16.0 m95 66.09 -76.0 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 75' ' ' TYR . . . . . 0.472 ' N ' ' O ' ' A' ' 73' ' ' LYS . 1.0 OUTLIER -134.01 -43.3 0.8 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 111.009 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 4.7 m -62.91 145.0 56.2 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.433 1.083 . . . . 0.0 110.419 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.6 mp -106.13 147.29 11.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 109.308 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 78' ' ' PHE . . . . . 0.507 ' CD1' ' CE2' ' A' ' 87' ' ' TYR . 6.1 m-30 -98.73 112.23 24.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 111.001 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 79' ' ' LYS . . . . . 0.43 ' HB2' ' CG2' ' A' ' 82' ' ' VAL . 0.0 OUTLIER -57.76 -179.85 0.05 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -88.56 -36.97 16.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.4 p-80 -93.52 55.49 2.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.425 1.078 . . . . 0.0 109.571 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 1.01 HG11 ' CE2' ' A' ' 87' ' ' TYR . 93.5 t -128.52 118.31 47.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.333 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 61.7 p -83.47 151.22 25.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.121 . . . . 0.0 110.018 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 84' ' ' LEU . . . . . 0.592 ' H ' HD22 ' A' ' 84' ' ' LEU . 2.7 mm? -59.4 -24.56 63.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -80.81 -13.55 81.17 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.5 1.125 . . . . 0.0 110.97 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 86.1 m-20 -80.29 -49.19 11.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 0.769 . . . . 0.0 109.29 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 87' ' ' TYR . . . . . 1.01 ' CE2' HG11 ' A' ' 82' ' ' VAL . 1.9 m-85 -84.78 -3.34 58.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 111.034 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 6.9 mm-40 65.21 23.57 12.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 110.308 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.482 HD12 ' CD1' ' A' ' 84' ' ' LEU . 79.9 mt -50.54 149.51 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.544 1.153 . . . . 0.0 109.291 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 31.8 m-70 -111.4 154.9 23.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 109.592 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 91' ' ' ASP . . . . . 0.506 ' HB3' HG22 ' A' ' 29' ' ' ILE . 6.5 p-10 -68.02 102.09 1.24 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 92' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 114.79 21.0 5.53 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.531 1.144 . . . . 0.0 110.969 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 93' ' ' MET . . . . . 0.446 ' SD ' HG23 ' A' ' 89' ' ' ILE . 2.1 ttt -78.84 129.87 35.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 0.79 . . . . 0.0 111.001 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 94' ' ' ASN . . . . . 0.438 ' OD1' ' ND2' ' A' ' 34' ' ' ASN . 7.3 m-80 -86.15 132.95 33.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.145 . . . . 0.0 109.294 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 95' ' ' LEU . . . . . 0.558 HD23 ' CD ' ' A' ' 73' ' ' LYS . 11.7 mt -129.94 159.38 36.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.285 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 96' ' ' GLU . . . . . 0.571 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 4.4 mp0 -81.84 110.81 17.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.27 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 97' ' ' LEU . . . . . 0.978 HD22 ' CB ' ' A' ' 35' ' ' ASP . 4.6 tt -88.4 131.63 34.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.278 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 98' ' ' TYR . . . . . 0.571 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 23.3 m-85 -144.93 145.98 31.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.142 . . . . 0.0 111.006 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 99' ' ' TYR . . . . . 0.644 ' CZ ' HD21 ' A' ' 97' ' ' LEU . 54.9 m-85 -108.73 135.65 49.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 111.023 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 100' ' ' GLN . . . . . 0.86 ' NE2' HG23 ' A' ' 70' ' ' VAL . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 110.318 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.4 m -72.92 153.28 41.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.525 1.141 . . . . 0.0 110.39 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 1.5 ttm -106.31 135.62 47.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.106 . . . . 0.0 110.984 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 6.2 pt -142.73 143.28 25.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 109.357 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -94.73 125.37 39.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 110.307 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.415 HG21 HD11 ' A' ' 54' ' ' LEU . 17.4 m -100.13 167.13 2.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.339 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.489 HG12 ' HG2' ' A' ' 40' ' ' LYS . 61.4 t -130.84 99.16 3.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.267 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.634 ' SG ' HD11 ' A' ' 71' ' ' LEU . 1.8 m -78.41 105.62 9.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 0.0 108.33 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 16.7 m-80 -76.56 105.22 7.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.262 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.362 179.936 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 40' ' ' LYS . . . . . 0.489 ' HG2' HG12 ' A' ' 32' ' ' VAL . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 73.6 t -131.94 98.2 3.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.313 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 7.5 mtp180 -80.37 136.53 36.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.292 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 97.3 t -131.58 152.58 37.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 17.4 mtmt -96.85 128.05 43.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.317 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 45' ' ' CYS . . . . . 0.665 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.5 p -152.7 173.22 15.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.495 1.122 . . . . 0.0 108.337 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 23.5 m-80 -124.55 163.24 22.32 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 71.1 p -67.3 -25.12 65.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.49 1.119 . . . . 0.0 110.4 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -69.44 -27.52 65.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 11.1 m-20 -83.04 133.68 35.07 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.095 . . . . 0.0 109.305 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 17.0 p -83.85 166.08 18.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.157 . . . . 0.0 110.397 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 51' ' ' ILE . . . . . 0.481 ' HA ' HD13 ' A' ' 51' ' ' ILE . 5.5 mm -49.33 -47.25 19.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 109.34 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -49.67 -45.23 38.82 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.436 1.085 . . . . 0.0 110.981 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -69.27 -38.15 78.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 0.775 . . . . 0.0 109.274 -179.922 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 54' ' ' LEU . . . . . 0.665 HD13 ' SG ' ' A' ' 45' ' ' CYS . 32.1 tp -64.27 -46.54 83.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.516 ' HG2' HD23 ' A' ' 71' ' ' LEU . 60.0 mttt -55.81 -40.85 73.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.456 1.097 . . . . 0.0 109.292 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 67.2 mttt -55.05 -56.9 14.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.535 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 23.3 mt -50.8 -54.79 20.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 109.332 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 21.1 mt -46.8 -61.77 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.155 . . . . 0.0 109.266 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 59' ' ' ALA . . . . . 0.882 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -53.35 -29.54 34.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.352 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.535 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -74.63 -37.75 62.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.127 . . . . 0.0 109.295 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 61' ' ' GLN . . . . . 0.425 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.0 OUTLIER -76.66 -49.24 16.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 110.288 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 19.1 p -75.35 -33.43 61.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.512 1.133 . . . . 0.0 110.412 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 63' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 59' ' ' ALA . . . 108.99 -23.0 24.47 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.514 1.134 . . . . 0.0 110.989 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 64' ' ' THR . . . . . 0.604 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 16.2 p -55.06 -171.63 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.558 0.799 . . . . 0.0 110.4 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 65' ' ' ARG . . . . . 0.427 ' O ' ' N ' ' A' ' 68' ' ' LYS . 22.2 mtm180 -103.88 136.49 43.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 110.323 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 20.4 p-90 -57.12 -21.21 30.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 108.031 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 2.1 p-10 -96.35 19.2 12.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.301 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 68' ' ' LYS . . . . . 0.427 ' N ' ' O ' ' A' ' 65' ' ' ARG . 0.0 OUTLIER -141.16 36.36 1.72 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.108 . . . . 0.0 109.284 -179.962 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 69' ' ' ILE . . . . . 0.882 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 69.1 mt -134.39 130.06 53.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.561 1.163 . . . . 0.0 109.249 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 70' ' ' VAL . . . . . 0.418 HG12 ' HG3' ' A' ' 72' ' ' LYS . 3.3 t -126.2 119.79 55.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.446 1.091 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.634 HD11 ' SG ' ' A' ' 33' ' ' CYS . 4.2 mm? -98.15 114.81 27.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.293 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.418 ' HG3' HG12 ' A' ' 70' ' ' VAL . 4.5 mttm -123.37 148.34 46.16 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 109.267 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.443 ' O ' ' N ' ' A' ' 75' ' ' TYR . 7.0 tptt -124.29 99.74 6.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.336 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 19.6 m95 65.06 -79.96 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 108.019 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 75' ' ' TYR . . . . . 0.443 ' N ' ' O ' ' A' ' 73' ' ' LYS . 6.0 p90 -144.69 33.76 1.15 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.44 1.087 . . . . 0.0 110.999 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.5 m -122.96 153.62 39.5 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.547 1.154 . . . . 0.0 110.42 179.947 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.7 mt -110.85 137.31 43.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 109.302 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -106.5 114.12 28.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 111.037 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 2.8 mmtt -67.79 178.53 1.69 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 109.293 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -96.64 -31.13 12.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 0.0 109.25 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 8.4 p80 -76.62 -2.51 32.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.625 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.438 HG13 ' CB ' ' A' ' 86' ' ' ASP . 59.7 t -108.59 122.11 62.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.331 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 90.9 p -95.43 -173.1 2.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.971 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 84' ' ' LEU . . . . . 0.859 ' HA ' HD12 ' A' ' 89' ' ' ILE . 0.4 OUTLIER -71.71 -34.84 69.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.108 . . . . 0.0 109.296 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -63.88 -28.03 72.1 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.47 1.106 . . . . 0.0 111.021 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 86' ' ' ASP . . . . . 0.438 ' CB ' HG13 ' A' ' 82' ' ' VAL . 59.4 m-20 -74.99 -54.36 7.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 0.742 . . . . 0.0 109.292 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 87' ' ' TYR . . . . . . . . . . . . . 7.3 m-85 -74.38 -1.51 21.29 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 1.147 . . . . 0.0 110.974 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 47.2 mt-10 47.25 65.12 1.33 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 110.303 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.859 HD12 ' HA ' ' A' ' 84' ' ' LEU . 8.3 mt -87.88 167.38 1.74 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 109.293 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 90' ' ' HIS . . . . . 0.534 ' N ' HG22 ' A' ' 89' ' ' ILE . 57.0 m-70 -121.2 156.14 33.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 109.607 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 1.6 p-10 -55.55 139.43 44.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.299 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 71.71 43.77 50.49 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.476 1.11 . . . . 0.0 111.04 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 93' ' ' MET . . . . . 0.441 ' HG2' HG23 ' A' ' 89' ' ' ILE . 0.3 OUTLIER -85.14 148.46 26.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 0.798 . . . . 0.0 111.013 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 7.8 m-80 -108.01 119.55 39.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 95' ' ' LEU . . . . . . . . . . . . . 1.9 mt -128.55 133.32 48.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.118 . . . . 0.0 109.297 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 96' ' ' GLU . . . . . 0.408 ' N ' ' O ' ' A' ' 72' ' ' LYS . 4.7 mm-40 -66.59 115.38 6.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.317 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 97' ' ' LEU . . . . . 0.656 HD12 ' N ' ' A' ' 98' ' ' TYR . 3.8 tp -92.3 127.51 37.8 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.293 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 98' ' ' TYR . . . . . 0.656 ' N ' HD12 ' A' ' 97' ' ' LEU . 25.8 m-85 -133.56 166.33 22.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 0.0 110.986 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 26.2 m-85 -123.27 137.78 54.78 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.096 . . . . 0.0 110.99 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 25.8 mm-40 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.296 179.956 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 6.8 m -94.53 157.14 16.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.41 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' MET . . . . . 0.499 ' HE3' ' O ' ' A' ' 45' ' ' CYS . 0.2 OUTLIER -102.3 133.63 46.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.558 1.161 . . . . 0.0 110.969 -179.967 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 6.3 pt -145.18 142.03 22.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.43 ' O ' ' N ' ' A' ' 92' ' ' GLY . 2.0 tt0 -101.2 125.13 47.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 110.277 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 18.7 m -107.99 171.17 2.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 109.264 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.522 HG11 ' CD ' ' A' ' 40' ' ' LYS . 95.4 t -125.35 137.9 56.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.567 1.167 . . . . 0.0 109.278 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.65 ' HB3' HD22 ' A' ' 97' ' ' LEU . 97.1 m -115.64 106.87 14.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 0.0 108.279 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 22.8 m-80 -80.99 110.55 16.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.28 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 40' ' ' LYS . . . . . 0.522 ' CD ' HG11 ' A' ' 32' ' ' VAL . 17.4 mtmt . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.333 -0.618 . . . . 0.0 109.333 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 17.1 t -116.99 98.11 6.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 7.5 mtp180 -87.77 137.48 32.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 110.296 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 76.8 t -135.73 137.88 48.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.553 1.158 . . . . 0.0 109.303 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.8 mttt -79.88 134.45 36.3 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.569 1.168 . . . . 0.0 109.321 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 45' ' ' CYS . . . . . 0.573 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.4 p -153.06 173.34 15.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 108.331 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 11.5 m-80 -122.81 164.56 18.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 0.0 109.291 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 45.3 p -71.89 -21.78 61.59 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 110.411 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 20.3 t0 -68.98 -27.12 65.42 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 49' ' ' ASP . . . . . 0.523 ' O ' HD12 ' A' ' 84' ' ' LEU . 2.1 m-20 -84.64 164.51 18.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 109.339 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 24.8 p -115.89 166.97 11.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.566 1.166 . . . . 0.0 110.409 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 43.0 mm -43.2 -54.02 0.88 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.307 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -44.24 -54.33 6.32 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.535 1.147 . . . . 0.0 111.034 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 33.4 m-20 -53.25 -45.14 68.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 0.744 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 54' ' ' LEU . . . . . 0.573 HD13 ' SG ' ' A' ' 45' ' ' CYS . 13.8 tp -56.21 -48.78 75.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.271 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 48.7 mttt -49.24 -52.52 26.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 109.309 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.423 ' HA ' ' CB ' ' A' ' 66' ' ' TRP . 1.4 mttt -45.21 -57.68 3.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 109.249 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.461 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 87.1 mt -55.05 -55.22 33.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.341 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.468 HD11 ' HG ' ' A' ' 54' ' ' LEU . 26.4 mt -45.65 -55.55 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 109.271 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 59' ' ' ALA . . . . . 0.929 ' HB1' ' O ' ' A' ' 64' ' ' THR . . . -58.69 -27.83 65.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.461 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -78.09 -33.71 50.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 61' ' ' GLN . . . . . 0.428 ' N ' ' O ' ' A' ' 57' ' ' LEU . 1.1 mm-40 -78.68 -45.33 21.61 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.506 1.129 . . . . 0.0 110.283 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 20.0 p -83.78 -27.85 28.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 110.389 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 63' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 59' ' ' ALA . . . 105.12 -23.72 29.88 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.477 1.111 . . . . 0.0 111.04 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 64' ' ' THR . . . . . 0.929 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 7.1 p -53.86 176.56 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 0.774 . . . . 0.0 110.396 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -91.11 137.53 32.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 110.331 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 66' ' ' TRP . . . . . 0.423 ' CB ' ' HA ' ' A' ' 56' ' ' LYS . 25.7 p-90 -57.9 -21.05 41.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 107.936 -179.936 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 4.1 p30 -98.1 23.34 8.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 19.8 mttt -143.83 37.43 1.31 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 69' ' ' ILE . . . . . 0.871 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 68.1 mt -134.45 130.34 53.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.2 t -127.6 129.72 70.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.323 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.402 HD12 ' HB2' ' A' ' 95' ' ' LEU . 4.3 mm? -108.43 114.68 28.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 109.324 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.44 ' HD3' ' CE2' ' A' ' 98' ' ' TYR . 41.7 mtpt -122.66 149.42 44.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.348 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 75' ' ' TYR . 6.6 tptp -128.39 104.83 7.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 109.315 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 4.3 m95 67.66 -74.4 0.07 Allowed 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 75' ' ' TYR . . . . . 0.444 ' N ' ' O ' ' A' ' 73' ' ' LYS . 0.6 OUTLIER -137.23 -44.69 0.56 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 0.0 111.011 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.4 m -63.82 150.31 45.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 110.404 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.4 mp -109.2 147.17 13.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.27 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 78' ' ' PHE . . . . . 0.67 ' CE2' ' CD2' ' A' ' 95' ' ' LEU . 3.8 m-30 -94.62 115.68 27.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 110.96 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 11.2 mmtt -65.89 166.38 11.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.26 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -97.59 -4.53 37.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.319 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 25.3 p-80 -98.42 -18.06 18.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 109.574 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 82' ' ' VAL . . . . . . . . . . . . . 61.3 t -91.03 120.2 39.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.546 1.154 . . . . 0.0 109.29 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.4 p -72.83 171.33 12.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.973 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 84' ' ' LEU . . . . . 0.819 HD23 ' CD1' ' A' ' 89' ' ' ILE . 1.2 mp -72.84 -36.6 67.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 109.358 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -63.91 -11.93 46.26 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.47 1.106 . . . . 0.0 111.023 179.947 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 23.9 m-20 -85.59 -49.18 8.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 0.756 . . . . 0.0 109.265 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 87' ' ' TYR . . . . . . . . . . . . . 4.1 m-85 -78.93 -9.12 59.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 0.0 111.007 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 69.52 21.76 6.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 110.277 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.819 ' CD1' HD23 ' A' ' 84' ' ' LEU . 95.1 mt -41.54 122.99 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.507 1.129 . . . . 0.0 109.283 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 57.6 m-70 -93.29 154.79 17.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 109.576 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 91' ' ' ASP . . . . . 0.402 ' C ' ' OD1' ' A' ' 91' ' ' ASP . 31.8 t0 -64.92 111.99 3.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 92' ' ' GLY . . . . . 0.43 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 114.09 7.16 19.64 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 7.1 tpp -57.49 142.88 42.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 0.767 . . . . 0.0 110.98 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 94' ' ' ASN . . . . . 0.417 ' O ' ' NZ ' ' A' ' 73' ' ' LYS . 6.1 m-80 -113.48 117.59 32.11 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 0.0 109.243 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 95' ' ' LEU . . . . . 0.67 ' CD2' ' CE2' ' A' ' 78' ' ' PHE . 0.5 OUTLIER -125.46 145.79 49.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 109.26 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -73.65 112.35 9.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 0.0 110.266 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 97' ' ' LEU . . . . . 0.65 HD22 ' HB3' ' A' ' 33' ' ' CYS . 3.9 tp -88.37 127.28 35.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 98' ' ' TYR . . . . . 0.632 ' N ' HD12 ' A' ' 97' ' ' LEU . 32.0 m-85 -131.27 173.2 11.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 110.994 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 34.2 m-85 -131.11 133.06 45.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 111.009 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 12.1 mm-40 . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.511 1.132 . . . . 0.0 110.277 -179.974 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.2 m -81.95 153.11 26.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.133 . . . . 0.0 110.41 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -94.55 124.47 38.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.552 1.157 . . . . 0.0 111.012 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 29' ' ' ILE . . . . . 0.53 HD11 ' HG ' ' A' ' 84' ' ' LEU . 6.6 pt -135.27 145.33 32.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.451 ' O ' ' N ' ' A' ' 92' ' ' GLY . 3.0 tt0 -108.55 127.36 53.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 110.328 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 14.0 m -100.3 162.66 3.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 109.319 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.661 HG22 ' HG2' ' A' ' 42' ' ' ARG . 60.8 t -125.01 108.33 19.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.113 . . . . 0.0 109.354 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.634 ' SG ' HD21 ' A' ' 71' ' ' LEU . 1.8 m -89.12 131.52 35.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 108.309 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.4 m-80 -100.74 99.67 10.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.118 . . . . 0.0 109.307 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 35' ' ' ASP . . . . . 0.434 ' HB3' ' CD2' ' A' ' 97' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 0.0 109.321 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.0 mtmt . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 20.3 t -126.53 114.16 36.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 109.277 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.661 ' HG2' HG22 ' A' ' 32' ' ' VAL . 9.4 mtp180 -96.47 125.92 41.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.13 . . . . 0.0 110.33 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 53.5 t -135.91 137.22 49.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 109.318 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 11.1 mttt -85.54 130.19 34.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.303 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.4 p -134.45 173.44 11.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 0.0 108.306 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 46' ' ' ASN . . . . . 0.483 ' O ' HD23 ' A' ' 84' ' ' LEU . 0.4 OUTLIER -119.83 152.0 37.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.138 . . . . 0.0 109.319 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 68.8 p -68.38 -19.58 64.63 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.483 1.114 . . . . 0.0 110.371 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 3.4 t0 -75.87 -28.27 58.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 109.313 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 49' ' ' ASP . . . . . 0.409 ' CB ' ' OD1' ' A' ' 46' ' ' ASN . 12.0 m-20 -82.25 150.59 27.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.353 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 50' ' ' THR . . . . . 0.418 ' O ' ' C ' ' A' ' 51' ' ' ILE . 30.6 p -97.05 159.59 14.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 110.412 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 51' ' ' ILE . . . . . 0.451 ' HA ' HD13 ' A' ' 51' ' ' ILE . 9.2 mm -39.15 -44.05 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.335 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -52.36 -57.44 13.53 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.494 1.121 . . . . 0.0 110.972 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -53.76 -40.16 65.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.486 0.756 . . . . 0.0 109.311 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 54' ' ' LEU . . . . . 0.885 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.7 OUTLIER -60.02 -67.62 0.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.288 -179.966 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.885 ' N ' HD13 ' A' ' 54' ' ' LEU . 61.1 mttt -38.36 -49.59 1.44 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.115 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 10.6 mttt -46.49 -56.01 6.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.503 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 19.0 mt -48.93 -65.05 0.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.617 HD12 ' CD1' ' A' ' 54' ' ' LEU . 25.8 mt -46.03 -55.95 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.555 1.16 . . . . 0.0 109.276 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 59' ' ' ALA . . . . . 0.936 ' HB2' HD12 ' A' ' 69' ' ' ILE . . . -52.32 -29.63 24.43 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.503 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -79.64 -37.65 35.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.427 1.079 . . . . 0.0 109.278 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -72.74 -40.13 66.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 110.263 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 7.5 p -75.96 -65.16 0.94 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 0.0 110.397 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 137.99 -13.45 3.6 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.557 1.161 . . . . 0.0 110.982 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 64' ' ' THR . . . . . 0.408 ' H ' HG23 ' A' ' 64' ' ' THR . 18.5 p -68.18 -143.0 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 0.768 . . . . 0.0 110.426 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 3.7 mtt180 -131.26 143.29 50.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.475 1.109 . . . . 0.0 110.283 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 17.5 p-90 -63.84 -22.31 66.86 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 108.046 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.1 p-10 -90.12 2.52 55.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.088 . . . . 0.0 109.319 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 6.1 mtmt -125.89 35.04 4.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.276 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 69' ' ' ILE . . . . . 0.936 HD12 ' HB2' ' A' ' 59' ' ' ALA . 97.5 mt -138.62 112.87 7.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.125 . . . . 0.0 109.322 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 8.2 t -106.08 135.65 43.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.269 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.634 HD21 ' SG ' ' A' ' 33' ' ' CYS . 33.9 mt -113.96 114.68 26.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.268 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 13.1 mtpt -125.42 143.71 50.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.976 ' HG2' HD23 ' A' ' 95' ' ' LEU . 0.1 OUTLIER -123.93 108.31 12.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 5.1 m95 68.22 -75.37 0.07 Allowed 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 75' ' ' TYR . . . . . 0.423 ' N ' ' O ' ' A' ' 73' ' ' LYS . 0.2 OUTLIER -156.15 30.36 0.35 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 0.0 111.002 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 3.2 m -122.66 147.78 46.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.434 1.084 . . . . 0.0 110.405 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.2 mt -102.13 132.75 47.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 78' ' ' PHE . . . . . 0.4 ' CG ' ' CE2' ' A' ' 87' ' ' TYR . 4.4 m-30 -101.61 108.26 19.76 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.482 1.114 . . . . 0.0 110.965 -179.947 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 2.4 mmtp -54.78 -172.17 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -93.92 -43.52 8.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.4 p-80 -81.52 53.15 2.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 109.594 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.945 HG11 ' CE2' ' A' ' 87' ' ' TYR . 74.0 t -128.71 113.87 31.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.488 1.118 . . . . 0.0 109.285 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 3.7 p -81.56 148.1 29.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.147 . . . . 0.0 109.98 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 84' ' ' LEU . . . . . 0.587 ' H ' HD22 ' A' ' 84' ' ' LEU . 2.9 mm? -55.55 -28.19 53.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -74.64 -11.43 83.01 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.494 1.121 . . . . 0.0 110.986 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 78.9 m-20 -81.11 -50.51 9.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 0.757 . . . . 0.0 109.269 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 87' ' ' TYR . . . . . 0.945 ' CE2' HG11 ' A' ' 82' ' ' VAL . 5.0 m-85 -86.63 9.34 18.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 111.004 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 52.1 24.61 2.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.472 ' CD1' HD12 ' A' ' 84' ' ' LEU . 80.5 mt -48.95 157.5 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 39.9 m-70 -117.69 162.09 18.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.113 . . . . 0.0 109.604 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -75.28 98.18 3.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 92' ' ' GLY . . . . . 0.451 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 118.13 34.09 1.17 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.508 1.13 . . . . 0.0 110.984 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 93' ' ' MET . . . . . 0.534 ' SD ' HD21 ' A' ' 95' ' ' LEU . 6.7 ttm -81.93 157.09 24.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 0.735 . . . . 0.0 111.003 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 22.6 m-80 -121.94 108.4 13.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 95' ' ' LEU . . . . . 0.976 HD23 ' HG2' ' A' ' 73' ' ' LYS . 0.5 OUTLIER -109.36 -176.53 3.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 0.0 109.327 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 96' ' ' GLU . . . . . 0.563 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 61.1 mt-10 -101.31 106.14 17.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 110.298 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 97' ' ' LEU . . . . . 0.661 HD12 ' N ' ' A' ' 98' ' ' TYR . 2.6 tp -88.37 127.03 35.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 98' ' ' TYR . . . . . 0.661 ' N ' HD12 ' A' ' 97' ' ' LEU . 28.3 m-85 -139.87 156.44 46.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 111.013 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 46.1 m-85 -115.07 137.56 51.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 111.002 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 15.2 mm-40 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.455 1.097 . . . . 0.0 110.338 179.99 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.3 m -83.93 153.05 24.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.421 1.076 . . . . 0.0 110.43 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' MET . . . . . 0.447 ' CE ' ' HD2' ' A' ' 44' ' ' LYS . 1.8 ttm -104.22 136.04 44.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 111.004 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 7.0 pt -140.75 143.78 28.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 109.304 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -95.51 128.65 42.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.103 . . . . 0.0 110.313 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 3.0 m -109.8 143.55 19.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.684 HG22 ' HG2' ' A' ' 42' ' ' ARG . 70.8 t -109.79 99.22 8.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 0.0 109.296 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.898 ' HB3' HD12 ' A' ' 97' ' ' LEU . 57.4 m -88.74 104.56 17.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.158 . . . . 0.0 108.286 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 21.9 m-80 -79.77 100.37 7.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.264 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 35' ' ' ASP . . . . . 0.893 ' HB2' HD22 ' A' ' 97' ' ' LEU . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 40' ' ' LYS . . . . . 0.446 ' HB3' HG13 ' A' ' 32' ' ' VAL . 6.6 mtmt . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 78.5 t -122.66 98.3 5.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 109.286 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.684 ' HG2' HG22 ' A' ' 32' ' ' VAL . 0.8 OUTLIER -94.14 110.43 22.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.125 . . . . 0.0 110.295 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 75.6 t -118.05 142.87 30.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.488 1.117 . . . . 0.0 109.313 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 44' ' ' LYS . . . . . 0.447 ' HD2' ' CE ' ' A' ' 28' ' ' MET . 0.0 OUTLIER -94.26 127.8 40.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 1.166 . . . . 0.0 109.265 -179.965 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 45' ' ' CYS . . . . . 0.563 ' SG ' HD23 ' A' ' 54' ' ' LEU . 1.3 p -147.44 173.14 12.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 108.29 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 63.9 m-80 -113.65 162.99 15.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 59.8 p -70.95 -23.86 62.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 110.406 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -69.11 -25.79 64.59 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.558 1.161 . . . . 0.0 109.321 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 42.8 m-20 -82.12 140.14 33.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.278 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 22.5 p -93.82 166.26 12.28 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.58 1.175 . . . . 0.0 110.366 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 51' ' ' ILE . . . . . 0.604 HG22 ' HD2' ' A' ' 55' ' ' LYS . 14.3 mm -41.47 -48.4 0.82 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.447 1.092 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -49.15 -68.83 1.18 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.512 1.132 . . . . 0.0 111.022 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.9 m-20 -49.05 -38.06 22.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 0.758 . . . . 0.0 109.274 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 54' ' ' LEU . . . . . 0.841 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -62.44 -67.83 0.38 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 1.107 . . . . 0.0 109.29 -179.993 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.841 ' N ' HD13 ' A' ' 54' ' ' LEU . 75.2 mttt -38.78 -47.93 1.45 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.115 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 20.1 mttt -45.8 -52.89 10.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.632 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 12.4 mt -52.54 -61.44 2.28 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.102 . . . . 0.0 109.303 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.437 ' O ' ' N ' ' A' ' 61' ' ' GLN . 82.7 mt -44.74 -63.95 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 0.0 109.318 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 59' ' ' ALA . . . . . 0.724 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -47.09 -26.7 1.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 109.355 179.947 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.632 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -81.56 -39.87 23.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.28 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 61' ' ' GLN . . . . . 0.437 ' N ' ' O ' ' A' ' 58' ' ' ILE . 1.1 mm-40 -72.65 -40.91 65.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 110.277 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 13.2 p -78.73 -64.19 1.24 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 110.382 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 139.74 -19.47 2.95 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 37.5 p -60.86 -145.59 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 0.756 . . . . 0.0 110.373 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -127.36 146.61 50.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.137 . . . . 0.0 110.296 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 19.9 p-90 -64.66 -20.62 66.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 108.027 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 6.5 p30 -100.4 23.25 10.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 109.269 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 16.6 mttt -140.26 22.27 2.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.257 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 69' ' ' ILE . . . . . 0.724 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 70.6 mt -124.5 117.92 51.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.154 . . . . 0.0 109.314 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 4.3 t -111.83 126.13 69.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.307 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.434 HD12 ' HB2' ' A' ' 95' ' ' LEU . 3.1 mm? -110.16 114.2 27.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 -179.958 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 72' ' ' LYS . . . . . 0.536 ' HD3' ' CE2' ' A' ' 98' ' ' TYR . 0.4 OUTLIER -119.43 156.48 30.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.283 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.462 ' HD3' ' CD1' ' A' ' 95' ' ' LEU . 0.0 OUTLIER -132.33 94.07 3.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 2.8 m95 68.9 -79.53 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.146 . . . . 0.0 107.988 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -126.99 -42.48 1.73 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 110.989 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.5 m -65.12 147.76 52.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.434 1.084 . . . . 0.0 110.401 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.8 mp -111.12 135.29 50.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 9.9 m-30 -85.19 114.68 22.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.097 . . . . 0.0 110.958 -179.945 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 31.1 mmtt -63.62 -176.33 0.16 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 109.305 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -96.26 -29.75 13.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.255 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 81' ' ' HIS . . . . . 0.483 ' O ' ' CG ' ' A' ' 81' ' ' HIS . 0.1 OUTLIER -96.17 42.81 1.08 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.605 180.0 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 1.011 HG11 ' CE2' ' A' ' 87' ' ' TYR . 50.4 t -127.15 114.33 36.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 109.335 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 95.4 p -77.53 147.02 35.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.988 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 84' ' ' LEU . . . . . 0.747 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -55.91 -26.9 49.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.322 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -68.5 -17.96 71.25 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.509 1.131 . . . . 0.0 111.007 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 47.4 m-20 -79.73 -52.39 8.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 0.762 . . . . 0.0 109.336 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 87' ' ' TYR . . . . . 1.011 ' CE2' HG11 ' A' ' 82' ' ' VAL . 14.0 m-85 -77.94 0.7 23.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 110.982 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 11.6 mt-10 47.82 50.99 14.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 110.289 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.747 HD12 HD12 ' A' ' 84' ' ' LEU . 96.7 mt -68.45 157.14 6.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.299 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 51.0 m-70 -119.38 137.67 53.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.552 1.158 . . . . 0.0 109.597 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -52.43 101.13 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 132.29 -24.85 3.92 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.521 1.138 . . . . 0.0 111.036 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 93' ' ' MET . . . . . 0.403 ' HG3' ' N ' ' A' ' 94' ' ' ASN . 4.3 tpp -38.94 144.86 0.11 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 0.756 . . . . 0.0 111.006 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 94' ' ' ASN . . . . . 0.403 ' N ' ' HG3' ' A' ' 93' ' ' MET . 3.2 m-80 -118.56 109.14 15.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.117 . . . . 0.0 109.326 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 95' ' ' LEU . . . . . 0.763 HD22 ' N ' ' A' ' 95' ' ' LEU . 0.4 OUTLIER -99.2 164.82 11.99 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.25 -179.971 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -85.21 110.29 18.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 110.313 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 97' ' ' LEU . . . . . 0.898 HD12 ' HB3' ' A' ' 33' ' ' CYS . 7.3 tt -88.39 134.15 33.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 98' ' ' TYR . . . . . 0.577 ' N ' HD23 ' A' ' 97' ' ' LEU . 25.0 m-85 -142.37 141.83 32.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 111.01 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 99' ' ' TYR . . . . . 0.623 ' CE1' HD21 ' A' ' 97' ' ' LEU . 19.4 m-85 -106.05 141.76 36.89 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.471 1.107 . . . . 0.0 110.991 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 51.3 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 110.279 179.983 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 27' ' ' THR . . . . . 0.401 ' C ' ' OD1' ' A' ' 46' ' ' ASN . 3.3 m -79.04 155.73 28.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.416 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 2.0 ttm -104.58 129.05 52.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 110.979 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 43.5 pt -134.41 152.82 34.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.524 1.14 . . . . 0.0 109.262 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -103.22 141.4 35.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.418 1.074 . . . . 0.0 110.257 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 6.3 m -116.34 153.66 17.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 179.974 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.626 HG22 ' HG2' ' A' ' 42' ' ' ARG . 64.7 t -123.68 111.69 30.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 109.251 -179.941 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.879 ' SG ' HD21 ' A' ' 71' ' ' LEU . 2.3 m -95.29 114.56 26.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.455 1.097 . . . . 0.0 108.298 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 14.6 m-80 -88.85 100.91 13.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 35' ' ' ASP . . . . . 0.425 ' HB3' HD23 ' A' ' 97' ' ' LEU . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 109.326 179.95 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 17.1 mtmt . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 45.9 t -126.88 114.85 39.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.626 ' HG2' HG22 ' A' ' 32' ' ' VAL . 0.0 OUTLIER -100.11 130.03 46.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 110.261 -179.943 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 71.6 t -129.96 147.06 33.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.44 1.088 . . . . 0.0 109.264 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 8.8 mtmt -97.29 134.63 40.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.3 p -152.46 172.87 15.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 108.313 179.936 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 46' ' ' ASN . . . . . 0.401 ' OD1' ' C ' ' A' ' 27' ' ' THR . 24.8 m-80 -126.58 164.48 21.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 22.4 p -67.96 -18.83 64.86 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.105 . . . . 0.0 110.384 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 13.9 t70 -69.38 -26.31 64.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 47.8 m-20 -94.57 135.93 35.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.31 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 9.1 p -86.66 173.01 9.79 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 0.0 110.397 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 51' ' ' ILE . . . . . 0.633 HG22 ' HD2' ' A' ' 55' ' ' LYS . 14.1 mm -48.93 -39.45 11.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -57.85 -65.44 3.53 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.513 1.133 . . . . 0.0 110.976 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -51.36 -31.09 20.92 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 0.784 . . . . 0.0 109.302 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 54' ' ' LEU . . . . . 0.85 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -69.17 -67.61 0.46 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.251 -179.939 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.85 ' N ' HD13 ' A' ' 54' ' ' LEU . 34.5 mttt -37.99 -39.89 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.545 1.153 . . . . 0.0 109.326 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 37.9 mttt -53.84 -55.48 26.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.143 . . . . 0.0 109.302 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.612 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 10.9 mt -47.08 -58.33 4.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.431 HD12 ' CD1' ' A' ' 54' ' ' LEU . 19.8 mt -47.41 -65.29 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.288 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 59' ' ' ALA . . . . . 0.859 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -47.86 -26.23 1.59 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.117 . . . . 0.0 109.257 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.612 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -80.4 -41.92 23.73 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 1.107 . . . . 0.0 109.317 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 61' ' ' GLN . . . . . 0.423 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.6 OUTLIER -72.45 -46.4 55.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.296 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 34.4 p -73.88 -50.2 21.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 110.411 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 123.63 -8.06 8.87 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.507 1.129 . . . . 0.0 110.938 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 64' ' ' THR . . . . . 0.468 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 19.0 p -71.99 -167.19 0.28 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 0.77 . . . . 0.0 110.411 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 65' ' ' ARG . . . . . 0.435 ' O ' ' N ' ' A' ' 68' ' ' LYS . 0.0 OUTLIER -109.23 134.13 52.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 110.325 179.965 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 15.1 p-90 -55.55 -23.22 25.49 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 108.006 -1.109 . . . . 0.0 108.006 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 3.6 p-10 -96.39 23.8 6.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.316 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 68' ' ' LYS . . . . . 0.435 ' N ' ' O ' ' A' ' 65' ' ' ARG . 4.6 mttt -142.02 17.83 2.11 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 0.0 109.326 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 69' ' ' ILE . . . . . 0.859 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 64.6 mt -119.78 116.22 49.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.551 1.157 . . . . 0.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 4.4 t -108.08 108.56 25.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 109.243 -179.93 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.879 HD21 ' SG ' ' A' ' 33' ' ' CYS . 16.7 mt -94.96 114.64 26.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.153 . . . . 0.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 14.3 mttt -124.6 157.01 36.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.276 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.533 ' HD3' HD12 ' A' ' 95' ' ' LEU . 4.0 tptp -132.68 96.38 3.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 -179.949 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 14.8 m95 63.91 -86.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 107.975 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -135.05 26.29 3.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 111.06 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 10.0 m -115.62 151.94 34.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 110.378 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.2 mt -116.35 124.07 72.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.128 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 8.9 m-85 -90.73 106.38 18.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 0.0 110.988 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 16.6 mmtt -73.48 161.36 30.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 13.1 m-20 -88.55 -19.22 26.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 7.3 p-80 -81.66 -1.71 47.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 109.638 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.404 ' CG1' ' CE2' ' A' ' 87' ' ' TYR . 71.2 t -113.77 125.14 71.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.282 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 3.7 p -74.13 178.31 5.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.939 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 84' ' ' LEU . . . . . 0.421 ' HA ' HD12 ' A' ' 84' ' ' LEU . 0.0 OUTLIER -76.39 -35.45 58.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 109.323 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -63.96 -19.85 63.89 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.526 1.141 . . . . 0.0 111.009 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -80.87 -42.4 21.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 0.766 . . . . 0.0 109.321 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 87' ' ' TYR . . . . . 0.404 ' CE2' ' CG1' ' A' ' 82' ' ' VAL . 18.6 m-85 -83.29 -2.49 55.78 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.956 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER 54.61 39.45 31.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 110.295 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 15.6 mt -62.11 125.84 19.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.289 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 57.9 m-70 -91.47 143.27 26.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.607 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 33.4 t0 -58.15 114.82 2.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 0.0 109.313 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 110.87 0.73 28.77 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.502 1.126 . . . . 0.0 111.034 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 93' ' ' MET . . . . . 0.765 ' HG2' HD11 ' A' ' 95' ' ' LEU . 0.2 OUTLIER -49.79 149.14 2.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 0.79 . . . . 0.0 110.997 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 94' ' ' ASN . . . . . 0.637 ' C ' HD13 ' A' ' 95' ' ' LEU . 4.1 m-80 -121.88 106.59 11.4 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.539 1.149 . . . . 0.0 109.278 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 95' ' ' LEU . . . . . 0.765 HD11 ' HG2' ' A' ' 93' ' ' MET . 0.0 OUTLIER -105.09 169.49 8.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -179.967 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 96' ' ' GLU . . . . . 0.557 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 5.3 mm-40 -91.22 113.71 26.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.252 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 97' ' ' LEU . . . . . 0.62 HD12 ' N ' ' A' ' 98' ' ' TYR . 5.3 tp -88.73 123.69 33.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 98' ' ' TYR . . . . . 0.62 ' N ' HD12 ' A' ' 97' ' ' LEU . 20.4 m-85 -137.0 141.97 42.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 110.957 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 99' ' ' TYR . . . . . 0.45 ' CE1' HD11 ' A' ' 97' ' ' LEU . 24.5 m-85 -107.27 144.19 34.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.102 . . . . 0.0 111.033 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 18.9 mm-40 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.307 179.993 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.2 m -70.34 152.9 43.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.416 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' MET . . . . . 0.427 ' SD ' ' ND2' ' A' ' 46' ' ' ASN . 67.9 mmm -103.02 127.54 50.22 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 110.992 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 5.3 pt -128.38 136.92 58.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.502 1.126 . . . . 0.0 109.264 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.449 ' O ' ' N ' ' A' ' 92' ' ' GLY . 0.6 OUTLIER -91.63 141.32 28.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 110.328 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.661 HG21 HD11 ' A' ' 54' ' ' LEU . 4.6 m -118.9 158.4 20.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.291 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.567 HG22 ' HG2' ' A' ' 42' ' ' ARG . 77.3 t -124.27 100.91 8.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.448 1.093 . . . . 0.0 109.312 179.955 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 33' ' ' CYS . . . . . 0.459 ' SG ' HD11 ' A' ' 71' ' ' LEU . 20.5 m -81.41 120.73 25.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 108.285 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.5 m-80 -87.62 103.25 15.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 109.329 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 35' ' ' ASP . . . . . 0.402 ' C ' ' OD1' ' A' ' 35' ' ' ASP . 40.7 p30 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.103 . . . . 0.0 109.278 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.9 mtmt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.314 -0.625 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 76.3 t -122.7 127.45 74.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.329 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.567 ' HG2' HG22 ' A' ' 32' ' ' VAL . 72.2 mtt85 -108.1 120.43 42.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.122 . . . . 0.0 110.274 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 43' ' ' VAL . . . . . 0.427 HG11 ' HB3' ' A' ' 57' ' ' LEU . 70.5 t -131.03 139.29 51.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.33 141.73 28.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.335 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 45' ' ' CYS . . . . . 0.67 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.3 p -151.14 173.12 14.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 108.31 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 46' ' ' ASN . . . . . 0.427 ' ND2' ' SD ' ' A' ' 28' ' ' MET . 50.7 m-80 -107.08 160.98 15.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 64.2 p -75.07 -22.96 58.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 110.37 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 36.0 t0 -68.96 -27.34 65.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 109.344 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 49' ' ' ASP . . . . . 0.756 ' O ' HD12 ' A' ' 84' ' ' LEU . 1.6 m-20 -83.47 157.64 22.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 109.326 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 12.6 p -109.51 170.24 8.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 110.436 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 51' ' ' ILE . . . . . 0.415 ' CG2' ' HE3' ' A' ' 55' ' ' LYS . 47.1 mm -43.48 -46.89 1.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 109.29 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -46.07 -57.72 6.08 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.473 1.108 . . . . 0.0 111.017 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 14.5 m-20 -59.84 -34.42 73.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.56 0.8 . . . . 0.0 109.309 179.948 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 54' ' ' LEU . . . . . 0.67 HD13 ' SG ' ' A' ' 45' ' ' CYS . 38.1 tp -66.07 -55.0 18.75 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 109.319 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.525 ' HG2' HD23 ' A' ' 71' ' ' LEU . 68.2 mttt -45.61 -54.74 7.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 60' ' ' ALA . 4.9 mttm -44.36 -60.64 1.84 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.297 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.558 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 14.6 mt -42.2 -63.42 0.75 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.424 HD12 ' HA ' ' A' ' 55' ' ' LYS . 7.7 mt -44.43 -62.07 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 59' ' ' ALA . . . . . 0.809 ' HB1' ' O ' ' A' ' 64' ' ' THR . . . -52.53 -29.35 24.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.558 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -75.85 -37.0 59.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.566 1.166 . . . . 0.0 109.287 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 61' ' ' GLN . . . . . 0.441 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.0 OUTLIER -75.37 -54.29 7.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 110.316 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 46.3 p -69.78 -40.55 75.97 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.547 1.154 . . . . 0.0 110.384 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 110.32 3.55 29.25 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.558 1.161 . . . . 0.0 110.994 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 64' ' ' THR . . . . . 0.809 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 6.7 p -81.24 -175.03 5.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 0.768 . . . . 0.0 110.398 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 1.1 mtp180 -99.56 134.41 42.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 110.324 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 15.3 p-90 -60.42 -27.84 67.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 108.005 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 2.3 p-10 -80.66 -3.02 49.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -122.5 38.67 4.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.118 . . . . 0.0 109.294 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 69' ' ' ILE . . . . . 0.712 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 96.2 mt -137.52 128.46 39.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 70' ' ' VAL . . . . . 0.441 ' N ' ' O ' ' A' ' 98' ' ' TYR . 3.4 t -124.81 121.99 62.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 71' ' ' LEU . . . . . 0.784 HD12 ' HB2' ' A' ' 95' ' ' LEU . 4.0 mm? -102.41 114.37 28.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.5 mtpt -120.64 148.58 43.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 0.0 109.304 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 3.0 tptp -127.12 97.59 4.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 109.334 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 1.8 m95 69.77 -77.37 0.05 Allowed 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 6.2 m-85 -134.53 -43.45 0.76 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 111.009 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 37.2 m -62.82 146.95 51.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 110.412 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.8 mp -115.48 128.76 72.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.46 1.1 . . . . 0.0 109.287 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 22.4 m-85 -90.37 117.72 29.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 111.003 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 8.0 mmtt -71.85 177.73 4.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.142 . . . . 0.0 109.334 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 3.8 p-10 -93.99 -10.83 32.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 109.293 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 81' ' ' HIS . . . . . 0.599 ' CE1' HG23 ' A' ' 82' ' ' VAL . 9.3 p80 -86.19 -14.87 42.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.587 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.716 HG11 ' CZ ' ' A' ' 87' ' ' TYR . 77.5 t -96.72 139.83 18.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.257 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.2 p -90.04 167.81 12.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.151 . . . . 0.0 110.004 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 84' ' ' LEU . . . . . 0.756 HD12 ' O ' ' A' ' 49' ' ' ASP . 1.4 mp -72.7 -42.63 64.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 0.0 109.325 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -65.11 -11.92 53.33 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.444 1.09 . . . . 0.0 110.994 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 19.9 m-20 -84.99 -39.43 18.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 0.772 . . . . 0.0 109.351 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 87' ' ' TYR . . . . . 0.716 ' CZ ' HG11 ' A' ' 82' ' ' VAL . 4.6 m-85 -87.21 4.5 42.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 110.986 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER 66.65 15.21 10.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 110.297 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 89' ' ' ILE . . . . . 0.64 ' CD1' HD23 ' A' ' 84' ' ' LEU . 44.2 mt -42.26 135.7 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.315 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 78.8 m80 -108.04 162.07 14.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.097 . . . . 0.0 109.638 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 5.1 t0 -72.98 105.6 4.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.132 . . . . 0.0 109.323 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 92' ' ' GLY . . . . . 0.449 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 126.96 -11.5 6.93 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.558 1.161 . . . . 0.0 111.0 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 2.8 tpp -45.39 141.71 2.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 0.745 . . . . 0.0 111.011 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 6.6 m-80 -108.18 105.44 15.16 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.537 1.148 . . . . 0.0 109.318 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 95' ' ' LEU . . . . . 0.784 ' HB2' HD12 ' A' ' 71' ' ' LEU . 0.6 OUTLIER -99.3 123.27 43.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 96' ' ' GLU . . . . . 0.568 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 44.4 mt-10 -58.31 113.86 2.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 110.29 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 97' ' ' LEU . . . . . 0.627 ' CD1' HG23 ' A' ' 69' ' ' ILE . 21.8 tp -88.06 124.75 34.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 98' ' ' TYR . . . . . 0.568 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 19.8 m-85 -139.81 132.08 28.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 111.011 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 21.0 m-85 -94.07 132.47 38.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 111.031 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 7.5 mm100 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 110.282 -179.998 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.548 0.213 . . . . 0.0 110.976 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -174.41 158.53 2.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.11 . . . . 0.0 109.303 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -143.05 -154.36 6.11 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.492 1.12 . . . . 0.0 110.981 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 178.3 153.56 0.33 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 0.746 . . . . 0.0 110.009 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 65.93 160.03 0.13 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.013 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 18.0 p-80 -140.77 -62.35 0.48 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.095 . . . . 0.0 109.615 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 19.7 m-70 -150.72 170.37 19.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 0.0 109.571 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 1.7 t-80 -147.64 98.35 2.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 109.596 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 4.3 m170 -156.1 149.32 24.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.575 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 36.2 p-80 -124.29 156.16 37.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.149 . . . . 0.0 109.617 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -144.09 66.98 1.27 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.108 . . . . 0.0 109.555 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 69.1 m -134.12 162.26 32.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.988 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -174.3 134.07 0.41 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 110.042 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -95.97 136.92 13.1 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.432 1.082 . . . . 0.0 111.049 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -117.0 119.61 35.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 0.75 . . . . 0.0 109.318 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -59.93 138.05 57.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 109.996 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 2.7 mp 65.61 99.55 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 1.9 m -49.73 114.4 4.13 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.307 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 55.93 4.1 Favored 'Trans proline' 0 C--N 1.361 1.204 0 O-C-N 124.483 1.78 . . . . 0.0 111.01 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 10.1 ttt180 61.0 116.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 110.325 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -79.62 69.49 3.01 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.47 1.106 . . . . 0.0 110.97 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -91.81 133.6 35.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 0.767 . . . . 0.0 109.985 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER 67.29 -74.66 0.07 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.15 . . . . 0.0 110.298 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.36 93.65 0.53 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.502 1.126 . . . . 0.0 110.995 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -54.58 132.32 44.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 0.734 . . . . 0.0 109.314 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -153.48 78.47 1.15 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.465 1.103 . . . . 0.0 109.299 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' THR . . . . . 0.4 ' O ' ' HA ' ' A' ' 46' ' ' ASN . 2.5 m -92.7 153.74 18.76 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.481 1.113 . . . . 0.0 110.4 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -98.53 125.59 43.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.957 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 8.2 pt -139.24 141.73 35.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.295 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -89.91 132.92 35.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.285 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.406 HG21 HD21 ' A' ' 54' ' ' LEU . 4.8 m -111.98 150.18 14.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.299 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.674 HG22 ' HG2' ' A' ' 42' ' ' ARG . 62.0 t -120.62 109.29 25.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.583 ' HB3' HD22 ' A' ' 97' ' ' LEU . 52.2 m -90.4 104.58 17.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.118 . . . . 0.0 108.253 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 8.3 m-80 -75.2 101.12 4.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.28 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -86.72 177.6 7.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.279 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 25.9 mtm-85 -108.62 31.86 5.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.52 1.138 . . . . 0.0 110.285 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 10.6 mt -100.59 -22.03 15.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 0.0 109.332 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 122.66 -42.7 1.57 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.496 1.122 . . . . 0.0 110.972 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.74 139.79 33.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 0.744 . . . . 0.0 109.285 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 7.5 mtmm -73.39 165.96 24.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 109.34 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 68.9 t -133.86 117.91 27.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.258 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.674 ' HG2' HG22 ' A' ' 32' ' ' VAL . 72.0 mtt180 -103.45 151.05 23.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 110.296 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 92.3 t -146.76 153.94 12.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.327 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 22.3 mtmt -107.94 127.54 53.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 0.0 109.297 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' CYS . . . . . 0.748 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.3 p -152.49 173.16 15.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.447 1.092 . . . . 0.0 108.314 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' ASN . . . . . 0.4 ' HA ' ' O ' ' A' ' 27' ' ' THR . 31.1 m-80 -116.89 165.42 13.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.25 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 37.0 p -67.22 -19.7 65.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 110.425 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -69.05 -27.41 65.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.137 . . . . 0.0 109.294 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' ASP . . . . . 0.482 ' O ' HD22 ' A' ' 84' ' ' LEU . 35.0 m-20 -87.96 127.75 35.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 11.6 p -82.92 171.61 13.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 110.406 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 51' ' ' ILE . . . . . 0.46 HD13 ' HA ' ' A' ' 51' ' ' ILE . 14.4 mm -45.71 -49.98 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.322 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -50.08 -58.09 9.16 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.538 1.149 . . . . 0.0 111.025 179.951 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -54.97 -42.78 72.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.44 0.729 . . . . 0.0 109.299 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' LEU . . . . . 0.748 HD13 ' SG ' ' A' ' 45' ' ' CYS . 15.1 tp -61.94 -54.14 45.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.478 ' HE3' HD23 ' A' ' 71' ' ' LEU . 73.5 mttt -48.49 -44.82 36.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 29.9 mttt -51.18 -53.22 36.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.532 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 59.8 mt -55.6 -56.42 20.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.333 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 12.9 mt -44.98 -58.59 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.365 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 59' ' ' ALA . . . . . 0.959 ' HB1' ' O ' ' A' ' 64' ' ' THR . . . -55.22 -28.68 54.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 179.95 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.532 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -76.46 -39.52 53.06 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.461 1.1 . . . . 0.0 109.321 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 61' ' ' GLN . . . . . 0.428 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.3 OUTLIER -73.49 -51.4 17.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 110.313 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 39.9 p -74.52 -42.23 59.26 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 110.403 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 116.47 -11.79 16.25 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.467 1.104 . . . . 0.0 110.99 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 64' ' ' THR . . . . . 0.959 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 9.0 p -65.8 179.92 0.79 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 0.771 . . . . 0.0 110.399 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.49 135.56 34.62 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.485 1.116 . . . . 0.0 110.302 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 20.6 p-90 -58.11 -20.13 37.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 107.968 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.4 p-10 -97.18 13.72 28.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.439 1.087 . . . . 0.0 109.296 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 6.7 mttp -134.29 35.13 3.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 69' ' ' ILE . . . . . 0.826 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 62.7 mt -133.74 123.97 46.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.293 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 70' ' ' VAL . . . . . 0.455 HG12 ' HG3' ' A' ' 72' ' ' LYS . 5.0 t -122.27 128.0 75.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.103 . . . . 0.0 109.269 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.478 HD23 ' HE3' ' A' ' 55' ' ' LYS . 4.5 mm? -107.61 115.17 29.66 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.542 1.151 . . . . 0.0 109.304 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.455 ' HG3' HG12 ' A' ' 70' ' ' VAL . 3.0 mtpm? -124.8 153.27 42.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.521 ' HD3' HD23 ' A' ' 95' ' ' LEU . 5.2 tptp -134.0 104.28 6.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 11.3 m95 65.61 -79.54 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.543 1.152 . . . . 0.0 108.006 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 75' ' ' TYR . . . . . 0.441 ' N ' ' O ' ' A' ' 73' ' ' LYS . 1.6 t80 -149.24 33.43 0.73 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 110.989 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 4.3 m -119.34 133.25 55.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 0.0 110.382 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.4 mt -96.32 135.16 31.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 78' ' ' PHE . . . . . 0.794 ' CD2' ' CE2' ' A' ' 87' ' ' TYR . 10.1 m-85 -100.49 120.67 40.35 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.456 1.098 . . . . 0.0 110.997 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 32.0 mmtt -80.42 176.86 9.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 109.315 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.7 p-10 -97.32 6.54 48.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 1.1 . . . . 0.0 109.329 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 81' ' ' HIS . . . . . 0.515 ' ND1' HG23 ' A' ' 82' ' ' VAL . 0.0 OUTLIER -113.32 0.14 14.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.599 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.549 ' CG1' ' CE2' ' A' ' 87' ' ' TYR . 15.6 t -109.35 118.26 56.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 109.342 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 12.8 p -87.61 -176.67 5.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 109.998 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 84' ' ' LEU . . . . . 0.702 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -75.44 -28.73 59.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.292 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -61.99 -22.97 63.15 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.49 1.119 . . . . 0.0 110.984 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 49.7 m-20 -87.29 -36.53 17.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 0.743 . . . . 0.0 109.285 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 87' ' ' TYR . . . . . 0.794 ' CE2' ' CD2' ' A' ' 78' ' ' PHE . 6.5 m-85 -88.36 -5.73 58.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.132 . . . . 0.0 111.015 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 88' ' ' GLU . . . . . 0.444 ' N ' ' O ' ' A' ' 84' ' ' LEU . 0.0 OUTLIER 51.74 26.18 3.32 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.481 1.113 . . . . 0.0 110.268 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.702 HD12 HD12 ' A' ' 84' ' ' LEU . 8.1 mt -40.93 133.23 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -95.09 149.38 21.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.634 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -61.32 100.13 0.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.327 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 114.61 27.44 3.3 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.477 1.11 . . . . 0.0 111.015 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 93' ' ' MET . . . . . 0.608 ' SD ' HG23 ' A' ' 89' ' ' ILE . 3.6 ttt -81.03 124.1 28.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 0.767 . . . . 0.0 111.0 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 6.4 m-80 -88.07 117.41 26.93 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 95' ' ' LEU . . . . . 0.521 HD23 ' HD3' ' A' ' 73' ' ' LYS . 3.0 mt -118.49 151.76 37.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.558 1.161 . . . . 0.0 109.298 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 96' ' ' GLU . . . . . 0.524 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 3.3 mm-40 -76.91 112.18 13.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 110.3 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 97' ' ' LEU . . . . . 0.699 HD12 ' N ' ' A' ' 98' ' ' TYR . 1.4 tp -89.34 125.64 35.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.103 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 98' ' ' TYR . . . . . 0.699 ' N ' HD12 ' A' ' 97' ' ' LEU . 22.8 m-85 -134.96 145.34 48.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 110.999 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 99' ' ' TYR . . . . . 0.578 ' CE1' HD11 ' A' ' 97' ' ' LEU . 32.4 m-85 -107.54 139.21 42.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 110.995 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 10.7 mm100 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 110.323 179.995 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.262 0 CA-C-O 120.474 0.178 . . . . 0.0 110.988 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.8 mptt -76.36 80.41 3.11 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.55 1.156 . . . . 0.0 109.309 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 169.84 -123.58 1.08 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.447 1.092 . . . . 0.0 111.028 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 82.9 p -176.71 166.0 2.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 0.756 . . . . 0.0 109.993 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -155.65 147.98 23.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 0.0 110.023 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -163.97 161.4 22.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.588 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 45.4 t-80 62.78 147.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.588 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 8.8 t-80 57.13 91.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 109.65 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 1.1 m80 65.87 118.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.597 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 4.9 p80 -164.82 97.83 0.76 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.512 1.132 . . . . 0.0 109.609 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 32.9 m80 -78.07 -58.47 3.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 109.633 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 50.66 89.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 0.0 110.022 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 20.1 m 63.69 79.62 0.25 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.05 -179.949 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -111.36 165.93 12.2 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.491 1.119 . . . . 0.0 111.02 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -157.98 -66.35 0.09 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.486 0.757 . . . . 0.0 109.262 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 66.96 121.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.023 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -115.0 171.73 7.48 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.129 . . . . 0.0 109.29 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 2.5 p -110.16 103.99 54.81 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.335 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 109.9 3.02 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.535 1.808 . . . . 0.0 110.977 -179.935 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 3.8 mtt180 -79.67 142.19 35.77 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.456 1.097 . . . . 0.0 110.303 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 143.39 -169.69 25.79 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.544 1.152 . . . . 0.0 111.009 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 7.7 t 53.39 98.83 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.431 0.724 . . . . 0.0 110.002 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -107.47 38.65 2.09 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.52 1.138 . . . . 0.0 110.3 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 171.42 -86.84 0.08 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.471 1.107 . . . . 0.0 110.997 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -130.01 150.58 51.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 0.748 . . . . 0.0 109.248 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -157.64 77.31 0.83 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -80.09 153.44 28.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.378 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' MET . . . . . 0.629 ' HE2' ' O ' ' A' ' 45' ' ' CYS . 0.0 OUTLIER -97.36 136.66 37.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.982 179.987 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 29' ' ' ILE . . . . . 0.401 HG22 ' HB3' ' A' ' 91' ' ' ASP . 8.1 pt -146.35 159.3 10.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.117 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.409 ' OE1' ' N ' ' A' ' 44' ' ' LYS . 1.3 tt0 -125.02 127.95 47.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.561 HG21 HD21 ' A' ' 54' ' ' LEU . 16.2 m -107.2 174.74 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.117 . . . . 0.0 109.303 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.467 ' CG1' ' HG2' ' A' ' 40' ' ' LYS . 99.5 t -127.24 134.96 64.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.546 1.154 . . . . 0.0 109.257 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.697 ' HB3' HD22 ' A' ' 97' ' ' LEU . 8.7 m -112.56 117.66 32.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 108.303 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 6.9 m120 -92.11 102.63 15.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 109.245 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -86.68 179.14 6.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.296 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 10.1 mmm-85 -69.77 -24.71 63.56 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 110.299 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.521 ' H ' HD22 ' A' ' 37' ' ' LEU . 2.8 mm? -62.12 -20.26 63.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.3 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 83.96 5.85 87.32 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.56 1.163 . . . . 0.0 111.014 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.33 145.33 25.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 0.75 . . . . 0.0 109.353 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 40' ' ' LYS . . . . . 0.467 ' HG2' ' CG1' ' A' ' 32' ' ' VAL . 3.8 mttt -88.83 130.13 35.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.584 1.178 . . . . 0.0 109.309 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 24.5 t -116.83 104.54 16.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 0.0 109.328 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 5.2 mtm180 -88.56 133.12 34.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 110.288 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 43' ' ' VAL . . . . . 0.414 HG22 ' HG3' ' A' ' 61' ' ' GLN . 69.3 t -135.54 139.53 46.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.433 1.083 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 44' ' ' LYS . . . . . 0.409 ' N ' ' OE1' ' A' ' 30' ' ' GLU . 18.9 mtmt -82.24 139.13 34.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 45' ' ' CYS . . . . . 0.629 ' O ' ' HE2' ' A' ' 28' ' ' MET . 1.4 p -148.7 173.08 13.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 108.311 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 46' ' ' ASN . . . . . 0.425 ' OD1' ' CB ' ' A' ' 49' ' ' ASP . 0.2 OUTLIER -123.65 147.79 47.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.292 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 17.0 p -60.94 -26.8 67.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.395 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 5.3 t70 -71.74 -27.7 63.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 109.318 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 49' ' ' ASP . . . . . 0.425 ' CB ' ' OD1' ' A' ' 46' ' ' ASN . 3.0 m-20 -76.68 175.1 9.66 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.125 . . . . 0.0 109.326 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 50' ' ' THR . . . . . 0.422 ' O ' ' N ' ' A' ' 53' ' ' ASP . 38.2 p -127.87 161.45 29.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.374 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 39.3 mm -42.02 -44.21 0.96 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.283 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -52.64 -43.75 59.61 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.47 1.106 . . . . 0.0 110.988 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 53' ' ' ASP . . . . . 0.422 ' N ' ' O ' ' A' ' 50' ' ' THR . 80.8 m-20 -69.11 -28.34 66.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 0.78 . . . . 0.0 109.302 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 54' ' ' LEU . . . . . 0.561 HD21 HG21 ' A' ' 31' ' ' VAL . 56.2 tp -70.39 -50.96 33.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.445 ' HG2' HD23 ' A' ' 71' ' ' LEU . 83.6 mttt -50.29 -45.95 54.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 20.0 mttt -53.95 -51.12 64.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.445 1.09 . . . . 0.0 109.26 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.595 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 23.1 mt -57.35 -56.02 27.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 1.112 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 41.1 mt -45.14 -63.59 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.297 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 59' ' ' ALA . . . . . 0.786 ' HB2' HD11 ' A' ' 69' ' ' ILE . . . -49.88 -28.23 6.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.595 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -77.75 -40.22 41.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.086 . . . . 0.0 109.321 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 61' ' ' GLN . . . . . 0.418 ' N ' ' O ' ' A' ' 57' ' ' LEU . 1.2 mm-40 -72.24 -41.67 66.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 110.277 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 45.2 p -83.91 -51.54 7.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.41 1.069 . . . . 0.0 110.395 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 63' ' ' GLY . . . . . 0.432 ' N ' ' O ' ' A' ' 59' ' ' ALA . . . 125.72 -10.16 7.58 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.535 1.147 . . . . 0.0 111.023 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 64' ' ' THR . . . . . 0.732 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 14.7 p -67.37 -172.16 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 0.776 . . . . 0.0 110.41 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -97.65 136.73 37.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 110.309 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 28.0 p-90 -61.53 -18.84 60.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 107.954 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 3.1 p-10 -98.71 18.47 16.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 6.6 mttm -137.65 35.03 2.44 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 109.273 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 69' ' ' ILE . . . . . 0.786 HD11 ' HB2' ' A' ' 59' ' ' ALA . 60.8 mt -133.41 124.19 48.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 109.259 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.3 t -120.12 121.72 66.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.263 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.827 HD12 ' HB2' ' A' ' 95' ' ' LEU . 1.8 mm? -103.92 114.69 29.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 3.2 mttm -123.25 148.91 45.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.283 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.442 ' HD3' ' CD1' ' A' ' 95' ' ' LEU . 4.2 tptp -124.33 97.48 5.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 22.1 m95 64.84 -85.12 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.148 . . . . 0.0 107.993 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 8.1 m-85 -121.75 -40.62 2.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.973 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 8.9 m -64.92 152.64 42.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 110.4 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.7 mp -114.32 139.15 41.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.34 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 3.4 m-30 -89.57 107.11 18.89 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.148 . . . . 0.0 111.006 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 79' ' ' LYS . . . . . 0.436 ' HB2' HG23 ' A' ' 82' ' ' VAL . 51.9 mmtt -65.77 157.91 29.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -86.9 -9.01 56.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.356 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 5.2 p80 -101.14 7.82 43.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.576 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.515 HG11 ' CZ ' ' A' ' 87' ' ' TYR . 85.9 t -112.75 118.59 58.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.324 179.926 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.9 p -70.33 164.38 24.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 109.993 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 84' ' ' LEU . . . . . 0.744 HD23 HD12 ' A' ' 89' ' ' ILE . 1.9 mp -69.47 -37.14 77.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.265 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -61.65 -19.79 58.61 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.463 1.102 . . . . 0.0 110.994 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 70.2 m-20 -81.94 -48.82 11.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 0.752 . . . . 0.0 109.292 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 87' ' ' TYR . . . . . 0.515 ' CZ ' HG11 ' A' ' 82' ' ' VAL . 5.4 m-85 -72.49 -9.52 58.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 0.0 110.975 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 67.02 32.78 6.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 110.255 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.744 HD12 HD23 ' A' ' 84' ' ' LEU . 71.7 mt -58.96 140.28 17.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.365 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 45.9 m-70 -105.04 155.45 18.96 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 109.607 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 91' ' ' ASP . . . . . 0.405 ' O ' ' CG ' ' A' ' 91' ' ' ASP . 12.1 p-10 -65.87 83.9 0.08 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.581 1.176 . . . . 0.0 109.356 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 133.71 43.75 0.13 Allowed Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.464 1.102 . . . . 0.0 111.028 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 93' ' ' MET . . . . . 0.679 ' SD ' HD11 ' A' ' 95' ' ' LEU . 2.5 ttt -95.73 137.13 35.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 0.757 . . . . 0.0 110.968 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 4.0 m120 -105.67 105.48 15.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.152 . . . . 0.0 109.343 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 95' ' ' LEU . . . . . 0.827 ' HB2' HD12 ' A' ' 71' ' ' LEU . 0.4 OUTLIER -102.31 152.53 20.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.3 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 96' ' ' GLU . . . . . 0.515 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 66.7 mt-10 -68.94 109.46 3.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.122 . . . . 0.0 110.274 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 97' ' ' LEU . . . . . 0.697 HD22 ' HB3' ' A' ' 33' ' ' CYS . 4.6 tp -88.53 123.11 32.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.291 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 98' ' ' TYR . . . . . 0.603 ' N ' HD12 ' A' ' 97' ' ' LEU . 18.5 m-85 -139.85 154.12 47.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.416 1.073 . . . . 0.0 111.021 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 25.3 m-85 -115.82 133.53 55.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.598 1.186 . . . . 0.0 110.983 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 23.6 mm-40 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 110.322 -179.997 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 51.6 mmm . . . . . 0 N--CA 1.453 -0.279 0 CA-C-O 120.512 0.196 . . . . 0.0 111.038 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.3 mttt -162.46 172.89 14.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 109.288 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -54.91 128.43 43.29 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.481 1.113 . . . . 0.0 110.987 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 27.3 t -115.03 -58.55 2.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 0.76 . . . . 0.0 109.964 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.3 t -104.37 166.02 10.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 110.004 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 48.0 p-80 -175.44 163.89 3.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.426 1.079 . . . . 0.0 109.606 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 25.5 m170 -99.51 160.09 14.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.624 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 2.3 t-160 -103.06 169.12 8.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 109.615 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -122.99 165.03 17.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.582 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -59.03 158.4 8.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.61 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 4.2 t-80 -141.76 136.23 30.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.59 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 54.7 p -59.89 146.75 41.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 110.008 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 66.9 m -143.56 144.99 32.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 110.026 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -67.01 -69.02 1.47 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.477 1.111 . . . . 0.0 111.056 179.915 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -45.87 108.61 0.14 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 0.773 . . . . 0.0 109.32 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.9 t -104.01 111.49 24.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 109.993 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -94.49 131.09 40.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.266 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.533 HG23 ' O ' ' A' ' 18' ' ' VAL . 27.6 m -141.72 78.18 18.19 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 128.84 11.8 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.496 1.787 . . . . 0.0 111.001 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 62.41 171.15 0.13 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.499 1.124 . . . . 0.0 110.293 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -53.37 112.28 2.25 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.463 1.102 . . . . 0.0 111.032 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 33.9 p -164.03 170.41 16.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 0.771 . . . . 0.0 109.987 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -41.11 114.55 0.5 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 110.296 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 124.86 100.91 1.33 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.49 1.119 . . . . 0.0 111.004 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -159.11 172.96 17.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 0.759 . . . . 0.0 109.308 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -125.16 80.96 1.92 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 109.261 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 3.3 m -85.91 155.26 21.0 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.15 . . . . 0.0 110.453 179.933 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -95.17 126.72 40.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 110.986 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' ILE . . . . . 0.443 HD11 ' HG ' ' A' ' 84' ' ' LEU . 9.5 pt -138.55 142.68 34.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.335 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.436 ' O ' ' N ' ' A' ' 92' ' ' GLY . 2.3 tt0 -108.14 129.29 55.17 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 110.323 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.414 HG21 HD21 ' A' ' 54' ' ' LEU . 25.7 m -97.89 174.38 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.245 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.439 HG22 ' HG2' ' A' ' 42' ' ' ARG . 86.2 t -133.01 99.41 3.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.783 ' HB3' HD22 ' A' ' 97' ' ' LEU . 56.5 m -77.85 114.16 16.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 108.342 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 3.5 m-80 -84.73 99.9 11.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.581 1.175 . . . . 0.0 109.284 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' ASP . . . . . 0.41 ' HB3' HD23 ' A' ' 97' ' ' LEU . 46.8 p30 -88.95 175.65 7.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 109.302 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.8 mmp_? -101.03 27.27 6.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 110.27 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 41.1 mt -95.38 -24.68 16.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.282 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 119.82 -37.68 3.03 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.504 1.127 . . . . 0.0 110.99 179.965 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -102.15 142.27 33.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 0.782 . . . . 0.0 109.254 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.2 mtmt -81.03 166.65 20.59 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 20.9 t -130.07 129.57 65.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.108 . . . . 0.0 109.278 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.439 ' HG2' HG22 ' A' ' 32' ' ' VAL . 80.2 mtt180 -109.58 126.46 53.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 110.252 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 79.4 t -126.34 140.12 49.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.0 mttt -87.18 132.86 33.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.546 1.154 . . . . 0.0 109.305 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' CYS . . . . . 0.695 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.4 p -152.49 173.27 15.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 108.326 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 20.4 m-80 -124.98 164.22 20.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.263 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 29.2 p -68.74 -21.07 64.4 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.128 . . . . 0.0 110.413 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 39.2 t0 -68.9 -26.35 65.05 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.279 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -91.1 135.48 33.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.258 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 50' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 51' ' ' ILE . 30.4 p -86.58 163.35 17.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.404 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 51' ' ' ILE . . . . . 0.472 ' HA ' HD13 ' A' ' 51' ' ' ILE . 5.2 mm -39.85 -51.45 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -46.89 -55.33 8.45 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.501 1.126 . . . . 0.0 110.988 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -56.95 -40.87 77.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 0.767 . . . . 0.0 109.314 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 54' ' ' LEU . . . . . 0.695 HD13 ' SG ' ' A' ' 45' ' ' CYS . 29.0 tp -60.72 -46.2 91.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.284 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 74.0 mttt -56.41 -41.78 76.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 55.6 mttt -54.38 -55.89 24.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.426 1.079 . . . . 0.0 109.312 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.565 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 46.1 mt -53.1 -56.55 15.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 109.272 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 10.2 mt -44.73 -60.44 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 59' ' ' ALA . . . . . 0.831 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -50.67 -29.73 11.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.565 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -77.18 -38.5 51.51 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.125 . . . . 0.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -70.3 -47.07 62.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 110.282 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 36.7 p -76.78 -51.38 11.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 110.42 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 127.08 -19.65 6.04 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.489 1.118 . . . . 0.0 111.011 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 46.3 p -59.2 -151.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 0.779 . . . . 0.0 110.371 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -120.14 151.29 39.29 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 110.26 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 20.8 p-90 -73.01 -16.57 61.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 107.999 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 67' ' ' ASN . . . . . 0.414 ' OD1' ' C ' ' A' ' 67' ' ' ASN . 40.6 p-10 -99.54 16.7 22.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.258 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -138.93 31.02 2.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.295 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 69' ' ' ILE . . . . . 0.831 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 62.6 mt -130.61 119.78 46.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 70' ' ' VAL . . . . . 0.428 HG12 ' HG3' ' A' ' 72' ' ' LYS . 11.0 t -115.69 116.25 51.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.27 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 91.8 mt -98.76 115.11 28.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.562 1.164 . . . . 0.0 109.299 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.428 ' HG3' HG12 ' A' ' 70' ' ' VAL . 2.8 mtpm? -125.77 151.61 46.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 109.295 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.651 ' HD3' HD23 ' A' ' 95' ' ' LEU . 14.4 tptm -124.16 106.07 10.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.358 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 11.0 m95 65.99 -78.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 108.027 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 75' ' ' TYR . . . . . 0.437 ' N ' ' O ' ' A' ' 73' ' ' LYS . 0.9 OUTLIER -151.67 35.3 0.55 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 111.011 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.5 m -123.19 154.23 38.99 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 110.43 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.1 mt -106.22 131.95 54.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.11 . . . . 0.0 109.288 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 3.5 m-30 -103.19 104.51 14.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 0.0 111.024 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 79' ' ' LYS . . . . . 0.409 ' HB2' HG23 ' A' ' 82' ' ' VAL . 2.9 mmtp -53.82 178.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.292 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.9 p30 -92.9 -24.8 18.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 109.279 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 81' ' ' HIS . . . . . 0.494 ' O ' ' CG ' ' A' ' 81' ' ' HIS . 0.2 OUTLIER -95.37 44.1 1.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.106 . . . . 0.0 109.625 -179.959 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.891 HG11 ' CE2' ' A' ' 87' ' ' TYR . 91.9 t -125.73 112.32 30.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.135 . . . . 0.0 109.333 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 97.5 p -80.21 152.72 29.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 0.0 110.004 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 84' ' ' LEU . . . . . 0.563 ' H ' HD22 ' A' ' 84' ' ' LEU . 2.8 mm? -57.96 -25.11 60.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 109.27 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -77.26 -13.41 83.64 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 60.0 m-20 -82.87 -55.47 4.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 0.774 . . . . 0.0 109.312 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 87' ' ' TYR . . . . . 0.891 ' CE2' HG11 ' A' ' 82' ' ' VAL . 1.8 m-85 -77.37 -6.52 53.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 0.0 111.019 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 11.7 mt-10 66.69 24.46 10.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 110.285 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.464 HD13 HD12 ' A' ' 84' ' ' LEU . 24.5 mt -51.88 139.23 8.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 109.291 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 77.7 m-70 -106.02 158.65 16.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.457 1.098 . . . . 0.0 109.585 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -67.28 100.37 0.8 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 92' ' ' GLY . . . . . 0.436 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 118.83 35.53 0.96 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.465 1.103 . . . . 0.0 110.986 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 8.4 tpp -84.76 147.26 26.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 0.759 . . . . 0.0 111.034 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 8.6 m-80 -111.29 106.56 15.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.502 1.126 . . . . 0.0 109.346 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 95' ' ' LEU . . . . . 0.651 HD23 ' HD3' ' A' ' 73' ' ' LYS . 1.4 mt -112.84 148.02 35.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.458 1.099 . . . . 0.0 109.294 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 96' ' ' GLU . . . . . 0.567 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 42.0 mt-10 -71.26 108.05 4.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.265 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 97' ' ' LEU . . . . . 0.783 HD22 ' HB3' ' A' ' 33' ' ' CYS . 7.1 tp -88.45 125.41 34.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.562 1.164 . . . . 0.0 109.304 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 98' ' ' TYR . . . . . 0.567 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 30.0 m-85 -133.86 160.28 38.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 111.001 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 32.9 m-85 -120.3 135.54 54.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.458 1.099 . . . . 0.0 111.03 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 20.4 mm-40 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 110.328 179.982 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.9 tmm? . . . . . 0 N--CA 1.453 -0.291 0 CA-C-O 120.474 0.178 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 52.53 67.4 0.99 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.141 . . . . 0.0 109.259 179.948 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 178.14 93.87 0.09 OUTLIER Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.484 1.115 . . . . 0.0 110.964 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.34 -58.22 3.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 0.785 . . . . 0.0 109.986 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.4 ' HB3' ' ND1' ' A' ' 6' ' ' HIS . 0.3 OUTLIER -62.41 148.23 46.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.096 . . . . 0.0 110.001 179.989 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.4 ' ND1' ' HB3' ' A' ' 5' ' ' SER . 22.9 p-80 41.75 76.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 109.571 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 6.2 t-80 -175.38 131.44 0.28 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.608 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -65.95 148.11 52.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.576 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 10.8 m80 -47.12 143.71 3.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.656 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 7.6 t60 -103.15 131.95 49.79 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.49 1.118 . . . . 0.0 109.581 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 5.5 t60 -153.16 98.18 2.26 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.613 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -176.58 80.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.983 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -119.28 85.51 2.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.982 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 161.31 -101.35 0.19 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.481 1.113 . . . . 0.0 110.945 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -119.42 139.57 51.82 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 0.767 . . . . 0.0 109.344 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 60.6 m -52.68 143.77 15.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.033 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 79.88 136.96 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 2.8 m -145.96 156.28 51.37 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.094 . . . . 0.0 109.329 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 121.75 6.76 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.485 1.782 . . . . 0.0 110.974 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 1.8 ttp-105 -119.28 166.54 12.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 110.287 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -66.18 151.75 52.06 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.517 1.136 . . . . 0.0 111.019 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -179.36 174.24 1.03 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 0.777 . . . . 0.0 109.998 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 -50.04 134.61 21.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.348 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -157.39 143.07 9.14 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.52 1.138 . . . . 0.0 110.99 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -81.01 178.52 8.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 0.779 . . . . 0.0 109.283 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -98.65 71.5 1.96 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 6.0 m -87.36 156.82 19.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 110.409 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 1.8 ttm -105.07 135.08 47.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 110.994 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 14.5 pt -137.01 149.39 26.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.341 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -101.03 130.3 47.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 110.311 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 15.4 m -105.47 167.52 3.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 97.8 t -132.01 99.46 3.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.617 ' HB3' HD22 ' A' ' 97' ' ' LEU . 22.4 m -78.84 105.21 10.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 108.275 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 4.5 m120 -74.9 101.06 4.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 35' ' ' ASP . . . . . 0.68 ' HB3' HD23 ' A' ' 97' ' ' LEU . 2.1 p30 -94.74 -176.09 3.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.12 . . . . 0.0 109.288 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 7.2 mtm180 -108.92 7.33 25.96 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 110.258 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 6.4 mp -67.2 -25.61 66.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 119.01 -27.68 6.96 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.521 1.138 . . . . 0.0 110.987 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -117.11 143.45 45.78 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 0.749 . . . . 0.0 109.321 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 17.7 mtmt -73.54 156.96 37.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.262 -179.944 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 41' ' ' VAL . . . . . 0.545 HG23 ' OD2' ' A' ' 35' ' ' ASP . 55.1 t -123.22 118.36 54.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 109.307 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 3.4 mtt180 -100.14 134.27 43.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 110.28 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 55.4 t -135.05 145.54 31.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.116 . . . . 0.0 109.294 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.53 133.8 40.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.535 1.147 . . . . 0.0 109.308 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 45' ' ' CYS . . . . . 0.497 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.3 p -152.47 173.2 15.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 108.293 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 28.0 m-80 -122.42 164.07 18.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.344 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 70.7 p -68.82 -23.72 64.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 0.0 110.375 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 5.3 t70 -69.04 -27.02 65.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 49' ' ' ASP . . . . . 0.446 ' O ' HD22 ' A' ' 84' ' ' LEU . 31.9 m-20 -88.72 137.05 32.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.307 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 11.4 p -92.37 172.36 8.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 110.412 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 40.5 mm -51.38 -44.33 31.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -51.72 -41.32 50.34 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.488 1.117 . . . . 0.0 111.008 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 59.6 m-20 -76.93 -37.92 54.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 0.761 . . . . 0.0 109.27 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 54' ' ' LEU . . . . . 0.497 HD13 ' SG ' ' A' ' 45' ' ' CYS . 34.0 tp -63.37 -46.87 84.52 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.585 ' HA ' HD12 ' A' ' 58' ' ' ILE . 79.6 mttt -52.21 -46.38 65.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.276 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 17.3 mttt -51.52 -48.96 62.79 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.288 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.441 ' O ' ' N ' ' A' ' 60' ' ' ALA . 59.4 mt -56.16 -60.67 3.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.255 -179.934 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.585 HD12 ' HA ' ' A' ' 55' ' ' LYS . 8.8 mt -42.69 -55.0 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 109.329 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 59' ' ' ALA . . . . . 0.61 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -56.83 -37.67 71.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -67.46 -35.54 79.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 0.0 109.318 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.62 -65.96 0.76 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 0.0 110.319 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 43.5 p -58.02 -46.9 84.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.377 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 116.93 -7.08 17.29 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.524 1.14 . . . . 0.0 111.041 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 55.0 p -65.54 -142.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.513 0.772 . . . . 0.0 110.384 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 3.6 mtt180 -129.27 140.74 51.33 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 110.286 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 16.6 p-90 -61.1 -18.02 55.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.561 1.163 . . . . 0.0 107.982 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 2.7 p30 -100.58 18.45 19.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 16.8 mttt -138.34 30.25 2.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.305 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 69' ' ' ILE . . . . . 0.61 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 78.9 mt -131.84 117.09 32.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 6.9 t -110.9 123.06 66.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.485 ' HA ' HD13 ' A' ' 71' ' ' LEU . 2.3 mm? -103.51 114.72 29.2 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 2.7 mttt -126.33 148.46 49.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 3.6 tptp -125.09 97.27 5.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 109.257 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 11.4 m95 64.1 -85.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.135 . . . . 0.0 107.99 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 10.0 m-85 -122.24 -40.32 2.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 111.022 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 3.9 m -64.36 150.98 45.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.348 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 4.0 mp -111.27 145.29 17.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 5.9 m-30 -99.51 108.59 21.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 111.027 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 6.2 mmtp -66.1 169.24 7.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -90.93 -19.75 22.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 109.333 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 6.6 p-80 -95.96 26.39 4.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.606 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.521 HG11 ' CZ ' ' A' ' 87' ' ' TYR . 14.4 t -128.15 120.33 53.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.57 1.169 . . . . 0.0 109.329 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 2.6 p -83.92 157.84 21.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 109.981 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 84' ' ' LEU . . . . . 0.767 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -58.29 -36.62 73.58 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.537 1.148 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -57.14 -16.4 19.11 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.482 1.113 . . . . 0.0 110.961 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 6.6 m-20 -83.1 -46.93 12.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 109.31 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 87' ' ' TYR . . . . . 0.521 ' CZ ' HG11 ' A' ' 82' ' ' VAL . 12.2 m-85 -83.25 1.66 39.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 111.026 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER 49.99 28.41 2.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 110.31 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.767 HD12 HD12 ' A' ' 84' ' ' LEU . 48.4 mt -40.54 158.75 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.262 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 90' ' ' HIS . . . . . 0.418 ' N ' ' CG2' ' A' ' 89' ' ' ILE . 89.7 m-70 -121.56 142.06 50.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.624 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -54.16 120.34 6.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 108.46 -10.78 36.01 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.536 1.148 . . . . 0.0 110.977 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 93' ' ' MET . . . . . 0.407 ' HG3' ' N ' ' A' ' 94' ' ' ASN . 0.7 OUTLIER -40.36 160.28 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 0.771 . . . . 0.0 111.001 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 94' ' ' ASN . . . . . 0.407 ' N ' ' HG3' ' A' ' 93' ' ' MET . 6.8 m120 -133.69 106.12 7.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.305 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 95' ' ' LEU . . . . . 0.7 HD22 ' N ' ' A' ' 95' ' ' LEU . 0.4 OUTLIER -98.48 159.99 14.58 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 96' ' ' GLU . . . . . 0.414 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 0.9 OUTLIER -84.22 110.66 18.72 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.122 . . . . 0.0 110.288 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 97' ' ' LEU . . . . . 0.68 HD23 ' HB3' ' A' ' 35' ' ' ASP . 12.6 tp -90.9 127.17 36.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 109.32 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 98' ' ' TYR . . . . . 0.414 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 23.2 m-85 -142.06 137.4 31.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 111.038 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 44.2 m-85 -96.14 137.93 34.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 110.965 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 11.4 mm-40 . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 110.338 179.963 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.7 mtt . . . . . 0 N--CA 1.453 -0.285 0 CA-C-O 120.502 0.191 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -106.1 94.23 5.05 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.271 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 135.2 105.49 0.83 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.484 1.115 . . . . 0.0 110.977 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 77.5 p -163.57 148.21 10.77 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.466 0.745 . . . . 0.0 109.989 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -131.11 155.25 47.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.959 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 3.6 t60 -71.23 169.63 14.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.579 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 60.8 t-80 -105.15 102.45 11.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.609 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -108.93 98.14 7.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.631 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 49.3 p-80 -95.74 119.16 33.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.604 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -148.42 75.81 1.34 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.581 -179.947 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -67.74 -57.93 5.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.608 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 69.46 -69.68 0.16 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.421 1.076 . . . . 0.0 109.952 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 59.91 96.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.987 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -97.11 132.2 10.9 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.498 1.124 . . . . 0.0 111.028 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -159.65 105.88 1.65 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 0.736 . . . . 0.0 109.321 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -136.04 -54.05 0.75 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.983 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.703 ' O ' HG23 ' A' ' 18' ' ' VAL . 1.4 pp -123.63 165.07 17.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.242 -179.946 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.703 HG23 ' O ' ' A' ' 17' ' ' LEU . 0.9 OUTLIER 163.14 -51.68 0.0 OUTLIER Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.098 . . . . 0.0 109.346 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 19' ' ' PRO . . . . . 0.508 ' CD ' ' N ' ' A' ' 18' ' ' VAL . 18.2 Cg_endo -75.09 61.34 5.72 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.519 1.799 . . . . 0.0 110.984 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -130.95 103.1 6.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.289 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 63.38 -144.92 49.7 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.427 1.079 . . . . 0.0 111.007 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -137.61 92.59 2.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 0.766 . . . . 0.0 110.025 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -129.11 104.25 7.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.309 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 76.17 78.93 0.66 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.493 1.12 . . . . 0.0 110.972 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -111.32 104.88 13.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 0.785 . . . . 0.0 109.288 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . 49.95 70.51 0.49 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.242 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 3.6 m -74.97 154.57 38.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.373 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' MET . . . . . 0.414 ' HG2' ' ND2' ' A' ' 46' ' ' ASN . 0.0 OUTLIER -98.75 126.82 44.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 111.016 179.959 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 29' ' ' ILE . . . . . 0.43 HD11 ' HG ' ' A' ' 84' ' ' LEU . 9.3 pt -136.5 152.45 29.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.445 ' O ' ' N ' ' A' ' 92' ' ' GLY . 0.8 OUTLIER -108.31 131.65 54.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 110.28 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 18.5 m -105.67 167.5 3.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.296 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.1 t -132.99 119.51 37.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 109.287 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.749 ' SG ' HD21 ' A' ' 71' ' ' LEU . 1.8 m -102.39 117.06 33.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 108.317 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 -83.78 99.74 10.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 8.5 p30 -88.55 174.07 8.29 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.312 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 12.3 mtm180 -98.89 33.63 2.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.11 . . . . 0.0 110.268 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 71.7 mt -104.21 -22.5 13.38 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 0.0 109.292 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 119.38 -41.45 1.98 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.498 1.124 . . . . 0.0 110.985 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.41 146.17 27.96 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 0.788 . . . . 0.0 109.316 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.6 mtmt -87.04 158.39 19.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.283 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 62.4 t -113.9 124.56 70.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 109.331 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 8.4 mtt85 -106.41 127.66 53.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 110.26 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 43' ' ' VAL . . . . . 0.527 HG21 HG12 ' A' ' 58' ' ' ILE . 95.0 t -132.88 147.67 31.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -95.88 135.08 38.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.114 . . . . 0.0 109.329 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 45' ' ' CYS . . . . . 0.599 ' SG ' HD23 ' A' ' 54' ' ' LEU . 1.4 p -152.75 172.42 16.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 108.277 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 46' ' ' ASN . . . . . 0.42 ' O ' HD23 ' A' ' 84' ' ' LEU . 34.9 m-80 -121.46 163.23 19.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 109.322 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 31.3 p -67.28 -17.97 65.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 110.382 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 40.5 t0 -72.37 -25.99 61.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.337 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -88.63 135.74 33.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.302 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' THR . . . . . 0.405 ' O ' ' C ' ' A' ' 51' ' ' ILE . 41.4 p -86.69 161.37 18.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 110.369 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 51' ' ' ILE . . . . . 0.502 ' HA ' HD13 ' A' ' 51' ' ' ILE . 6.2 mm -39.82 -41.95 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.334 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -56.37 -65.99 3.17 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.492 1.12 . . . . 0.0 111.019 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -47.0 -42.33 17.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 0.756 . . . . 0.0 109.298 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 54' ' ' LEU . . . . . 0.838 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -57.96 -67.78 0.31 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.287 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.838 ' N ' HD13 ' A' ' 54' ' ' LEU . 63.2 mttt -37.91 -49.58 1.24 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.32 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 7.1 mttt -44.92 -59.13 2.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.581 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 15.3 mt -47.04 -61.35 1.92 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.113 . . . . 0.0 109.333 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.527 HG12 HG21 ' A' ' 43' ' ' VAL . 82.8 mt -46.76 -60.03 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 59' ' ' ALA . . . . . 0.884 ' HB2' HD12 ' A' ' 69' ' ' ILE . . . -49.11 -25.05 1.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.294 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.581 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -84.11 -35.74 23.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 61' ' ' GLN . . . . . 0.45 ' N ' ' O ' ' A' ' 58' ' ' ILE . 0.8 OUTLIER -71.79 -41.18 68.62 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.47 1.106 . . . . 0.0 110.314 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 30.8 p -81.61 -50.52 9.25 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.43 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 125.86 -17.34 6.8 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.456 1.098 . . . . 0.0 110.999 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 64' ' ' THR . . . . . 0.415 ' OG1' HD11 ' A' ' 69' ' ' ILE . 50.7 p -59.0 -153.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 0.767 . . . . 0.0 110.394 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 2.7 mtt180 -123.56 134.74 53.8 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.514 1.134 . . . . 0.0 110.33 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 11.2 p-90 -57.06 -27.57 61.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 108.005 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.7 p30 -87.31 10.54 16.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.111 . . . . 0.0 109.253 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 2.9 mmtp -133.83 36.48 3.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.266 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 69' ' ' ILE . . . . . 0.884 HD12 ' HB2' ' A' ' 59' ' ' ALA . 93.8 mt -140.58 109.21 2.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.544 1.152 . . . . 0.0 109.341 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 70' ' ' VAL . . . . . 0.443 HG12 ' HG3' ' A' ' 72' ' ' LYS . 8.9 t -104.78 134.52 45.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.269 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.749 HD21 ' SG ' ' A' ' 33' ' ' CYS . 19.4 mt -111.94 114.52 27.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.443 ' HG3' HG12 ' A' ' 70' ' ' VAL . 3.9 mtpt -123.83 145.0 49.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.152 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.631 ' CD ' HD23 ' A' ' 95' ' ' LEU . 2.4 tptp -119.14 97.16 5.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 3.6 m95 68.25 -72.98 0.09 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.502 1.126 . . . . 0.0 107.993 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 75' ' ' TYR . . . . . 0.596 ' CD1' ' N ' ' A' ' 76' ' ' THR . 41.0 p90 -133.85 -44.04 0.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.135 . . . . 0.0 110.985 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 76' ' ' THR . . . . . 0.596 ' N ' ' CD1' ' A' ' 75' ' ' TYR . 0.9 OUTLIER -63.14 139.76 58.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.405 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.6 mp -100.81 145.12 11.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 78' ' ' PHE . . . . . 0.604 ' CG ' ' CE2' ' A' ' 87' ' ' TYR . 5.5 m-30 -102.87 113.74 27.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 110.976 -179.929 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 79' ' ' LYS . . . . . 0.482 ' O ' HG21 ' A' ' 51' ' ' ILE . 3.6 mmtp -61.47 -174.74 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.266 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 3.2 p-10 -90.9 -34.66 15.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 109.327 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -89.94 53.63 2.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.411 1.069 . . . . 0.0 109.559 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 1.046 HG11 ' CE2' ' A' ' 87' ' ' TYR . 76.8 t -128.59 114.31 33.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 109.282 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 83.8 p -81.67 146.79 29.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.98 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 84' ' ' LEU . . . . . 0.608 ' H ' HD22 ' A' ' 84' ' ' LEU . 2.7 mm? -54.32 -24.5 19.45 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.541 1.151 . . . . 0.0 109.283 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -77.94 -15.02 81.7 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.497 1.123 . . . . 0.0 110.98 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 92.1 m-20 -77.55 -56.76 4.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 0.765 . . . . 0.0 109.266 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 87' ' ' TYR . . . . . 1.046 ' CE2' HG11 ' A' ' 82' ' ' VAL . 4.9 m-85 -81.19 -6.16 58.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 111.024 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 67.47 24.05 8.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 0.0 110.311 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.461 HD12 ' CD1' ' A' ' 84' ' ' LEU . 57.3 mt -49.34 130.44 7.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.485 1.116 . . . . 0.0 109.254 -179.935 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 90' ' ' HIS . . . . . 0.421 ' CE1' ' O ' ' A' ' 91' ' ' ASP . 0.0 OUTLIER -93.33 164.03 13.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.63 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 91' ' ' ASP . . . . . 0.421 ' O ' ' CE1' ' A' ' 90' ' ' HIS . 2.7 t0 -70.94 92.31 0.91 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.285 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 92' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 124.0 39.99 0.47 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.495 1.122 . . . . 0.0 110.976 179.942 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 93' ' ' MET . . . . . 0.443 ' CB ' HG23 ' A' ' 89' ' ' ILE . 8.1 tpp -87.64 141.69 28.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 0.775 . . . . 0.0 110.982 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 12.1 m-80 -106.98 107.0 17.8 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 95' ' ' LEU . . . . . 0.631 HD23 ' CD ' ' A' ' 73' ' ' LYS . 1.1 mt -112.33 148.54 34.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 96' ' ' GLU . . . . . 0.51 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 3.9 mm-40 -70.55 110.49 5.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.293 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 97' ' ' LEU . . . . . 0.711 HD12 ' N ' ' A' ' 98' ' ' TYR . 1.4 tp -88.33 123.49 32.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 98' ' ' TYR . . . . . 0.711 ' N ' HD12 ' A' ' 97' ' ' LEU . 25.1 m-85 -132.02 146.27 51.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 110.933 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 99' ' ' TYR . . . . . 0.516 ' CE1' HD11 ' A' ' 97' ' ' LEU . 41.4 m-85 -110.66 132.32 54.29 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 111.022 179.932 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 37.3 mm-40 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.272 -179.965 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 17.3 mtt . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.446 0.165 . . . . 0.0 111.023 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 7.4 mttp -107.85 131.93 53.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 109.305 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 159.52 -97.7 0.16 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.512 1.133 . . . . 0.0 110.981 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -92.9 -58.25 2.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 0.762 . . . . 0.0 110.004 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.75 -59.13 0.56 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 110.023 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 40.76 75.57 0.08 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.117 . . . . 0.0 109.636 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -90.27 -63.43 1.28 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.584 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 26.1 t60 -141.95 158.23 44.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.628 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 4.1 m80 59.21 166.26 0.05 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.557 179.942 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 6.8 m-70 -114.63 -74.74 0.61 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.585 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 60.09 70.99 0.59 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.615 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -152.21 110.22 3.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 110.01 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -149.36 148.67 29.78 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 1.139 . . . . 0.0 110.012 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -113.03 170.78 13.53 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.497 1.123 . . . . 0.0 110.995 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . 57.2 175.48 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 0.791 . . . . 0.0 109.275 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -116.02 167.94 10.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.554 1.159 . . . . 0.0 109.992 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 66.62 81.12 0.21 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 69.3 t -83.37 114.32 52.4 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.544 1.153 . . . . 0.0 109.273 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 172.92 15.41 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.504 1.792 . . . . 0.0 111.026 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.86 159.32 44.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -101.51 -173.82 28.37 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.561 1.163 . . . . 0.0 110.99 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 60.1 p -115.46 -51.68 2.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 0.766 . . . . 0.0 110.022 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 11.1 tm-20 60.73 153.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.321 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 158.63 161.87 11.42 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.529 1.143 . . . . 0.0 111.046 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . 59.21 167.72 0.06 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 0.771 . . . . 0.0 109.281 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -123.62 79.2 1.67 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.33 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 3.8 m -81.81 155.12 25.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 110.418 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' MET . . . . . 0.428 ' CE ' ' N ' ' A' ' 45' ' ' CYS . 0.0 OUTLIER -95.98 134.32 39.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 111.015 -179.973 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 8.1 pt -142.45 139.27 29.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.135 . . . . 0.0 109.313 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -98.28 124.07 42.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 110.28 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.517 HG21 HD21 ' A' ' 54' ' ' LEU . 17.1 m -96.07 167.83 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.28 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.651 HG22 ' HG2' ' A' ' 42' ' ' ARG . 91.3 t -132.53 114.31 22.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.541 1.151 . . . . 0.0 109.298 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 2.2 m -92.12 101.38 13.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 108.3 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 4.6 m-80 -74.15 99.03 3.27 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.471 1.107 . . . . 0.0 109.351 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' ASP . . . . . 0.738 ' HB3' HD12 ' A' ' 97' ' ' LEU . 6.1 p30 -104.02 179.19 4.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.265 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 11.6 mmm180 -102.0 3.97 39.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 1.141 . . . . 0.0 110.251 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.452 ' N ' ' OD1' ' A' ' 35' ' ' ASP . 37.6 mt -62.13 -14.75 40.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.283 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 108.02 -27.98 13.17 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.53 1.144 . . . . 0.0 111.031 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -121.74 151.4 40.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 0.761 . . . . 0.0 109.297 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.5 mtmp? -83.11 156.07 23.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.143 . . . . 0.0 109.319 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 72.0 t -119.15 101.47 11.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.128 . . . . 0.0 109.302 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.651 ' HG2' HG22 ' A' ' 32' ' ' VAL . 12.1 mtt-85 -90.43 134.74 34.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 73.4 t -135.36 142.73 38.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.122 . . . . 0.0 109.303 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' LYS . . . . . 0.409 ' HB2' ' CE ' ' A' ' 28' ' ' MET . 0.0 OUTLIER -100.28 125.77 46.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.354 179.953 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 45' ' ' CYS . . . . . 0.907 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.5 p -144.68 173.22 12.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 0.0 108.256 -179.927 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 70.0 m-80 -106.83 158.88 16.66 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 1.104 . . . . 0.0 109.268 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 29.9 p -68.06 -20.77 65.0 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.561 1.163 . . . . 0.0 110.422 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -68.94 -27.48 65.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 49' ' ' ASP . . . . . 0.783 ' O ' HD12 ' A' ' 84' ' ' LEU . 0.3 OUTLIER -87.13 134.05 33.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.334 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 50' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 51' ' ' ILE . 33.3 p -86.81 162.25 17.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.449 1.093 . . . . 0.0 110.425 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 51' ' ' ILE . . . . . 0.401 ' C ' ' O ' ' A' ' 50' ' ' THR . 45.0 mm -40.38 -48.17 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.275 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -49.2 -55.28 12.67 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.51 1.131 . . . . 0.0 110.987 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 39.3 m-20 -61.03 -33.57 73.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 0.753 . . . . 0.0 109.347 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 54' ' ' LEU . . . . . 0.907 HD13 ' SG ' ' A' ' 45' ' ' CYS . 38.0 tp -67.95 -53.95 22.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.355 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.483 ' HA ' HD12 ' A' ' 58' ' ' ILE . 61.6 mttt -45.56 -36.15 4.45 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.305 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 6.3 mttt -59.54 -51.96 67.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.504 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 32.7 mt -55.18 -53.32 57.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.147 . . . . 0.0 109.274 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.483 HD12 ' HA ' ' A' ' 55' ' ' LYS . 14.4 mt -48.08 -59.41 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 109.291 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 59' ' ' ALA . . . . . 0.807 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -53.78 -29.01 38.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.504 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -76.95 -38.33 53.51 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.131 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 61' ' ' GLN . . . . . 0.426 ' N ' ' O ' ' A' ' 57' ' ' LEU . 1.1 mm100 -72.1 -48.68 42.18 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.286 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 36.6 p -76.7 -42.12 42.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.399 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 114.73 -5.96 22.48 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.478 1.112 . . . . 0.0 110.948 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 64' ' ' THR . . . . . 0.546 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 20.4 p -71.49 -166.69 0.2 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 0.743 . . . . 0.0 110.402 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -105.23 136.46 44.71 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.157 . . . . 0.0 110.319 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 21.4 p-90 -58.72 -21.78 55.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 107.994 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 30.9 p30 -96.73 20.22 11.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.152 . . . . 0.0 109.317 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 1.3 mtmt -139.34 28.99 2.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.572 1.17 . . . . 0.0 109.294 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 69' ' ' ILE . . . . . 0.807 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 52.4 mt -132.99 119.32 36.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 0.0 109.3 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 70' ' ' VAL . . . . . 0.468 HG11 ' CE ' ' A' ' 72' ' ' LYS . 15.0 t -114.47 123.81 70.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.35 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.434 HD23 ' HA ' ' A' ' 71' ' ' LEU . 21.5 mt -106.57 114.38 28.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.115 . . . . 0.0 109.285 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.468 ' CE ' HG11 ' A' ' 70' ' ' VAL . 79.6 mttt -114.62 159.64 20.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.51 ' HD3' HD23 ' A' ' 95' ' ' LEU . 14.5 tptm -132.17 94.86 3.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 0.0 109.306 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER 70.65 -71.6 0.13 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 108.037 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -136.94 -44.56 0.57 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 110.989 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.8 m -65.06 147.31 53.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.403 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.4 mp -104.49 139.81 24.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.551 1.157 . . . . 0.0 109.292 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 6.2 m-30 -89.82 116.68 28.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 111.003 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 13.4 mmtt -66.62 172.1 4.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 12.0 p-10 -96.68 4.25 51.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 3.8 p80 -117.87 26.38 9.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.582 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.898 HG11 ' CE2' ' A' ' 87' ' ' TYR . 47.9 t -121.6 130.27 74.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.508 1.13 . . . . 0.0 109.252 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.404 ' OG ' ' OD2' ' A' ' 86' ' ' ASP . 30.2 p -82.23 146.8 29.31 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.46 1.1 . . . . 0.0 110.041 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 84' ' ' LEU . . . . . 0.814 HD23 HD13 ' A' ' 89' ' ' ILE . 1.2 mp -59.81 -26.85 66.09 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 109.271 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -73.49 -24.83 74.08 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.482 1.114 . . . . 0.0 110.972 -179.928 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 86' ' ' ASP . . . . . 0.404 ' OD2' ' OG ' ' A' ' 83' ' ' SER . 59.7 m-20 -69.99 -52.62 22.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 0.75 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 87' ' ' TYR . . . . . 0.898 ' CE2' HG11 ' A' ' 82' ' ' VAL . 5.0 m-85 -74.54 -1.13 20.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 65.18 21.56 12.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.273 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.814 HD13 HD23 ' A' ' 84' ' ' LEU . 84.2 mt -43.25 133.93 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 76.3 m80 -104.0 161.23 14.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.595 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -72.68 109.43 6.3 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 110.94 -7.53 29.37 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.545 1.153 . . . . 0.0 110.96 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 93' ' ' MET . . . . . 0.989 ' SD ' HD21 ' A' ' 95' ' ' LEU . 2.0 ttt -50.03 128.24 18.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 0.754 . . . . 0.0 110.998 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 3.6 m-80 -91.47 132.44 36.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 95' ' ' LEU . . . . . 0.989 HD21 ' SD ' ' A' ' 93' ' ' MET . 0.5 OUTLIER -133.81 150.63 51.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.255 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 96' ' ' GLU . . . . . 0.478 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 65.2 mm-40 -68.86 112.15 5.36 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 110.314 179.925 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 97' ' ' LEU . . . . . 0.738 HD12 ' HB3' ' A' ' 35' ' ' ASP . 1.7 tm? -93.3 140.17 29.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.25 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 98' ' ' TYR . . . . . 0.734 ' H ' HD22 ' A' ' 97' ' ' LEU . 25.9 m-85 -150.33 163.16 39.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.562 1.164 . . . . 0.0 111.035 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 99' ' ' TYR . . . . . 0.433 ' CZ ' HD11 ' A' ' 97' ' ' LEU . 28.5 m-85 -126.49 143.75 51.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.171 . . . . 0.0 111.014 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 27.7 mm-40 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 110.284 -179.981 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.4 ptt? . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.495 0.188 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.8 mptt 65.21 158.43 0.1 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 109.257 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -164.81 -161.58 14.08 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.528 1.143 . . . . 0.0 110.964 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 79.8 p -141.73 169.74 17.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 0.754 . . . . 0.0 110.023 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -156.41 167.4 30.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.987 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -132.04 173.13 11.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 109.604 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -134.27 128.77 34.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.599 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -176.6 105.38 0.06 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.63 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -173.02 155.79 3.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.158 . . . . 0.0 109.587 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 4.0 t60 -155.54 152.94 29.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 0.0 109.593 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -165.96 124.41 1.55 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.499 1.124 . . . . 0.0 109.58 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -132.54 111.13 10.98 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.119 . . . . 0.0 110.004 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.79 161.53 28.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.105 . . . . 0.0 110.007 -179.95 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -103.94 141.45 15.26 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.576 1.172 . . . . 0.0 111.001 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -79.89 141.14 36.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 0.742 . . . . 0.0 109.314 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 23.0 p -82.9 133.4 35.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.035 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -66.67 169.16 8.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 109.274 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 98.4 t -86.5 113.84 54.68 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 -45.13 0.29 Allowed 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.526 1.803 . . . . 0.0 110.992 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 5.5 mpt_? -118.92 138.73 52.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.14 . . . . 0.0 110.271 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -124.12 148.25 16.73 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.509 1.131 . . . . 0.0 110.989 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 179.66 161.32 0.86 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 0.745 . . . . 0.0 110.007 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -87.03 129.74 34.77 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 0.0 110.314 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 90.15 82.49 1.36 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.511 1.132 . . . . 0.0 111.005 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -126.48 136.16 52.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 0.784 . . . . 0.0 109.304 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -139.31 91.62 2.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 109.323 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' THR . . . . . 0.4 ' O ' HG23 ' A' ' 47' ' ' THR . 2.1 m -95.54 152.68 18.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 110.459 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' MET . . . . . 0.468 ' CE ' ' HB3' ' A' ' 44' ' ' LYS . 0.0 OUTLIER -89.43 133.99 34.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 110.981 -179.94 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 29' ' ' ILE . . . . . 0.465 ' CB ' ' HB3' ' A' ' 91' ' ' ASP . 2.9 pt -151.61 137.07 11.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.344 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -94.6 135.05 36.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.133 . . . . 0.0 110.327 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 11.5 m -106.07 157.6 6.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 89.0 t -118.7 139.72 45.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.824 ' SG ' HD11 ' A' ' 71' ' ' LEU . 2.2 m -125.66 119.48 28.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 108.299 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 35.1 m-80 -95.97 107.55 19.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.284 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -93.42 -177.45 4.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 2.4 mmt-85 -61.4 -38.14 86.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 110.275 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.518 ' H ' HD22 ' A' ' 37' ' ' LEU . 2.8 mm? -62.19 -21.62 65.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 87.67 -12.44 63.4 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.485 1.116 . . . . 0.0 110.996 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.48 137.51 58.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.439 0.729 . . . . 0.0 109.31 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.6 mttp -90.97 112.69 24.68 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.323 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 69.6 t -96.37 100.43 10.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.455 1.097 . . . . 0.0 109.255 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.96 125.83 35.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.262 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 70.6 t -129.22 139.54 51.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 44' ' ' LYS . . . . . 0.468 ' HB3' ' CE ' ' A' ' 28' ' ' MET . 26.3 mttt -89.5 133.13 34.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.327 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 45' ' ' CYS . . . . . 0.465 ' SG ' HD23 ' A' ' 54' ' ' LEU . 1.2 p -152.47 170.68 19.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 108.285 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 71.1 m-80 -112.39 156.18 22.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.544 1.153 . . . . 0.0 109.314 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' THR . . . . . 0.4 HG23 ' O ' ' A' ' 27' ' ' THR . 20.2 p -69.26 -19.24 63.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 110.421 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 3.3 t0 -69.82 -27.46 64.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 109.331 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 25.9 m-20 -81.53 161.24 23.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.28 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 33.8 p -110.5 160.35 16.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.388 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 51' ' ' ILE . . . . . 0.552 HG22 ' HD2' ' A' ' 55' ' ' LYS . 22.4 mm -40.06 -42.07 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.441 1.088 . . . . 0.0 109.278 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -54.12 -68.25 1.75 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.546 1.154 . . . . 0.0 111.005 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -51.24 -34.5 32.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 0.782 . . . . 0.0 109.324 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 54' ' ' LEU . . . . . 0.871 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.7 OUTLIER -65.64 -66.87 0.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.092 . . . . 0.0 109.288 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.871 ' N ' HD13 ' A' ' 54' ' ' LEU . 69.2 mttt -37.76 -44.4 0.73 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.585 1.178 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 10.2 mttt -50.23 -54.62 19.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.289 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.538 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 20.8 mt -50.05 -59.44 3.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 0.0 109.329 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.563 ' CD1' HD11 ' A' ' 54' ' ' LEU . 47.9 mt -46.48 -59.97 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.402 1.064 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 59' ' ' ALA . . . . . 0.791 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -53.81 -26.72 25.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.538 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -79.48 -35.08 40.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 61' ' ' GLN . . . . . 0.412 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.5 OUTLIER -78.41 -47.18 18.12 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.511 1.132 . . . . 0.0 110.305 179.974 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 16.5 p -75.94 -28.84 58.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.396 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 101.28 -7.65 56.66 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.489 1.118 . . . . 0.0 110.97 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 64' ' ' THR . . . . . 0.674 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 6.5 p -72.52 -176.75 2.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 0.773 . . . . 0.0 110.426 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.69 143.02 28.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.125 . . . . 0.0 110.261 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 23.9 p-90 -65.83 -20.72 66.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 107.969 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 67' ' ' ASN . . . . . 0.415 ' OD1' ' C ' ' A' ' 67' ' ' ASN . 46.9 p30 -93.63 13.85 20.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 8.0 mtmm -134.05 33.0 3.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 69' ' ' ILE . . . . . 0.791 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 90.2 mt -133.41 116.91 26.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 109.354 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.5 t -117.24 117.93 56.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 109.304 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.824 HD11 ' SG ' ' A' ' 33' ' ' CYS . 3.6 mm? -99.05 114.57 27.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.103 . . . . 0.0 109.281 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.6 mtpt -120.83 147.58 45.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.309 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.982 ' HD3' HD23 ' A' ' 95' ' ' LEU . 4.7 tptt -122.38 95.39 4.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.338 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 29.2 m95 66.71 -75.7 0.05 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 108.009 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 75' ' ' TYR . . . . . 0.459 ' N ' ' O ' ' A' ' 73' ' ' LYS . 8.6 t80 -132.63 -43.26 0.92 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 110.951 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.7 m -63.01 144.01 57.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 110.442 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.5 mp -105.19 152.12 7.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.284 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 5.3 m-30 -104.27 121.28 43.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 110.991 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.28 176.07 2.41 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.512 1.132 . . . . 0.0 109.331 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -95.81 -23.94 16.7 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.3 p-80 -101.28 36.52 1.98 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.594 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.6 HG11 ' CE2' ' A' ' 87' ' ' TYR . 57.4 t -127.84 108.99 18.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 82.9 p -67.75 159.81 29.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.155 . . . . 0.0 110.023 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 84' ' ' LEU . . . . . 0.612 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -68.46 -29.23 67.82 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.481 1.113 . . . . 0.0 109.322 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -69.71 -10.06 63.38 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.473 1.108 . . . . 0.0 110.981 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 37.4 m-20 -92.89 -31.19 15.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 0.793 . . . . 0.0 109.303 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 87' ' ' TYR . . . . . 0.6 ' CE2' HG11 ' A' ' 82' ' ' VAL . 2.3 m-85 -91.81 -8.37 46.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 110.984 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER 63.52 36.58 11.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.57 1.169 . . . . 0.0 110.265 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.612 HD12 HD12 ' A' ' 84' ' ' LEU . 51.4 mt -63.59 148.99 11.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 62.1 m-70 -113.1 135.78 53.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 109.565 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 91' ' ' ASP . . . . . 0.465 ' HB3' ' CB ' ' A' ' 29' ' ' ILE . 0.4 OUTLIER -54.09 105.82 0.16 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.243 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 114.87 19.45 6.02 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.45 1.094 . . . . 0.0 110.957 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 93' ' ' MET . . . . . 0.512 ' SD ' HD21 ' A' ' 95' ' ' LEU . 3.4 ttt -77.06 143.99 38.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 0.766 . . . . 0.0 110.995 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 8.1 m-80 -102.32 122.87 45.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 95' ' ' LEU . . . . . 0.982 HD23 ' HD3' ' A' ' 73' ' ' LYS . 1.0 OUTLIER -126.66 160.52 30.51 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.133 . . . . 0.0 109.243 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 1.2 mp0 -83.65 116.85 22.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.494 1.121 . . . . 0.0 110.329 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 97' ' ' LEU . . . . . 0.765 HD22 ' HB3' ' A' ' 33' ' ' CYS . 8.8 tp -94.36 126.71 39.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 98' ' ' TYR . . . . . . . . . . . . . 21.2 m-85 -135.7 141.11 44.88 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.438 1.086 . . . . 0.0 111.017 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 37.7 m-85 -103.85 136.49 43.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.112 . . . . 0.0 110.973 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 18.3 mm-40 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 110.291 179.978 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 CA-C-O 120.486 0.184 . . . . 0.0 111.026 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.8 mptt -138.76 174.81 10.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.321 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 178.48 150.33 8.69 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.577 1.173 . . . . 0.0 111.046 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -165.19 161.36 19.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.458 0.74 . . . . 0.0 110.009 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 94.8 p -148.46 170.96 16.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.971 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -178.06 140.78 0.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 109.569 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 3.0 m-70 -171.39 109.12 0.28 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 0.0 109.616 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -133.12 165.82 23.88 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.444 1.09 . . . . 0.0 109.542 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 1.6 t-80 63.7 117.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.619 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -161.57 136.64 7.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.609 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 2.2 m170 65.72 149.19 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.477 1.111 . . . . 0.0 109.624 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.5 m -101.79 166.34 10.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 110.024 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -108.15 -58.24 2.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 109.978 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 174.83 158.1 17.96 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.464 1.102 . . . . 0.0 110.979 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -161.92 -62.67 0.05 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 0.754 . . . . 0.0 109.303 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 77.4 p -42.05 146.3 0.3 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.996 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 5.1 mt -159.94 68.78 0.4 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.125 . . . . 0.0 109.283 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 68.9 t 55.85 91.2 0.08 OUTLIER Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.31 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 167.81 26.23 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.513 1.797 . . . . 0.0 110.995 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' ARG . . . . . 0.432 ' NH1' ' HB3' ' A' ' 20' ' ' ARG . 0.0 OUTLIER -150.55 53.1 0.89 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.553 1.158 . . . . 0.0 110.328 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 55.32 83.05 0.05 OUTLIER Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.461 1.101 . . . . 0.0 110.988 -179.945 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 16.1 p -164.45 160.53 20.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 0.767 . . . . 0.0 110.018 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 8.0 mt-10 -80.95 95.25 6.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 110.312 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -173.31 -65.94 0.05 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.514 1.134 . . . . 0.0 111.02 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -51.02 100.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 0.78 . . . . 0.0 109.319 179.929 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -150.79 79.23 1.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.448 1.093 . . . . 0.0 109.284 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -93.69 153.55 18.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.383 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -97.08 129.54 44.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 110.998 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 4.7 pt -143.55 144.06 23.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -104.38 129.62 52.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 110.288 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 35.8 m -100.2 175.12 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 94.7 t -132.95 116.82 27.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 109.282 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.644 ' HB3' HD22 ' A' ' 97' ' ' LEU . 1.8 m -95.99 107.88 20.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 108.307 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.7 m-80 -77.47 99.93 5.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' ASP . . . . . 0.568 ' HB3' HD23 ' A' ' 97' ' ' LEU . 1.6 p30 -89.43 173.66 8.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.315 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 26.1 mmm180 -97.47 20.1 12.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 110.288 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 32.1 mt -88.69 -25.6 22.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.15 . . . . 0.0 109.313 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 119.19 -33.7 4.6 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.556 1.16 . . . . 0.0 111.023 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.78 139.85 40.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 0.754 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -78.94 165.88 22.99 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 0.0 109.302 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 29.4 t -130.14 125.87 60.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 23.1 mtt180 -103.76 134.6 46.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 110.301 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 43' ' ' VAL . . . . . 0.418 HG11 ' HB3' ' A' ' 57' ' ' LEU . 57.1 t -133.8 138.34 50.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 109.314 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.19 132.84 34.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.325 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.3 p -152.52 172.94 15.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 108.315 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 15.4 m-80 -122.84 163.33 20.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.11 . . . . 0.0 109.281 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 18.1 p -73.54 -21.49 60.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 110.427 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -70.81 -26.89 63.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 0.0 109.309 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 21.2 m-20 -82.29 159.42 23.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 21.0 p -108.81 161.96 14.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.112 . . . . 0.0 110.406 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 51' ' ' ILE . . . . . 0.507 HG22 ' HD2' ' A' ' 55' ' ' LYS . 19.8 mm -44.66 -34.68 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -58.26 -55.72 29.12 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.513 1.133 . . . . 0.0 110.972 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -63.95 -29.31 70.48 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.53 0.782 . . . . 0.0 109.311 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 54' ' ' LEU . . . . . 0.493 HD23 HD13 ' A' ' 51' ' ' ILE . 24.3 tp -69.47 -58.49 3.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 109.269 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.507 ' HD2' HG22 ' A' ' 51' ' ' ILE . 52.6 mttt -43.59 -50.69 7.25 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.103 . . . . 0.0 109.303 -179.94 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 4.4 mttm -47.97 -58.46 4.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 179.943 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.551 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 13.3 mt -42.69 -63.57 0.76 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 5.5 mt -42.01 -64.31 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.132 . . . . 0.0 109.302 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 59' ' ' ALA . . . . . 0.795 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -49.63 -33.36 15.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.118 . . . . 0.0 109.365 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.551 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -72.69 -35.46 67.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 61' ' ' GLN . . . . . 0.434 ' N ' ' O ' ' A' ' 57' ' ' LEU . 1.7 mm100 -77.37 -53.4 7.72 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.493 1.121 . . . . 0.0 110.323 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 48.4 p -71.63 -39.84 70.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.389 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 63' ' ' GLY . . . . . 0.432 ' N ' ' O ' ' A' ' 59' ' ' ALA . . . 110.02 -1.47 30.03 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.513 1.133 . . . . 0.0 110.995 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 64' ' ' THR . . . . . 0.639 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 18.4 p -75.11 -167.04 0.55 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 0.784 . . . . 0.0 110.41 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 1.1 mpp_? -105.88 133.75 50.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 110.31 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 66' ' ' TRP . . . . . 0.4 ' HA ' HD12 ' A' ' 69' ' ' ILE . 15.1 p-90 -58.48 -23.23 57.33 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 7.8 p30 -88.6 3.15 51.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.158 . . . . 0.0 109.279 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 3.2 mmmt -126.45 35.74 4.6 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 69' ' ' ILE . . . . . 0.795 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 64.3 mt -136.9 120.97 23.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.269 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 70' ' ' VAL . . . . . 0.624 HG11 ' HE3' ' A' ' 72' ' ' LYS . 3.2 t -118.4 125.29 74.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.315 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.609 HD11 ' SG ' ' A' ' 33' ' ' CYS . 3.9 mm? -103.32 114.8 29.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.624 ' HE3' HG11 ' A' ' 70' ' ' VAL . 51.6 mttt -121.43 147.37 45.82 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.565 1.165 . . . . 0.0 109.308 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.532 ' HD3' HD23 ' A' ' 95' ' ' LEU . 8.0 tptt -123.74 97.9 5.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 21.8 m95 64.68 -83.16 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 75' ' ' TYR . . . . . 0.495 ' CD1' ' N ' ' A' ' 76' ' ' THR . 46.0 p90 -124.12 -40.31 2.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 111.029 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 76' ' ' THR . . . . . 0.495 ' N ' ' CD1' ' A' ' 75' ' ' TYR . 1.2 m -63.22 154.27 31.92 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 110.425 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.7 mp -118.26 144.43 26.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 78' ' ' PHE . . . . . 0.427 ' CD1' ' CE2' ' A' ' 87' ' ' TYR . 8.0 m-30 -99.88 130.29 46.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 110.994 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 30.0 mmtt -70.82 175.81 4.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.085 . . . . 0.0 109.315 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -97.54 1.42 48.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.5 p-80 -132.33 43.83 2.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.592 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.558 HG11 ' CE2' ' A' ' 87' ' ' TYR . 16.9 t -127.7 127.51 68.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 60.2 p -76.86 151.27 35.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.963 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 84' ' ' LEU . . . . . 0.679 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -61.89 -31.28 71.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.255 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -67.73 -14.36 65.03 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.49 1.119 . . . . 0.0 111.053 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 79.0 m-20 -78.27 -42.6 30.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 0.754 . . . . 0.0 109.291 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 87' ' ' TYR . . . . . 0.558 ' CE2' HG11 ' A' ' 82' ' ' VAL . 11.0 m-85 -89.2 7.44 35.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 111.016 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 26.5 mt-10 53.6 36.25 23.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 110.259 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.679 HD12 HD12 ' A' ' 84' ' ' LEU . 96.8 mt -61.01 152.7 5.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.154 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 32.0 m-70 -111.76 -177.61 3.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 109.613 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -93.95 101.23 13.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 116.22 12.74 8.81 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.508 1.13 . . . . 0.0 111.016 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 93' ' ' MET . . . . . 0.584 ' SD ' HD21 ' A' ' 95' ' ' LEU . 3.6 ttt -62.13 151.93 34.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 0.768 . . . . 0.0 111.027 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 94' ' ' ASN . . . . . 0.418 ' N ' ' HG2' ' A' ' 93' ' ' MET . 6.7 m-80 -111.54 122.35 47.6 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 95' ' ' LEU . . . . . 0.584 HD21 ' SD ' ' A' ' 93' ' ' MET . 0.9 OUTLIER -122.87 170.02 10.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.268 179.988 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 96' ' ' GLU . . . . . 0.403 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 4.9 mm-40 -97.92 112.3 24.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 110.348 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 97' ' ' LEU . . . . . 0.644 HD22 ' HB3' ' A' ' 33' ' ' CYS . 3.9 tp -89.52 129.1 36.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.277 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 98' ' ' TYR . . . . . 0.48 ' N ' HD12 ' A' ' 97' ' ' LEU . 20.4 m-85 -138.42 147.97 43.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.084 . . . . 0.0 110.996 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 50.1 m-85 -110.06 136.98 48.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.138 . . . . 0.0 110.981 -179.942 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 14.3 mm100 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.298 179.978 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.529 0.204 . . . . 0.0 110.988 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -131.73 153.37 50.13 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.521 1.138 . . . . 0.0 109.265 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -170.18 165.82 39.09 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.513 1.133 . . . . 0.0 110.988 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 25.4 p -66.51 163.02 19.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 0.768 . . . . 0.0 109.987 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.52 162.56 6.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 110.032 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -129.24 90.65 3.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.619 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 31.0 m80 -58.85 173.11 0.46 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.618 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 4.9 p-80 -161.04 154.75 22.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.595 179.941 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 4.2 t-80 -74.45 115.74 14.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 109.589 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -80.63 -62.54 1.64 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 0.0 109.591 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 41.8 t-80 55.21 101.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 109.601 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -174.31 116.31 0.21 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.996 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -126.82 153.33 45.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.994 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 78.69 161.6 19.94 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.508 1.13 . . . . 0.0 111.02 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -171.43 115.12 0.39 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 0.756 . . . . 0.0 109.29 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -178.15 90.71 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.961 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -148.89 150.09 32.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 3.8 m -110.78 154.83 43.09 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.312 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -45.48 0.28 Allowed 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.458 1.768 . . . . 0.0 110.976 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 62.38 83.57 0.15 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.107 . . . . 0.0 110.311 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 82.09 96.88 0.48 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.534 1.146 . . . . 0.0 110.996 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 78.7 p -122.42 133.32 54.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 0.744 . . . . 0.0 109.983 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.6 mp0 61.77 145.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.271 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -83.68 -85.57 0.87 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.53 1.144 . . . . 0.0 111.008 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -94.59 76.74 3.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 0.774 . . . . 0.0 109.313 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -169.78 80.51 0.11 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.272 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -72.72 153.36 41.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.419 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' MET . . . . . 0.415 ' HB2' ' HE3' ' A' ' 28' ' ' MET . 1.4 ttm -105.99 130.32 53.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 110.992 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 20.7 pt -139.07 146.38 26.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.404 ' O ' ' N ' ' A' ' 92' ' ' GLY . 2.3 tt0 -99.06 127.92 45.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.301 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 15.7 m -100.57 161.72 3.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 60.0 t -127.21 128.35 70.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.477 1.111 . . . . 0.0 109.264 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 33.4 m -116.36 134.61 54.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 108.265 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 41.3 m-80 -110.04 99.92 8.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 3.7 p30 -81.79 179.19 7.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.5 mmm180 -62.67 -32.51 73.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 110.268 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.482 ' N ' HD22 ' A' ' 37' ' ' LEU . 3.0 mm? -62.1 -18.28 60.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.353 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 77.51 19.06 76.89 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.76 135.63 39.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 0.77 . . . . 0.0 109.271 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 30.0 mtmt -83.34 116.85 22.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.261 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 55.5 t -104.02 98.14 6.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -87.27 115.35 24.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.291 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 70.4 t -117.9 141.0 38.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.335 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.3 133.14 35.67 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 45' ' ' CYS . . . . . 0.477 ' SG ' HD23 ' A' ' 54' ' ' LEU . 1.5 p -152.24 173.08 15.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 108.243 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 57.2 m-80 -115.48 159.98 20.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 36.7 p -67.2 -23.78 65.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.152 . . . . 0.0 110.377 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 6.9 t0 -69.04 -27.43 65.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 109.31 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -80.8 130.05 34.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.152 . . . . 0.0 109.295 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 8.5 p -79.51 171.63 14.9 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.108 . . . . 0.0 110.39 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 51' ' ' ILE . . . . . 0.469 ' HA ' HD13 ' A' ' 51' ' ' ILE . 7.7 mm -52.8 -41.7 40.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -57.05 -58.9 12.21 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.464 1.103 . . . . 0.0 111.022 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -54.99 -36.12 65.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 0.772 . . . . 0.0 109.27 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 54' ' ' LEU . . . . . 0.832 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -64.31 -67.9 0.4 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 -179.962 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.832 ' N ' HD13 ' A' ' 54' ' ' LEU . 60.1 mttt -38.06 -45.1 0.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.293 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 5.8 mttt -49.39 -53.91 20.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.326 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.55 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 22.1 mt -49.54 -60.56 2.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.438 ' CD1' HD11 ' A' ' 54' ' ' LEU . 35.2 mt -43.09 -63.18 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 59' ' ' ALA . . . . . 0.892 ' HB1' ' O ' ' A' ' 64' ' ' THR . . . -52.08 -31.52 30.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.55 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -72.93 -35.11 66.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 61' ' ' GLN . . . . . 0.436 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.3 OUTLIER -77.52 -74.39 0.26 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 110.292 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 62' ' ' THR . . . . . 0.435 HG23 ' H ' ' A' ' 62' ' ' THR . 53.0 p -51.18 -37.04 44.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 110.423 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 113.35 -8.23 24.64 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.458 1.099 . . . . 0.0 111.008 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 64' ' ' THR . . . . . 0.892 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 1.6 p -68.03 -179.91 1.34 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 0.749 . . . . 0.0 110.461 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.24 139.07 39.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 110.319 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 7.0 p-90 -61.52 -23.87 66.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 108.029 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 13.6 p30 -82.85 -15.04 53.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 9.5 mmtt -111.77 35.78 3.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 0.0 109.304 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 69' ' ' ILE . . . . . 0.838 HD12 ' HB2' ' A' ' 59' ' ' ALA . 80.1 mt -137.32 126.82 36.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.8 t -126.75 123.24 62.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.514 1.134 . . . . 0.0 109.264 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 34.1 mt -101.24 114.8 29.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 1.1 mtpm? -123.78 150.85 43.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.27 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 75' ' ' TYR . 3.7 tptt -124.78 97.59 5.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.118 . . . . 0.0 109.305 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 20.8 m95 66.49 -76.82 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.135 . . . . 0.0 107.991 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 75' ' ' TYR . . . . . 0.451 ' N ' ' O ' ' A' ' 73' ' ' LYS . 24.5 t80 -131.72 -43.61 1.0 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 110.944 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 3.0 m -63.44 149.14 46.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 110.442 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.9 mp -108.22 149.7 11.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.456 1.097 . . . . 0.0 109.265 -179.922 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 5.9 m-30 -93.73 125.05 38.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 111.007 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 10.6 mmtt -76.65 179.79 5.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.264 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -97.56 -38.98 9.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 15.7 p-80 -71.29 -8.71 55.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.626 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.5 HG13 ' CB ' ' A' ' 86' ' ' ASP . 85.3 t -101.97 107.31 21.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 77.5 p -84.09 -171.84 3.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 0.0 110.044 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 84' ' ' LEU . . . . . 0.838 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -72.23 -30.08 64.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 109.334 179.935 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -63.61 -16.69 59.15 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.512 1.132 . . . . 0.0 111.009 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 86' ' ' ASP . . . . . 0.5 ' CB ' HG13 ' A' ' 82' ' ' VAL . 1.9 m-20 -90.31 -40.48 12.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.447 0.733 . . . . 0.0 109.279 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 87' ' ' TYR . . . . . . . . . . . . . 10.2 m-85 -90.31 -2.74 58.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 110.978 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 88' ' ' GLU . . . . . 0.457 ' N ' ' O ' ' A' ' 84' ' ' LEU . 3.1 mt-10 46.58 34.31 2.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.137 . . . . 0.0 110.294 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.838 HD12 HD12 ' A' ' 84' ' ' LEU . 46.6 mt -44.27 146.68 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.135 . . . . 0.0 109.306 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 46.0 m-70 -98.82 146.98 25.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.602 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 3.0 t0 -62.09 91.66 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 92' ' ' GLY . . . . . 0.404 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 119.92 37.17 0.78 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.496 1.123 . . . . 0.0 111.02 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 93' ' ' MET . . . . . 0.679 ' SD ' HD21 ' A' ' 95' ' ' LEU . 4.0 ttt -89.3 130.31 35.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.554 0.796 . . . . 0.0 110.984 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 4.7 m-80 -89.55 127.46 35.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 95' ' ' LEU . . . . . 0.679 HD21 ' SD ' ' A' ' 93' ' ' MET . 2.0 mt -126.86 166.65 17.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.535 1.147 . . . . 0.0 109.267 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 96' ' ' GLU . . . . . 0.544 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 46.8 mt-10 -91.3 109.74 21.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 110.307 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 97' ' ' LEU . . . . . 0.474 HD12 ' N ' ' A' ' 98' ' ' TYR . 6.5 tp -93.12 126.04 38.02 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 1.099 . . . . 0.0 109.322 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 98' ' ' TYR . . . . . 0.544 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 25.3 m-85 -135.6 153.78 51.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 110.974 -179.93 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 47.5 m-85 -111.36 136.98 49.71 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 110.984 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 14.1 mm-40 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.307 -179.995 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.537 0.208 . . . . 0.0 111.042 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.4 mptt -104.88 171.55 7.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.11 . . . . 0.0 109.302 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.98 176.86 23.03 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.466 1.104 . . . . 0.0 111.021 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -169.0 155.79 6.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 0.789 . . . . 0.0 109.983 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 18.2 p -152.32 144.65 24.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.133 . . . . 0.0 109.961 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 1.4 t60 -43.93 134.01 4.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.58 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -159.91 -62.33 0.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.61 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 18.9 m80 -72.98 120.99 19.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.443 1.089 . . . . 0.0 109.555 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' HIS . . . . . 0.412 ' NE2' ' O ' ' A' ' 10' ' ' HIS . 12.6 t60 -173.15 144.46 1.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 109.594 179.936 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.412 ' O ' ' NE2' ' A' ' 9' ' ' HIS . 22.0 p80 -94.15 140.36 29.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.581 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -140.12 170.66 15.43 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.529 1.143 . . . . 0.0 109.606 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -172.93 113.78 0.25 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.431 1.082 . . . . 0.0 110.003 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 57.5 p -145.79 163.72 34.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.154 . . . . 0.0 109.975 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -156.69 117.74 0.8 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.465 1.103 . . . . 0.0 111.0 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -135.26 163.48 29.88 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.455 0.738 . . . . 0.0 109.281 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -172.47 131.32 0.58 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.949 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -96.96 165.17 12.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.293 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.463 HG12 ' O ' ' A' ' 18' ' ' VAL . 66.4 t 58.54 76.36 0.46 Allowed Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.135 . . . . 0.0 109.285 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -179.69 5.24 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.494 1.786 . . . . 0.0 111.021 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 6.5 mtp180 60.69 147.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.347 -179.91 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 94.44 104.99 1.88 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.486 1.116 . . . . 0.0 110.994 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -158.93 114.58 2.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 0.784 . . . . 0.0 110.02 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -111.41 90.37 3.32 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.259 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 106.8 -64.77 0.27 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.498 1.124 . . . . 0.0 111.004 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . 61.29 119.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.544 0.79 . . . . 0.0 109.259 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -142.64 79.52 1.66 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 11.0 m -94.02 157.52 16.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 110.373 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -101.57 132.06 47.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' ILE . . . . . 0.589 HD12 HG22 ' A' ' 89' ' ' ILE . 10.7 pt -136.76 146.51 28.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.442 ' O ' ' N ' ' A' ' 92' ' ' GLY . 2.4 tt0 -108.31 127.31 53.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 110.301 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 15.2 m -100.15 166.73 2.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.128 . . . . 0.0 109.321 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 89.0 t -126.68 99.18 5.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.729 ' HB3' HD22 ' A' ' 97' ' ' LEU . 98.2 m -79.55 106.61 11.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.44 1.088 . . . . 0.0 108.361 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 11.8 m-80 -78.13 102.01 7.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 16.3 p30 -87.77 -177.91 5.93 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.285 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 16.1 mtm180 -107.3 25.29 11.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 22.6 mt -93.13 -26.16 17.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.334 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 123.42 -39.5 2.2 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.505 1.128 . . . . 0.0 110.988 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.14 142.66 33.03 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.503 0.767 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.5 mtmp? -77.81 167.41 21.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 39.3 t -130.52 117.12 38.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.279 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 52.0 mtm180 -99.59 123.4 43.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.295 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 56.3 t -125.56 141.37 45.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.267 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 17.9 mttt -83.9 138.33 33.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -152.74 170.38 20.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 108.317 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 46' ' ' ASN . . . . . 0.684 ' O ' HD23 ' A' ' 84' ' ' LEU . 5.0 m-80 -128.13 170.7 12.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 41.4 p -77.38 -21.72 52.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.094 . . . . 0.0 110.386 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -68.76 -19.47 64.32 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' ASP . . . . . 0.445 ' OD1' ' N ' ' A' ' 50' ' ' THR . 0.0 OUTLIER -93.14 168.78 10.88 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 50' ' ' THR . . . . . 0.445 ' N ' ' OD1' ' A' ' 49' ' ' ASP . 9.2 p -123.99 170.86 10.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 110.36 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 30.0 mm -44.46 -44.64 2.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.133 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -55.56 -59.4 10.58 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.518 1.136 . . . . 0.0 110.987 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 17.4 m-20 -55.56 -41.41 73.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 0.785 . . . . 0.0 109.326 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' LEU . . . . . . . . . . . . . 18.2 tp -60.04 -57.69 11.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.258 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.515 ' HA ' HD12 ' A' ' 58' ' ' ILE . 86.1 mttt -46.72 -46.89 20.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.459 ' HG2' ' CB ' ' A' ' 66' ' ' TRP . 54.8 mttt -49.16 -57.67 6.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.334 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.5 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 72.2 mt -48.43 -56.94 6.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 109.258 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.515 HD12 ' HA ' ' A' ' 55' ' ' LYS . 6.1 mt -44.86 -57.2 0.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.269 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 59' ' ' ALA . . . . . 0.775 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -56.78 -29.9 63.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.541 1.151 . . . . 0.0 109.315 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.5 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -74.67 -40.88 61.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -72.16 -55.22 7.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.265 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 29.3 p -65.71 -54.05 32.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 110.353 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 126.81 -12.48 6.9 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.484 1.115 . . . . 0.0 110.992 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 62.7 p -66.06 -154.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 0.778 . . . . 0.0 110.42 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -117.31 142.33 47.22 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 0.0 110.305 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 66' ' ' TRP . . . . . 0.459 ' CB ' ' HG2' ' A' ' 56' ' ' LYS . 19.0 p-90 -62.69 -17.01 59.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.155 . . . . 0.0 107.991 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.1 p-10 -99.23 14.74 28.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.123 . . . . 0.0 109.28 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 6.1 mtmm -136.61 34.42 2.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.268 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 69' ' ' ILE . . . . . 0.775 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 56.7 mt -134.61 111.79 14.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 109.282 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 70' ' ' VAL . . . . . 0.458 HG12 ' HG3' ' A' ' 72' ' ' LYS . 3.9 t -109.4 117.71 55.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.41 HD23 ' HA ' ' A' ' 71' ' ' LEU . 48.6 mt -99.75 114.87 28.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.322 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.458 ' HG3' HG12 ' A' ' 70' ' ' VAL . 8.1 mttt -120.85 148.69 43.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.153 . . . . 0.0 109.292 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.907 ' HD3' HD23 ' A' ' 95' ' ' LEU . 7.2 tptt -121.66 98.15 5.83 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.555 1.159 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 32.3 m95 65.44 -78.87 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.015 -1.105 . . . . 0.0 108.015 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 75' ' ' TYR . . . . . 0.449 ' N ' ' O ' ' A' ' 73' ' ' LYS . 2.0 t80 -147.16 35.29 0.9 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 111.007 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 49.0 m -122.97 154.34 38.54 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.102 . . . . 0.0 110.367 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.7 mp -115.55 124.73 72.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.283 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 6.0 m-30 -94.97 126.63 40.44 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 110.986 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 7.7 mmtp -79.59 -179.77 7.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 0.0 109.339 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -97.84 -22.85 16.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 81' ' ' HIS . . . . . 0.777 ' CE1' HG23 ' A' ' 82' ' ' VAL . 0.1 OUTLIER -77.92 -17.79 56.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.48 1.112 . . . . 0.0 109.576 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.777 HG23 ' CE1' ' A' ' 81' ' ' HIS . 39.9 t -88.78 122.14 39.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 109.35 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.4 ' HA ' ' HA ' ' A' ' 50' ' ' THR . 17.2 p -91.82 177.97 6.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 110.043 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 84' ' ' LEU . . . . . 0.92 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -71.95 -35.87 69.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -179.968 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -58.65 -18.65 39.07 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.49 1.119 . . . . 0.0 111.004 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -87.25 -42.44 12.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 0.778 . . . . 0.0 109.274 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 87' ' ' TYR . . . . . 0.563 ' CE2' HG11 ' A' ' 82' ' ' VAL . 4.3 m-85 -86.51 -2.68 58.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.559 1.162 . . . . 0.0 111.009 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 88' ' ' GLU . . . . . 0.429 ' N ' ' O ' ' A' ' 84' ' ' LEU . 0.2 OUTLIER 49.46 30.09 3.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 110.284 179.977 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.92 HD12 HD12 ' A' ' 84' ' ' LEU . 40.6 mt -40.42 147.26 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 109.302 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 63.1 m-70 -110.62 136.52 49.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.464 1.102 . . . . 0.0 109.613 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 2.1 t0 -53.52 100.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.567 1.167 . . . . 0.0 109.302 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 92' ' ' GLY . . . . . 0.442 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 117.44 32.86 1.4 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.535 1.147 . . . . 0.0 111.016 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 93' ' ' MET . . . . . 0.853 ' SD ' HD21 ' A' ' 95' ' ' LEU . 5.2 ttm -85.97 127.64 34.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 0.744 . . . . 0.0 110.991 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 5.8 m-80 -87.53 118.26 26.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.444 1.09 . . . . 0.0 109.283 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 95' ' ' LEU . . . . . 0.907 HD23 ' HD3' ' A' ' 73' ' ' LYS . 0.6 OUTLIER -124.17 152.38 42.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 5.9 mt-10 -81.08 114.15 19.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.307 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 97' ' ' LEU . . . . . 0.729 HD22 ' HB3' ' A' ' 33' ' ' CYS . 4.8 tp -90.14 125.21 35.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 98' ' ' TYR . . . . . 0.649 ' N ' HD12 ' A' ' 97' ' ' LEU . 13.7 m-85 -131.28 147.55 52.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 111.009 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 54.1 m-85 -111.72 135.49 52.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.566 1.166 . . . . 0.0 110.966 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 18.6 mm-40 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.113 . . . . 0.0 110.326 -179.995 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 CA-C-O 120.508 0.194 . . . . 0.0 110.985 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 14.4 mttm -48.12 170.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.092 . . . . 0.0 109.301 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 143.13 62.3 0.02 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.486 1.116 . . . . 0.0 111.024 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 1.4 t -48.22 143.42 4.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 0.737 . . . . 0.0 110.024 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 32.5 t 62.34 93.88 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 109.987 179.957 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 2.7 t-80 -79.62 109.42 14.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 109.562 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 7.1 t-80 -169.98 119.78 0.62 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.619 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 76.07 77.72 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.454 1.096 . . . . 0.0 109.581 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -88.57 145.11 25.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 109.631 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -125.19 81.97 2.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.588 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -139.28 155.89 47.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 0.0 109.602 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 64.41 87.28 0.11 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.113 . . . . 0.0 109.981 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 25.7 p -87.53 -58.04 2.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.006 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 111.28 -67.76 0.23 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.521 1.138 . . . . 0.0 110.943 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . 62.5 161.47 0.08 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.448 0.734 . . . . 0.0 109.249 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 16.0 t -150.81 -65.0 0.2 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.478 1.111 . . . . 0.0 109.972 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -59.45 157.13 11.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.283 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.426 ' HA ' ' HD3' ' A' ' 19' ' ' PRO . 0.2 OUTLIER -125.45 133.53 24.96 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 109.267 -179.969 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 19' ' ' PRO . . . . . 0.426 ' HD3' ' HA ' ' A' ' 18' ' ' VAL . 18.3 Cg_endo -75.02 -59.27 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.524 1.802 . . . . 0.0 110.993 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 65.58 148.41 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 110.265 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 135.2 95.4 0.49 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.516 1.135 . . . . 0.0 111.014 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 24.3 m 62.08 118.92 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.55 0.794 . . . . 0.0 110.026 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.2 mt-10 53.36 84.86 0.05 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.431 1.082 . . . . 0.0 110.272 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -171.65 -149.5 6.62 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.506 1.129 . . . . 0.0 111.007 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . 57.06 61.72 2.48 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 0.784 . . . . 0.0 109.308 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -158.66 104.93 1.8 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.327 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 3.6 m -89.43 156.56 18.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.155 . . . . 0.0 110.397 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 1.2 ttm -103.01 138.38 39.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 110.983 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 11.7 pt -146.25 147.55 18.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 109.329 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -100.39 127.54 46.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.324 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 11.9 m -102.56 158.54 4.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 109.281 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.606 HG22 ' HG2' ' A' ' 42' ' ' ARG . 97.7 t -125.34 118.12 51.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.551 1.157 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.737 ' SG ' HD11 ' A' ' 71' ' ' LEU . 2.0 m -105.0 111.79 24.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.489 1.118 . . . . 0.0 108.326 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 7.8 m-80 -83.03 99.96 10.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.105 . . . . 0.0 109.273 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' ASP . . . . . 0.454 ' HB3' HD23 ' A' ' 97' ' ' LEU . 15.0 p30 -82.49 -173.48 4.62 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.1 . . . . 0.0 109.291 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 24.0 mmm180 -104.5 12.19 33.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.432 1.082 . . . . 0.0 110.28 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 7.7 mt -80.98 -24.35 38.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 109.301 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 115.94 -32.3 5.7 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.449 1.093 . . . . 0.0 110.993 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.8 152.11 20.89 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 0.769 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 5.8 mtmt -90.3 163.65 14.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 109.29 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 90.8 t -128.98 119.4 49.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.32 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.606 ' HG2' HG22 ' A' ' 32' ' ' VAL . 51.7 mtp180 -103.21 121.47 42.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.115 . . . . 0.0 110.306 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 54.8 t -126.49 137.5 57.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.133 . . . . 0.0 109.291 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 16.6 mttt -95.55 132.26 40.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.443 1.09 . . . . 0.0 109.304 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 45' ' ' CYS . . . . . 0.572 ' SG ' HD23 ' A' ' 54' ' ' LEU . 1.3 p -147.65 173.03 13.13 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 108.295 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 71.3 m-80 -112.84 155.2 25.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.333 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 66.4 p -64.03 -24.06 67.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.143 . . . . 0.0 110.368 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -69.62 -27.49 65.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 15.7 m-20 -79.26 133.55 36.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 0.0 109.284 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 32.8 p -82.98 163.81 20.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 110.413 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 51' ' ' ILE . . . . . 0.492 ' HA ' HD13 ' A' ' 51' ' ' ILE . 6.1 mm -46.73 -41.35 5.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -56.25 -59.96 9.78 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.51 1.131 . . . . 0.0 110.981 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 8.2 m-20 -55.27 -34.18 63.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 0.76 . . . . 0.0 109.262 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 54' ' ' LEU . . . . . 0.833 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -65.18 -67.75 0.41 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.833 ' N ' HD13 ' A' ' 54' ' ' LEU . 67.9 mttt -38.23 -45.94 1.02 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 109.34 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 45.7 mttt -47.95 -52.91 17.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.122 . . . . 0.0 109.328 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.541 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 12.0 mt -51.95 -61.02 2.52 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 109.257 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.479 ' CD1' HD11 ' A' ' 54' ' ' LEU . 68.2 mt -45.43 -62.84 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 109.314 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 59' ' ' ALA . . . . . 0.682 ' HB2' HD12 ' A' ' 69' ' ' ILE . . . -47.0 -32.52 3.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.541 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -76.18 -42.64 45.79 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 61' ' ' GLN . . . . . 0.416 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.6 OUTLIER -67.0 -38.57 86.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 110.286 -179.99 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 19.9 p -79.5 -65.18 1.03 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.131 . . . . 0.0 110.429 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 138.03 -13.08 3.6 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.463 1.102 . . . . 0.0 110.997 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 64' ' ' THR . . . . . 0.419 HG23 ' H ' ' A' ' 64' ' ' THR . 13.9 p -71.23 -141.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 0.77 . . . . 0.0 110.377 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 65' ' ' ARG . . . . . 0.406 ' HB3' ' ND2' ' A' ' 67' ' ' ASN . 3.6 mpp_? -132.05 146.98 52.41 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.512 1.132 . . . . 0.0 110.29 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 21.4 p-90 -64.02 -22.52 66.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 107.998 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 67' ' ' ASN . . . . . 0.406 ' ND2' ' HB3' ' A' ' 65' ' ' ARG . 11.6 p30 -85.31 -4.45 59.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.328 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -117.83 35.43 4.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 109.308 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 69' ' ' ILE . . . . . 0.682 HD12 ' HB2' ' A' ' 59' ' ' ALA . 91.6 mt -138.09 122.64 22.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 109.308 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 70' ' ' VAL . . . . . 0.418 ' N ' ' O ' ' A' ' 98' ' ' TYR . 3.7 t -120.95 124.44 72.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.737 HD11 ' SG ' ' A' ' 33' ' ' CYS . 3.3 mm? -106.55 114.53 28.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 109.305 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 10.1 mtpt -120.87 150.2 41.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.306 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.431 ' O ' ' N ' ' A' ' 75' ' ' TYR . 6.2 tptt -127.42 94.13 3.9 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.093 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 21.9 m95 65.51 -80.47 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 75' ' ' TYR . . . . . 0.431 ' N ' ' O ' ' A' ' 73' ' ' LYS . 38.9 t80 -125.55 -42.63 1.94 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 110.996 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 3.7 m -63.65 154.06 34.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 110.37 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.0 mt -118.03 128.47 75.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.122 . . . . 0.0 109.316 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 7.0 m-30 -75.2 110.95 9.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.979 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 21.1 mmtm -66.45 -179.39 0.81 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 109.285 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -97.68 -30.19 12.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 109.35 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 52.2 p-80 -80.09 -10.75 59.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 0.0 109.631 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 82' ' ' VAL . . . . . . . . . . . . . 41.2 t -101.45 104.0 15.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 12.0 p -75.93 -164.66 0.38 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 110.015 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 84' ' ' LEU . . . . . 0.963 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -81.66 -35.68 29.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -60.64 -16.52 45.36 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.506 1.129 . . . . 0.0 111.02 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 20.2 m-20 -93.19 -28.76 16.09 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 0.786 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 87' ' ' TYR . . . . . . . . . . . . . 2.4 m-85 -97.59 -4.71 37.1 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.555 1.16 . . . . 0.0 111.001 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 88' ' ' GLU . . . . . 0.432 ' N ' ' O ' ' A' ' 84' ' ' LEU . 44.8 mt-10 54.02 28.07 8.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 110.301 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.963 HD12 HD12 ' A' ' 84' ' ' LEU . 18.8 mt -43.1 153.57 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 109.284 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 35.4 m-70 -109.97 142.91 40.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.609 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 91' ' ' ASP . . . . . 0.403 ' CG ' ' O ' ' A' ' 91' ' ' ASP . 7.5 p-10 -61.81 106.52 0.7 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 114.37 15.18 8.43 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.534 1.147 . . . . 0.0 110.997 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 93' ' ' MET . . . . . 0.809 ' SD ' HD11 ' A' ' 95' ' ' LEU . 3.6 ttt -67.95 155.84 38.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 0.794 . . . . 0.0 111.02 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -126.7 113.92 17.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 95' ' ' LEU . . . . . 0.809 HD11 ' SD ' ' A' ' 93' ' ' MET . 0.0 OUTLIER -108.4 -179.98 4.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 0.0 109.336 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 96' ' ' GLU . . . . . 0.564 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 5.8 mm-40 -96.61 111.34 23.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.28 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 97' ' ' LEU . . . . . 0.558 HD12 ' N ' ' A' ' 98' ' ' TYR . 7.1 tp -91.62 125.32 36.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 98' ' ' TYR . . . . . 0.564 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 21.9 m-85 -139.7 140.81 36.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 111.021 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 69.9 m-85 -103.62 135.77 44.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 110.995 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 15.9 mm-40 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.135 . . . . 0.0 110.26 -179.974 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.518 0.199 . . . . 0.0 110.981 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.4 tttt -148.27 145.84 28.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -106.37 121.83 6.81 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.533 1.146 . . . . 0.0 111.0 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -128.12 109.7 11.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 0.786 . . . . 0.0 109.992 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 60.5 p -76.16 100.41 5.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.99 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 2.6 m170 -114.83 134.32 55.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.588 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 96.3 m-70 -90.34 152.97 20.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.564 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 2.1 t-80 -82.29 114.04 20.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.091 . . . . 0.0 109.591 -180.0 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 1.8 m170 66.42 170.01 0.23 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.522 1.139 . . . . 0.0 109.573 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -160.67 133.48 6.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.636 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -45.24 133.51 6.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.123 . . . . 0.0 109.588 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -169.52 159.22 8.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.987 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -89.84 104.83 17.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.558 1.161 . . . . 0.0 109.985 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -128.98 165.5 21.75 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.516 1.135 . . . . 0.0 111.002 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -160.95 91.72 0.89 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 0.792 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.2 m -92.73 91.23 7.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 110.007 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 1.7 tp -119.59 -64.9 1.21 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.314 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.567 ' O ' HG13 ' A' ' 18' ' ' VAL . 10.1 p -47.53 105.22 0.47 Allowed Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.496 1.123 . . . . 0.0 109.294 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 121.02 6.3 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.476 1.777 . . . . 0.0 110.946 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -125.06 142.59 51.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 110.319 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 166.41 162.53 18.13 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.478 1.111 . . . . 0.0 111.013 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' SER . . . . . 0.436 ' O ' ' N ' ' A' ' 24' ' ' GLY . 97.0 p -132.78 153.01 51.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 0.782 . . . . 0.0 109.998 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 26.7 mt-10 60.81 -82.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 110.311 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' GLY . . . . . 0.436 ' N ' ' O ' ' A' ' 22' ' ' SER . . . -141.47 -114.3 1.07 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.495 1.122 . . . . 0.0 110.996 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.44 121.54 45.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.565 0.803 . . . . 0.0 109.254 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -132.34 48.05 2.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.443 1.09 . . . . 0.0 109.315 179.94 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' THR . . . . . 0.743 ' O ' HG23 ' A' ' 47' ' ' THR . 2.5 m -69.88 153.61 43.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 110.409 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' MET . . . . . 0.474 ' CE ' ' HB2' ' A' ' 44' ' ' LYS . 0.0 OUTLIER -89.17 133.68 34.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 111.042 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 5.2 pt -143.72 136.1 23.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 109.276 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -100.42 128.61 46.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.668 HG21 HD21 ' A' ' 54' ' ' LEU . 7.4 m -98.96 157.21 3.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.444 HG11 ' CD ' ' A' ' 40' ' ' LYS . 80.7 t -125.93 112.49 30.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.319 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.9 ' SG ' HD21 ' A' ' 71' ' ' LEU . 1.8 m -95.3 122.22 37.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 108.274 -179.933 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 32.0 m-80 -105.65 101.26 10.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.582 1.176 . . . . 0.0 109.317 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 35' ' ' ASP . . . . . 0.491 ' HB3' HD23 ' A' ' 97' ' ' LEU . 2.5 p-10 -74.47 -172.87 1.59 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.445 1.09 . . . . 0.0 109.339 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.06 -44.55 97.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 110.315 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.456 ' CD2' ' N ' ' A' ' 37' ' ' LEU . 0.3 OUTLIER -62.22 -15.57 47.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 109.297 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 38' ' ' GLY . . . . . 0.427 ' N ' ' OD1' ' A' ' 35' ' ' ASP . . . 87.33 -12.44 62.72 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.469 1.106 . . . . 0.0 110.979 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 2.3 pttt -48.68 135.77 14.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.539 0.788 . . . . 0.0 109.319 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 40' ' ' LYS . . . . . 0.444 ' CD ' HG11 ' A' ' 32' ' ' VAL . 26.5 mtmt -90.12 136.47 33.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.333 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 75.7 t -126.6 99.37 5.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.5 mtp85 -85.05 125.81 33.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.277 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 43' ' ' VAL . . . . . 0.413 HG21 ' CG1' ' A' ' 58' ' ' ILE . 77.0 t -127.76 142.44 43.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.345 179.944 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 44' ' ' LYS . . . . . 0.474 ' HB2' ' CE ' ' A' ' 28' ' ' MET . 0.0 OUTLIER -90.52 131.22 36.38 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.254 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.3 p -152.62 173.13 15.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.098 . . . . 0.0 108.289 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 31.5 m-20 -119.84 168.22 11.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 109.309 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 47' ' ' THR . . . . . 0.743 HG23 ' O ' ' A' ' 27' ' ' THR . 43.9 p -78.87 -15.25 58.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 110.388 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -72.85 -27.22 61.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.29 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 49' ' ' ASP . . . . . 0.485 ' O ' HD12 ' A' ' 84' ' ' LEU . 0.0 OUTLIER -82.29 172.59 12.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.287 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 50' ' ' THR . . . . . 0.445 ' N ' ' OD1' ' A' ' 49' ' ' ASP . 25.2 p -125.45 165.44 18.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.441 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 51' ' ' ILE . . . . . 0.69 HG22 ' HD2' ' A' ' 55' ' ' LYS . 42.7 mm -40.02 -42.24 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -56.49 -69.73 1.19 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.477 1.11 . . . . 0.0 111.018 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 73.3 m-20 -50.06 -34.41 21.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 0.755 . . . . 0.0 109.327 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 54' ' ' LEU . . . . . 0.884 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.7 OUTLIER -65.38 -67.06 0.47 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 109.273 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.884 ' N ' HD13 ' A' ' 54' ' ' LEU . 63.0 mttt -37.71 -45.11 0.77 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 8.2 mttt -49.26 -55.36 12.92 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 109.294 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.54 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 15.7 mt -48.53 -65.17 0.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.572 HD12 ' CD1' ' A' ' 54' ' ' LEU . 8.1 mt -44.56 -58.72 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 109.319 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 59' ' ' ALA . . . . . 0.952 ' HB2' HD12 ' A' ' 69' ' ' ILE . . . -51.98 -30.98 27.28 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.287 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.54 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -75.96 -38.25 57.74 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -73.58 -53.62 10.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 110.291 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 24.6 p -60.9 -54.87 39.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.15 . . . . 0.0 110.414 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 126.67 -8.53 7.31 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.478 1.111 . . . . 0.0 110.997 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 43.6 p -72.96 -145.42 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 0.752 . . . . 0.0 110.415 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -131.01 145.23 51.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 110.302 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 17.5 p-90 -65.02 -16.67 63.7 Favored 'General case' 0 C--N 1.324 -0.503 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 30.6 p30 -97.01 9.29 42.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.45 1.094 . . . . 0.0 109.293 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 2.4 mtmm -134.92 37.61 3.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 69' ' ' ILE . . . . . 0.952 HD12 ' HB2' ' A' ' 59' ' ' ALA . 98.7 mt -138.38 117.97 14.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 109.258 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 70' ' ' VAL . . . . . 0.538 HG23 ' CD ' ' A' ' 100' ' ' GLN . 6.5 t -112.55 110.63 32.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.9 HD21 ' SG ' ' A' ' 33' ' ' CYS . 27.0 mt -95.98 114.7 26.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.355 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 20.0 mttt -123.56 152.47 41.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.463 ' HB2' ' CE2' ' A' ' 78' ' ' PHE . 1.3 tptp -126.15 100.12 6.18 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 29.7 m95 63.62 -82.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 108.035 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 75' ' ' TYR . . . . . 0.435 ' N ' ' O ' ' A' ' 73' ' ' LYS . 1.2 t80 -141.38 31.76 1.7 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 110.995 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 1.5 m -121.8 147.68 45.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.444 1.09 . . . . 0.0 110.406 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.5 mt -107.16 122.11 60.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 78' ' ' PHE . . . . . 0.463 ' CE2' ' HB2' ' A' ' 73' ' ' LYS . 8.8 m-85 -84.78 113.73 21.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 110.983 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 79' ' ' LYS . . . . . 0.435 ' CB ' ' CE1' ' A' ' 81' ' ' HIS . 23.0 mmtt -79.97 155.7 27.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -82.07 -24.91 34.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 81' ' ' HIS . . . . . 0.444 ' ND1' HG23 ' A' ' 82' ' ' VAL . 16.4 p80 -74.91 -17.15 60.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.601 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.558 ' CG1' ' CE2' ' A' ' 87' ' ' TYR . 17.9 t -97.29 130.41 45.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.15 . . . . 0.0 109.259 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -80.33 168.26 19.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.984 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 84' ' ' LEU . . . . . 0.535 ' HA ' HD12 ' A' ' 89' ' ' ILE . 2.7 mp -68.24 -42.93 78.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.301 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -60.99 -19.93 57.21 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.484 1.115 . . . . 0.0 111.021 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -81.24 -44.78 17.26 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.514 0.773 . . . . 0.0 109.325 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 87' ' ' TYR . . . . . 0.558 ' CE2' ' CG1' ' A' ' 82' ' ' VAL . 5.4 m-85 -76.09 -3.25 34.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.946 -179.95 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 64.6 44.64 3.85 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 110.249 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.535 HD12 ' HA ' ' A' ' 84' ' ' LEU . 89.5 mt -77.54 126.26 37.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.434 1.084 . . . . 0.0 109.334 179.946 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 64.8 m-70 -102.85 152.21 21.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 109.592 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 4.7 t0 -59.57 111.09 1.28 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 109.33 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 123.65 -22.56 6.89 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.531 1.144 . . . . 0.0 111.039 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 93' ' ' MET . . . . . 0.547 ' HG2' HD11 ' A' ' 95' ' ' LEU . 0.1 OUTLIER -38.29 144.91 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 0.794 . . . . 0.0 111.002 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 94' ' ' ASN . . . . . 0.586 ' C ' HD13 ' A' ' 95' ' ' LEU . 3.6 m-80 -119.58 105.37 11.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.27 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 95' ' ' LEU . . . . . 0.862 ' HB2' HD22 ' A' ' 71' ' ' LEU . 0.1 OUTLIER -97.39 139.64 33.03 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 0.0 109.259 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 96' ' ' GLU . . . . . 0.561 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 60.6 mt-10 -62.73 114.45 3.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.483 1.114 . . . . 0.0 110.308 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 97' ' ' LEU . . . . . 0.491 HD23 ' HB3' ' A' ' 35' ' ' ASP . 7.8 tp -88.07 128.16 35.41 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.533 1.146 . . . . 0.0 109.31 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 98' ' ' TYR . . . . . 0.561 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 18.9 m-85 -145.24 142.83 29.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 111.03 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 99' ' ' TYR . . . . . 0.465 ' CE1' HD11 ' A' ' 97' ' ' LEU . 30.4 m-85 -105.02 135.52 46.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 111.015 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 100' ' ' GLN . . . . . 0.538 ' CD ' HG23 ' A' ' 70' ' ' VAL . 3.4 mp0 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 0.0 110.331 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.487 0.184 . . . . 0.0 111.012 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -142.75 161.93 36.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.494 1.121 . . . . 0.0 109.341 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 119.89 127.92 3.62 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.512 1.133 . . . . 0.0 111.021 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 96.3 p -127.35 99.59 5.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 0.794 . . . . 0.0 110.012 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -159.48 103.8 1.6 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 110.024 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -162.12 156.01 21.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 109.628 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 8.2 p-80 -118.71 121.66 40.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.52 1.137 . . . . 0.0 109.573 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' HIS . . . . . 0.58 ' CE1' ' OE1' ' A' ' 30' ' ' GLU . 15.1 p80 -123.47 93.1 3.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 109.587 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 9.6 t-80 -149.14 -50.75 0.15 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 0.0 109.583 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 63.6 m170 59.69 101.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.623 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 26.9 p80 -73.88 142.34 46.03 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 0.0 109.613 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 89.4 p -155.36 112.78 3.33 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 110.011 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -46.91 152.32 0.52 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 110.025 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 108.66 122.86 4.72 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.554 1.159 . . . . 0.0 110.999 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -120.56 142.06 49.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 0.775 . . . . 0.0 109.303 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 62.34 109.59 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 110.019 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -97.48 126.87 43.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.102 . . . . 0.0 109.337 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.509 ' O ' HG13 ' A' ' 18' ' ' VAL . 14.0 p -58.69 110.31 2.52 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 148.27 34.83 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.492 1.785 . . . . 0.0 110.978 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -86.44 -66.5 0.9 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.267 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -156.58 -157.68 8.47 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.501 1.125 . . . . 0.0 110.983 -179.942 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 3.8 m -50.89 -62.93 1.31 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 0.776 . . . . 0.0 110.031 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -101.64 157.17 17.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.265 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 142.18 158.75 7.66 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.544 1.152 . . . . 0.0 111.017 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . 64.32 166.26 0.15 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 0.762 . . . . 0.0 109.26 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -163.24 61.03 0.18 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.308 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -82.32 153.48 25.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 110.396 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -94.44 132.42 39.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 111.031 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' ILE . . . . . 0.457 HG22 ' HB3' ' A' ' 91' ' ' ASP . 3.1 pt -145.74 135.32 17.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.504 1.127 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.58 ' OE1' ' CE1' ' A' ' 8' ' ' HIS . 1.9 tt0 -88.67 135.24 33.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 110.28 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 13.9 m -110.63 157.67 11.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 109.338 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.575 HG22 ' HG2' ' A' ' 42' ' ' ARG . 59.7 t -123.99 117.52 51.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 109.318 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.87 ' HB3' HD12 ' A' ' 97' ' ' LEU . 59.2 m -108.46 103.35 12.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 108.341 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 20.3 m-80 -75.81 99.7 4.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.349 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 35' ' ' ASP . . . . . 0.96 ' CB ' HD22 ' A' ' 97' ' ' LEU . 10.9 p-10 -104.03 -179.47 3.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 0.0 109.287 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -99.62 54.15 0.94 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 110.319 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.796 HD12 ' OD2' ' A' ' 35' ' ' ASP . 14.8 mt -114.33 -11.43 12.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.569 1.168 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 112.42 -42.24 2.01 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.477 1.111 . . . . 0.0 110.966 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -118.6 158.76 24.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 0.784 . . . . 0.0 109.315 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.8 mtmp? -76.54 164.35 26.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.287 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 77.7 t -119.51 98.4 6.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 109.288 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.575 ' HG2' HG22 ' A' ' 32' ' ' VAL . 53.7 mtt-85 -93.69 108.35 20.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 110.309 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 71.0 t -115.63 143.62 25.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 1.5 mttt -90.08 132.29 35.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.314 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.6 p -151.16 173.49 14.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 108.294 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 28.9 m-80 -120.19 163.04 18.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.114 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 18.3 p -69.63 -19.53 63.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.394 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 34.2 t70 -71.95 -27.54 62.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 31.5 m-20 -84.3 138.69 32.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 17.2 p -89.17 164.82 14.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 0.0 110.383 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 51' ' ' ILE . . . . . 0.628 HG22 ' HD2' ' A' ' 55' ' ' LYS . 10.0 mm -46.01 -44.07 5.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.297 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -52.88 -60.14 8.41 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.541 1.15 . . . . 0.0 110.979 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 22.8 m-20 -55.9 -39.03 71.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.464 0.743 . . . . 0.0 109.308 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 54' ' ' LEU . . . . . 0.858 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.8 OUTLIER -62.21 -67.33 0.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.266 -179.963 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.858 ' N ' HD13 ' A' ' 54' ' ' LEU . 72.0 mttt -38.88 -48.02 1.5 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 109.318 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 46.0 mttt -46.38 -54.71 8.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.633 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 13.7 mt -50.42 -59.78 3.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 109.331 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.516 ' CD1' HD11 ' A' ' 54' ' ' LEU . 42.5 mt -43.3 -66.3 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.278 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 59' ' ' ALA . . . . . 0.787 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -46.71 -28.44 1.5 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.126 . . . . 0.0 109.315 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.633 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -78.97 -40.58 31.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.288 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 61' ' ' GLN . . . . . 0.442 ' N ' ' O ' ' A' ' 58' ' ' ILE . 2.1 mm-40 -72.5 -42.81 64.43 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 110.295 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 79.6 p -80.12 -49.86 11.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 110.377 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 120.62 1.69 11.95 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.458 1.098 . . . . 0.0 110.978 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 64' ' ' THR . . . . . 0.661 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 13.5 p -81.22 -169.87 2.47 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 0.779 . . . . 0.0 110.431 179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -101.59 133.87 45.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 110.242 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 20.1 p-90 -58.38 -19.2 33.79 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 108.018 -1.104 . . . . 0.0 108.018 179.926 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 14.2 p30 -97.95 14.07 28.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.153 . . . . 0.0 109.269 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 15.8 mttt -132.6 29.73 4.17 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.461 1.101 . . . . 0.0 109.33 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 69' ' ' ILE . . . . . 0.787 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 43.2 mt -132.57 109.44 14.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.293 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 15.1 t -105.14 115.6 47.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.117 . . . . 0.0 109.28 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.403 HD23 ' HA ' ' A' ' 71' ' ' LEU . 13.8 mt -102.37 114.17 28.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 109.3 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.9 mttt -123.85 165.59 17.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.447 ' O ' ' N ' ' A' ' 75' ' ' TYR . 5.5 tptp -135.03 99.04 4.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.293 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 29.0 m95 65.07 -80.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 107.986 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 75' ' ' TYR . . . . . 0.447 ' N ' ' O ' ' A' ' 73' ' ' LYS . 0.1 OUTLIER -143.54 31.36 1.33 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 111.004 179.975 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 53.7 m -123.19 140.32 53.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 110.446 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.7 mp -100.21 126.91 53.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 78' ' ' PHE . . . . . 0.462 ' CE2' HD12 ' A' ' 95' ' ' LEU . 6.6 m-30 -92.68 105.01 17.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 110.997 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 79' ' ' LYS . . . . . 0.515 ' HB2' HG23 ' A' ' 82' ' ' VAL . 15.9 mmtt -57.92 165.6 1.76 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.341 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -88.32 -19.6 26.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.8 p80 -86.99 -12.94 45.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.621 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.515 HG23 ' HB2' ' A' ' 79' ' ' LYS . 47.6 t -95.6 124.94 48.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 2.6 p -93.47 -178.5 4.74 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 110.022 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 84' ' ' LEU . . . . . 0.699 ' HA ' HD12 ' A' ' 89' ' ' ILE . 0.4 OUTLIER -68.16 -39.01 82.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 109.277 -179.995 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -58.24 -25.85 57.96 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.525 1.14 . . . . 0.0 110.992 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 86' ' ' ASP . . . . . 0.454 ' CB ' HG13 ' A' ' 82' ' ' VAL . 1.0 OUTLIER -73.99 -43.58 57.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 0.745 . . . . 0.0 109.289 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 87' ' ' TYR . . . . . 0.454 ' CZ ' HG11 ' A' ' 82' ' ' VAL . 20.4 m-85 -88.08 -0.75 57.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.987 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 49.42 43.35 23.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.699 HD12 ' HA ' ' A' ' 84' ' ' LEU . 21.7 mt -61.8 167.05 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.342 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 90' ' ' HIS . . . . . 0.52 ' N ' HG22 ' A' ' 89' ' ' ILE . 60.2 m-70 -120.85 146.9 46.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.643 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 91' ' ' ASP . . . . . 0.457 ' HB3' HG22 ' A' ' 29' ' ' ILE . 28.6 p-10 -59.01 109.85 0.92 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.272 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 114.22 22.41 5.22 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.534 1.146 . . . . 0.0 111.004 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 93' ' ' MET . . . . . 0.407 ' HG3' ' N ' ' A' ' 94' ' ' ASN . 1.3 tpt -75.85 153.07 37.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 0.791 . . . . 0.0 110.978 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 94' ' ' ASN . . . . . 0.407 ' N ' ' HG3' ' A' ' 93' ' ' MET . 3.7 m-80 -122.26 105.29 10.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 95' ' ' LEU . . . . . 0.697 HD22 ' N ' ' A' ' 95' ' ' LEU . 0.8 OUTLIER -97.62 155.5 16.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.276 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 96' ' ' GLU . . . . . 0.505 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 4.5 mm-40 -77.74 114.45 16.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 110.284 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 97' ' ' LEU . . . . . 0.96 HD22 ' CB ' ' A' ' 35' ' ' ASP . 9.0 tt -89.69 134.86 33.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.434 1.084 . . . . 0.0 109.294 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 98' ' ' TYR . . . . . 0.584 ' CD1' ' O ' ' A' ' 97' ' ' LEU . 21.2 m-85 -150.59 132.03 14.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 111.025 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 99' ' ' TYR . . . . . 0.746 ' CE1' HD21 ' A' ' 97' ' ' LEU . 24.5 m-85 -96.87 142.41 28.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 110.991 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 15.5 mm100 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.286 179.997 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 CA-C-O 120.488 0.185 . . . . 0.0 111.026 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.2 mtmt 71.69 -69.76 0.18 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 109.292 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 123.11 -169.08 15.32 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.497 1.123 . . . . 0.0 111.003 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 39.9 t -179.86 125.95 0.08 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 0.772 . . . . 0.0 110.007 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 4.0 m -78.33 89.33 4.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.454 1.096 . . . . 0.0 109.96 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 1.7 p-80 -77.81 141.13 39.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.623 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 63.7 t60 -171.84 -62.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.592 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 1.1 m-70 58.16 90.84 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 109.567 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -131.82 104.75 7.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 109.63 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -161.83 -61.94 0.05 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.453 1.096 . . . . 0.0 109.604 -179.938 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 1.1 t-80 74.41 -63.01 0.44 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 0.0 109.597 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.2 t 65.88 99.47 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.978 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 29.1 t -135.17 127.04 29.42 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.505 1.128 . . . . 0.0 109.988 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 90.9 117.12 1.97 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.497 1.123 . . . . 0.0 110.981 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -173.24 118.87 0.31 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.496 0.762 . . . . 0.0 109.27 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 33.1 t -176.31 82.3 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 110.04 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -162.01 151.62 16.26 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.333 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 8.1 p -126.15 120.6 23.82 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.476 1.11 . . . . 0.0 109.299 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 -53.18 0.1 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.447 1.762 . . . . 0.0 111.032 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 61.27 107.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 110.301 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -174.77 -71.45 0.05 OUTLIER Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.513 1.133 . . . . 0.0 110.989 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.27 131.46 37.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 0.754 . . . . 0.0 110.01 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -47.88 164.08 0.05 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 110.279 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -104.39 -72.33 0.88 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.507 1.129 . . . . 0.0 111.006 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . 47.38 49.61 15.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 0.748 . . . . 0.0 109.278 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -152.37 100.03 2.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.3 m -95.99 155.15 16.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 0.0 110.373 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 28' ' ' MET . . . . . 0.446 ' HE2' ' O ' ' A' ' 45' ' ' CYS . 0.0 OUTLIER -99.16 128.41 45.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 110.995 179.988 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 29' ' ' ILE . . . . . 0.506 HG22 ' HB3' ' A' ' 91' ' ' ASP . 9.2 pt -140.68 141.13 32.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.448 ' O ' ' N ' ' A' ' 92' ' ' GLY . 0.8 OUTLIER -103.85 129.29 51.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 110.268 -179.967 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.574 HG21 HD21 ' A' ' 54' ' ' LEU . 16.0 m -105.91 162.98 4.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 109.302 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.513 HG22 ' HG3' ' A' ' 42' ' ' ARG . 88.5 t -120.79 137.09 55.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.832 ' HB3' HD12 ' A' ' 97' ' ' LEU . 18.8 m -114.28 101.87 9.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 108.294 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 34' ' ' ASN . . . . . 0.438 ' ND2' ' OD1' ' A' ' 94' ' ' ASN . 23.7 m-20 -87.73 99.24 11.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 35' ' ' ASP . . . . . 0.978 ' CB ' HD22 ' A' ' 97' ' ' LEU . 1.1 p-10 -90.78 177.6 6.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 2.0 mmm180 -51.13 -41.72 60.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 0.0 110.267 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 18.0 mt -61.16 -16.43 44.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.314 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 79.75 -5.48 61.4 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.532 1.145 . . . . 0.0 110.993 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -63.08 131.19 47.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 0.758 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 40' ' ' LYS . . . . . 0.464 ' HD3' HG11 ' A' ' 32' ' ' VAL . 15.5 mtmt -91.07 107.24 19.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 109.311 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 85.9 t -92.19 98.0 7.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.316 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.513 ' HG3' HG22 ' A' ' 32' ' ' VAL . 0.0 OUTLIER -86.7 113.84 22.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.315 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 73.7 t -118.95 141.92 36.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 44' ' ' LYS . . . . . 0.408 ' HB2' ' HE1' ' A' ' 28' ' ' MET . 0.0 OUTLIER -86.19 129.78 34.74 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.979 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 45' ' ' CYS . . . . . 0.446 ' O ' ' HE2' ' A' ' 28' ' ' MET . 1.5 p -148.78 173.07 13.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.108 . . . . 0.0 108.364 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 46' ' ' ASN . . . . . 0.445 ' O ' HD23 ' A' ' 84' ' ' LEU . 18.1 m-80 -125.41 162.43 24.85 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.515 1.134 . . . . 0.0 109.325 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 23.4 p -67.36 -16.0 64.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 110.376 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 48' ' ' ASP . . . . . 0.405 ' CG ' ' OD1' ' A' ' 49' ' ' ASP . 1.0 OUTLIER -74.72 -28.22 60.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.556 1.16 . . . . 0.0 109.319 -179.985 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 49' ' ' ASP . . . . . 0.405 ' OD1' ' CG ' ' A' ' 48' ' ' ASP . 0.5 OUTLIER -84.22 143.53 29.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 109.279 179.979 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 50' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 51' ' ' ILE . 43.0 p -96.12 157.55 15.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 110.34 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 51' ' ' ILE . . . . . 0.517 HD13 ' HA ' ' A' ' 51' ' ' ILE . 10.1 mm -39.74 -44.61 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -51.38 -55.14 20.92 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.468 1.105 . . . . 0.0 110.963 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 43.3 m-20 -58.15 -39.07 77.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 0.76 . . . . 0.0 109.329 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 54' ' ' LEU . . . . . 0.574 HD21 HG21 ' A' ' 31' ' ' VAL . 64.3 tp -58.9 -53.48 57.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.345 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 82.6 mttt -49.43 -46.72 48.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.45 ' HG2' ' CB ' ' A' ' 66' ' ' TRP . 40.8 mttt -52.2 -58.15 7.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.328 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.542 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 45.8 mt -49.54 -58.62 4.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.165 . . . . 0.0 109.275 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 23.3 mt -43.76 -59.99 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 59' ' ' ALA . . . . . 0.791 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -52.89 -31.48 40.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.542 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -73.88 -42.43 60.74 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -70.87 -48.93 51.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.563 1.164 . . . . 0.0 110.317 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 24.2 p -69.25 -59.64 2.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.42 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 133.21 -18.25 4.46 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.509 1.13 . . . . 0.0 110.971 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 45.3 p -62.03 -144.78 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 0.734 . . . . 0.0 110.407 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.08 144.02 51.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.557 1.16 . . . . 0.0 110.314 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 66' ' ' TRP . . . . . 0.45 ' CB ' ' HG2' ' A' ' 56' ' ' LYS . 21.7 p-90 -61.54 -20.91 63.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.562 1.164 . . . . 0.0 108.035 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.2 p-10 -99.4 20.71 13.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -138.14 27.85 2.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.55 1.156 . . . . 0.0 109.262 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 69' ' ' ILE . . . . . 0.791 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 36.5 mt -133.39 117.86 29.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 109.32 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 70' ' ' VAL . . . . . 0.86 HG23 ' NE2' ' A' ' 100' ' ' GLN . 11.0 t -114.97 123.78 70.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.308 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.47 HD13 ' HA ' ' A' ' 71' ' ' LEU . 2.7 mm? -108.44 113.72 27.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 39.4 mttt -120.65 155.33 34.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 109.314 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.558 ' CD ' HD23 ' A' ' 95' ' ' LEU . 3.4 tptp -129.11 99.75 5.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 109.349 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 16.0 m95 66.09 -76.0 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 75' ' ' TYR . . . . . 0.472 ' N ' ' O ' ' A' ' 73' ' ' LYS . 1.0 OUTLIER -134.01 -43.3 0.8 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 111.009 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 4.7 m -62.91 145.0 56.2 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.433 1.083 . . . . 0.0 110.419 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.6 mp -106.13 147.29 11.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 109.308 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 78' ' ' PHE . . . . . 0.507 ' CD1' ' CE2' ' A' ' 87' ' ' TYR . 6.1 m-30 -98.73 112.23 24.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 111.001 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 79' ' ' LYS . . . . . 0.43 ' HB2' ' CG2' ' A' ' 82' ' ' VAL . 0.0 OUTLIER -57.76 -179.85 0.05 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -88.56 -36.97 16.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.4 p-80 -93.52 55.49 2.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.425 1.078 . . . . 0.0 109.571 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 1.01 HG11 ' CE2' ' A' ' 87' ' ' TYR . 93.5 t -128.52 118.31 47.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.333 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 61.7 p -83.47 151.22 25.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.121 . . . . 0.0 110.018 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 84' ' ' LEU . . . . . 0.592 ' H ' HD22 ' A' ' 84' ' ' LEU . 2.7 mm? -59.4 -24.56 63.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -80.81 -13.55 81.17 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.5 1.125 . . . . 0.0 110.97 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 86.1 m-20 -80.29 -49.19 11.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 0.769 . . . . 0.0 109.29 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 87' ' ' TYR . . . . . 1.01 ' CE2' HG11 ' A' ' 82' ' ' VAL . 1.9 m-85 -84.78 -3.34 58.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 111.034 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 6.9 mm-40 65.21 23.57 12.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 110.308 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.482 HD12 ' CD1' ' A' ' 84' ' ' LEU . 79.9 mt -50.54 149.51 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.544 1.153 . . . . 0.0 109.291 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 31.8 m-70 -111.4 154.9 23.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 109.592 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 91' ' ' ASP . . . . . 0.506 ' HB3' HG22 ' A' ' 29' ' ' ILE . 6.5 p-10 -68.02 102.09 1.24 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 92' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 114.79 21.0 5.53 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.531 1.144 . . . . 0.0 110.969 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 93' ' ' MET . . . . . 0.446 ' SD ' HG23 ' A' ' 89' ' ' ILE . 2.1 ttt -78.84 129.87 35.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 0.79 . . . . 0.0 111.001 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 94' ' ' ASN . . . . . 0.438 ' OD1' ' ND2' ' A' ' 34' ' ' ASN . 7.3 m-80 -86.15 132.95 33.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.145 . . . . 0.0 109.294 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 95' ' ' LEU . . . . . 0.558 HD23 ' CD ' ' A' ' 73' ' ' LYS . 11.7 mt -129.94 159.38 36.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.285 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 96' ' ' GLU . . . . . 0.571 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 4.4 mp0 -81.84 110.81 17.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.27 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 97' ' ' LEU . . . . . 0.978 HD22 ' CB ' ' A' ' 35' ' ' ASP . 4.6 tt -88.4 131.63 34.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.278 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 98' ' ' TYR . . . . . 0.571 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 23.3 m-85 -144.93 145.98 31.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.142 . . . . 0.0 111.006 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 99' ' ' TYR . . . . . 0.644 ' CZ ' HD21 ' A' ' 97' ' ' LEU . 54.9 m-85 -108.73 135.65 49.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 111.023 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 100' ' ' GLN . . . . . 0.86 ' NE2' HG23 ' A' ' 70' ' ' VAL . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 110.318 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.8 mtt . . . . . 0 N--CA 1.453 -0.287 0 CA-C-O 120.543 0.211 . . . . 0.0 111.018 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -111.88 167.33 10.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 109.281 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 145.3 93.54 0.15 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.481 1.113 . . . . 0.0 110.999 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 64.6 p -126.8 126.2 42.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.539 0.788 . . . . 0.0 109.999 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -58.74 155.94 11.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 0.0 109.998 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -116.73 133.97 55.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.564 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -138.37 87.16 2.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 109.634 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 2.7 m170 -122.7 127.18 48.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.106 . . . . 0.0 109.598 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -153.02 81.28 1.21 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.57 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -107.9 98.14 7.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 109.606 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -157.06 98.93 1.78 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 109.574 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.8 p -173.01 -50.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 110.015 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 23.0 t -178.42 105.88 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.145 . . . . 0.0 110.014 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -179.5 -178.69 48.53 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.455 1.097 . . . . 0.0 110.954 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -173.64 146.93 1.35 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 0.764 . . . . 0.0 109.286 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -171.63 118.11 0.43 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 110.026 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -154.05 111.57 3.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 3.3 m -142.43 85.6 10.43 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 109.331 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 148.06 34.91 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.475 1.776 . . . . 0.0 110.993 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 176.89 155.48 0.26 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.501 1.126 . . . . 0.0 110.308 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 138.9 127.67 2.5 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 92.3 p -171.78 96.47 0.17 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 0.735 . . . . 0.0 109.991 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -176.0 171.29 2.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 110.3 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' GLY . . . . . 0.408 ' O ' ' HB3' ' A' ' 25' ' ' ALA . . . -89.36 -155.66 30.81 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.52 1.137 . . . . 0.0 110.962 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.408 ' HB3' ' O ' ' A' ' 24' ' ' GLY . . . 67.42 120.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 0.771 . . . . 0.0 109.249 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . 52.64 66.95 1.07 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.4 m -72.92 153.28 41.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.525 1.141 . . . . 0.0 110.39 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 1.5 ttm -106.31 135.62 47.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.106 . . . . 0.0 110.984 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 6.2 pt -142.73 143.28 25.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 109.357 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -94.73 125.37 39.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 110.307 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.415 HG21 HD11 ' A' ' 54' ' ' LEU . 17.4 m -100.13 167.13 2.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.339 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.489 HG12 ' HG2' ' A' ' 40' ' ' LYS . 61.4 t -130.84 99.16 3.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.267 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.634 ' SG ' HD11 ' A' ' 71' ' ' LEU . 1.8 m -78.41 105.62 9.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 0.0 108.33 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 16.7 m-80 -76.56 105.22 7.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.262 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -97.44 160.85 14.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.362 179.936 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.01 35.55 0.79 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 110.332 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 27.8 mt -103.81 -25.76 12.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.328 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 126.08 -42.88 1.43 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.476 1.11 . . . . 0.0 111.048 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -103.85 152.18 22.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 0.766 . . . . 0.0 109.344 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 40' ' ' LYS . . . . . 0.489 ' HG2' HG12 ' A' ' 32' ' ' VAL . 0.1 OUTLIER -85.93 167.49 15.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 1.094 . . . . 0.0 109.311 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 73.6 t -131.94 98.2 3.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.313 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 7.5 mtp180 -80.37 136.53 36.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.292 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 97.3 t -131.58 152.58 37.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 17.4 mtmt -96.85 128.05 43.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.317 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 45' ' ' CYS . . . . . 0.665 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.5 p -152.7 173.22 15.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.495 1.122 . . . . 0.0 108.337 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 23.5 m-80 -124.55 163.24 22.32 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 71.1 p -67.3 -25.12 65.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.49 1.119 . . . . 0.0 110.4 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -69.44 -27.52 65.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 11.1 m-20 -83.04 133.68 35.07 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.095 . . . . 0.0 109.305 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 17.0 p -83.85 166.08 18.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.157 . . . . 0.0 110.397 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 51' ' ' ILE . . . . . 0.481 ' HA ' HD13 ' A' ' 51' ' ' ILE . 5.5 mm -49.33 -47.25 19.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 109.34 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -49.67 -45.23 38.82 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.436 1.085 . . . . 0.0 110.981 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -69.27 -38.15 78.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 0.775 . . . . 0.0 109.274 -179.922 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 54' ' ' LEU . . . . . 0.665 HD13 ' SG ' ' A' ' 45' ' ' CYS . 32.1 tp -64.27 -46.54 83.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.516 ' HG2' HD23 ' A' ' 71' ' ' LEU . 60.0 mttt -55.81 -40.85 73.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.456 1.097 . . . . 0.0 109.292 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 67.2 mttt -55.05 -56.9 14.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.535 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 23.3 mt -50.8 -54.79 20.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 109.332 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 21.1 mt -46.8 -61.77 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.155 . . . . 0.0 109.266 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 59' ' ' ALA . . . . . 0.882 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -53.35 -29.54 34.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.352 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.535 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -74.63 -37.75 62.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.127 . . . . 0.0 109.295 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 61' ' ' GLN . . . . . 0.425 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.0 OUTLIER -76.66 -49.24 16.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 110.288 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 19.1 p -75.35 -33.43 61.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.512 1.133 . . . . 0.0 110.412 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 63' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 59' ' ' ALA . . . 108.99 -23.0 24.47 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.514 1.134 . . . . 0.0 110.989 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 64' ' ' THR . . . . . 0.604 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 16.2 p -55.06 -171.63 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.558 0.799 . . . . 0.0 110.4 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 65' ' ' ARG . . . . . 0.427 ' O ' ' N ' ' A' ' 68' ' ' LYS . 22.2 mtm180 -103.88 136.49 43.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 110.323 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 20.4 p-90 -57.12 -21.21 30.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 108.031 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 2.1 p-10 -96.35 19.2 12.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.301 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 68' ' ' LYS . . . . . 0.427 ' N ' ' O ' ' A' ' 65' ' ' ARG . 0.0 OUTLIER -141.16 36.36 1.72 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.108 . . . . 0.0 109.284 -179.962 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 69' ' ' ILE . . . . . 0.882 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 69.1 mt -134.39 130.06 53.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.561 1.163 . . . . 0.0 109.249 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 70' ' ' VAL . . . . . 0.418 HG12 ' HG3' ' A' ' 72' ' ' LYS . 3.3 t -126.2 119.79 55.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.446 1.091 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.634 HD11 ' SG ' ' A' ' 33' ' ' CYS . 4.2 mm? -98.15 114.81 27.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.293 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.418 ' HG3' HG12 ' A' ' 70' ' ' VAL . 4.5 mttm -123.37 148.34 46.16 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 109.267 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.443 ' O ' ' N ' ' A' ' 75' ' ' TYR . 7.0 tptt -124.29 99.74 6.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.336 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 19.6 m95 65.06 -79.96 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 108.019 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 75' ' ' TYR . . . . . 0.443 ' N ' ' O ' ' A' ' 73' ' ' LYS . 6.0 p90 -144.69 33.76 1.15 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.44 1.087 . . . . 0.0 110.999 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.5 m -122.96 153.62 39.5 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.547 1.154 . . . . 0.0 110.42 179.947 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.7 mt -110.85 137.31 43.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 109.302 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -106.5 114.12 28.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 111.037 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 2.8 mmtt -67.79 178.53 1.69 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 109.293 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -96.64 -31.13 12.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 0.0 109.25 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 8.4 p80 -76.62 -2.51 32.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.625 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.438 HG13 ' CB ' ' A' ' 86' ' ' ASP . 59.7 t -108.59 122.11 62.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.331 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 90.9 p -95.43 -173.1 2.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.971 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 84' ' ' LEU . . . . . 0.859 ' HA ' HD12 ' A' ' 89' ' ' ILE . 0.4 OUTLIER -71.71 -34.84 69.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.108 . . . . 0.0 109.296 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -63.88 -28.03 72.1 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.47 1.106 . . . . 0.0 111.021 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 86' ' ' ASP . . . . . 0.438 ' CB ' HG13 ' A' ' 82' ' ' VAL . 59.4 m-20 -74.99 -54.36 7.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 0.742 . . . . 0.0 109.292 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 87' ' ' TYR . . . . . . . . . . . . . 7.3 m-85 -74.38 -1.51 21.29 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 1.147 . . . . 0.0 110.974 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 47.2 mt-10 47.25 65.12 1.33 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 110.303 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.859 HD12 ' HA ' ' A' ' 84' ' ' LEU . 8.3 mt -87.88 167.38 1.74 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 109.293 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 90' ' ' HIS . . . . . 0.534 ' N ' HG22 ' A' ' 89' ' ' ILE . 57.0 m-70 -121.2 156.14 33.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 109.607 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 1.6 p-10 -55.55 139.43 44.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.299 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 71.71 43.77 50.49 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.476 1.11 . . . . 0.0 111.04 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 93' ' ' MET . . . . . 0.441 ' HG2' HG23 ' A' ' 89' ' ' ILE . 0.3 OUTLIER -85.14 148.46 26.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 0.798 . . . . 0.0 111.013 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 7.8 m-80 -108.01 119.55 39.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 95' ' ' LEU . . . . . . . . . . . . . 1.9 mt -128.55 133.32 48.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.118 . . . . 0.0 109.297 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 96' ' ' GLU . . . . . 0.408 ' N ' ' O ' ' A' ' 72' ' ' LYS . 4.7 mm-40 -66.59 115.38 6.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.317 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 97' ' ' LEU . . . . . 0.656 HD12 ' N ' ' A' ' 98' ' ' TYR . 3.8 tp -92.3 127.51 37.8 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.293 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 98' ' ' TYR . . . . . 0.656 ' N ' HD12 ' A' ' 97' ' ' LEU . 25.8 m-85 -133.56 166.33 22.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 0.0 110.986 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 26.2 m-85 -123.27 137.78 54.78 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.096 . . . . 0.0 110.99 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 25.8 mm-40 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.296 179.956 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.266 0 CA-C-O 120.536 0.208 . . . . 0.0 111.008 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.9 mtmp? -148.32 144.13 27.37 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.488 1.118 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -81.04 155.55 36.74 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.494 1.121 . . . . 0.0 111.004 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -178.54 -54.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 0.77 . . . . 0.0 109.973 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -47.29 165.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 110.03 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 12.7 p80 -130.16 -60.99 1.0 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 109.641 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 16.8 p80 -178.5 167.85 1.82 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.623 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -166.27 171.94 11.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 109.605 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 8.9 t-80 -149.68 173.1 14.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.591 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 10.3 p-80 -124.53 167.47 14.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.543 1.152 . . . . 0.0 109.609 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 5.9 m80 -101.93 178.88 4.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.572 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -137.08 153.29 50.61 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 109.982 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 10.6 p -142.55 159.69 41.74 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.971 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -159.1 178.8 35.11 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.468 1.105 . . . . 0.0 110.974 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -176.09 158.78 2.03 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.454 0.737 . . . . 0.0 109.29 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 33.1 p -158.78 95.81 1.33 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 0.0 109.993 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.487 HD13 ' HA ' ' A' ' 17' ' ' LEU . 0.4 OUTLIER -83.02 143.83 30.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.429 1.081 . . . . 0.0 109.287 179.99 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.409 ' HA ' ' HD3' ' A' ' 19' ' ' PRO . 8.3 p -173.27 129.35 0.53 Allowed Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.291 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' PRO . . . . . 0.409 ' HD3' ' HA ' ' A' ' 18' ' ' VAL . 18.2 Cg_endo -75.01 -165.97 0.32 Allowed 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.514 1.797 . . . . 0.0 110.98 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -157.13 102.12 1.95 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 110.307 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 38.17 -123.62 1.32 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.445 1.091 . . . . 0.0 111.001 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -95.22 82.43 3.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 0.78 . . . . 0.0 109.951 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 69.64 -71.66 0.12 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 110.301 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 69.22 -95.28 0.42 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.484 1.115 . . . . 0.0 110.966 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -82.84 152.68 25.52 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.448 0.734 . . . . 0.0 109.324 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . 58.61 111.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 109.272 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 6.8 m -94.53 157.14 16.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.41 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' MET . . . . . 0.499 ' HE3' ' O ' ' A' ' 45' ' ' CYS . 0.2 OUTLIER -102.3 133.63 46.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.558 1.161 . . . . 0.0 110.969 -179.967 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 6.3 pt -145.18 142.03 22.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.43 ' O ' ' N ' ' A' ' 92' ' ' GLY . 2.0 tt0 -101.2 125.13 47.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 110.277 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 18.7 m -107.99 171.17 2.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 109.264 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.522 HG11 ' CD ' ' A' ' 40' ' ' LYS . 95.4 t -125.35 137.9 56.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.567 1.167 . . . . 0.0 109.278 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.65 ' HB3' HD22 ' A' ' 97' ' ' LEU . 97.1 m -115.64 106.87 14.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 0.0 108.279 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 22.8 m-80 -80.99 110.55 16.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -93.93 176.77 6.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.28 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.74 -32.94 74.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 110.315 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.595 ' H ' HD22 ' A' ' 37' ' ' LEU . 2.4 mm? -62.15 -26.27 68.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 95.89 -13.98 65.37 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.484 1.115 . . . . 0.0 110.991 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 39' ' ' LYS . . . . . 0.424 ' CE ' ' HB2' ' A' ' 37' ' ' LEU . 0.4 OUTLIER -70.68 134.21 47.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 0.781 . . . . 0.0 109.281 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 40' ' ' LYS . . . . . 0.522 ' CD ' HG11 ' A' ' 32' ' ' VAL . 17.4 mtmt -78.96 129.08 34.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.333 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 17.1 t -116.99 98.11 6.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 7.5 mtp180 -87.77 137.48 32.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 110.296 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 76.8 t -135.73 137.88 48.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.553 1.158 . . . . 0.0 109.303 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.8 mttt -79.88 134.45 36.3 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.569 1.168 . . . . 0.0 109.321 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 45' ' ' CYS . . . . . 0.573 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.4 p -153.06 173.34 15.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 108.331 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 11.5 m-80 -122.81 164.56 18.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 0.0 109.291 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 45.3 p -71.89 -21.78 61.59 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 110.411 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 20.3 t0 -68.98 -27.12 65.42 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 49' ' ' ASP . . . . . 0.523 ' O ' HD12 ' A' ' 84' ' ' LEU . 2.1 m-20 -84.64 164.51 18.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 109.339 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 24.8 p -115.89 166.97 11.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.566 1.166 . . . . 0.0 110.409 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 43.0 mm -43.2 -54.02 0.88 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.307 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -44.24 -54.33 6.32 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.535 1.147 . . . . 0.0 111.034 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 33.4 m-20 -53.25 -45.14 68.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 0.744 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 54' ' ' LEU . . . . . 0.573 HD13 ' SG ' ' A' ' 45' ' ' CYS . 13.8 tp -56.21 -48.78 75.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.271 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 48.7 mttt -49.24 -52.52 26.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 109.309 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.423 ' HA ' ' CB ' ' A' ' 66' ' ' TRP . 1.4 mttt -45.21 -57.68 3.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 109.249 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.461 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 87.1 mt -55.05 -55.22 33.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.341 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.468 HD11 ' HG ' ' A' ' 54' ' ' LEU . 26.4 mt -45.65 -55.55 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 109.271 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 59' ' ' ALA . . . . . 0.929 ' HB1' ' O ' ' A' ' 64' ' ' THR . . . -58.69 -27.83 65.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.461 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -78.09 -33.71 50.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 61' ' ' GLN . . . . . 0.428 ' N ' ' O ' ' A' ' 57' ' ' LEU . 1.1 mm-40 -78.68 -45.33 21.61 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.506 1.129 . . . . 0.0 110.283 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 20.0 p -83.78 -27.85 28.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 110.389 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 63' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 59' ' ' ALA . . . 105.12 -23.72 29.88 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.477 1.111 . . . . 0.0 111.04 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 64' ' ' THR . . . . . 0.929 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 7.1 p -53.86 176.56 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 0.774 . . . . 0.0 110.396 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -91.11 137.53 32.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 110.331 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 66' ' ' TRP . . . . . 0.423 ' CB ' ' HA ' ' A' ' 56' ' ' LYS . 25.7 p-90 -57.9 -21.05 41.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 107.936 -179.936 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 4.1 p30 -98.1 23.34 8.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 19.8 mttt -143.83 37.43 1.31 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 69' ' ' ILE . . . . . 0.871 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 68.1 mt -134.45 130.34 53.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.2 t -127.6 129.72 70.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.323 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.402 HD12 ' HB2' ' A' ' 95' ' ' LEU . 4.3 mm? -108.43 114.68 28.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 109.324 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.44 ' HD3' ' CE2' ' A' ' 98' ' ' TYR . 41.7 mtpt -122.66 149.42 44.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.348 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 75' ' ' TYR . 6.6 tptp -128.39 104.83 7.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 109.315 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 4.3 m95 67.66 -74.4 0.07 Allowed 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 75' ' ' TYR . . . . . 0.444 ' N ' ' O ' ' A' ' 73' ' ' LYS . 0.6 OUTLIER -137.23 -44.69 0.56 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 0.0 111.011 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.4 m -63.82 150.31 45.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 110.404 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.4 mp -109.2 147.17 13.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.27 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 78' ' ' PHE . . . . . 0.67 ' CE2' ' CD2' ' A' ' 95' ' ' LEU . 3.8 m-30 -94.62 115.68 27.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 110.96 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 11.2 mmtt -65.89 166.38 11.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.26 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -97.59 -4.53 37.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.319 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 25.3 p-80 -98.42 -18.06 18.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 109.574 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 82' ' ' VAL . . . . . . . . . . . . . 61.3 t -91.03 120.2 39.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.546 1.154 . . . . 0.0 109.29 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.4 p -72.83 171.33 12.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.973 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 84' ' ' LEU . . . . . 0.819 HD23 ' CD1' ' A' ' 89' ' ' ILE . 1.2 mp -72.84 -36.6 67.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 109.358 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -63.91 -11.93 46.26 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.47 1.106 . . . . 0.0 111.023 179.947 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 23.9 m-20 -85.59 -49.18 8.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 0.756 . . . . 0.0 109.265 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 87' ' ' TYR . . . . . . . . . . . . . 4.1 m-85 -78.93 -9.12 59.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 0.0 111.007 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 69.52 21.76 6.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 110.277 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.819 ' CD1' HD23 ' A' ' 84' ' ' LEU . 95.1 mt -41.54 122.99 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.507 1.129 . . . . 0.0 109.283 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 57.6 m-70 -93.29 154.79 17.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 109.576 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 91' ' ' ASP . . . . . 0.402 ' C ' ' OD1' ' A' ' 91' ' ' ASP . 31.8 t0 -64.92 111.99 3.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 92' ' ' GLY . . . . . 0.43 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 114.09 7.16 19.64 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 7.1 tpp -57.49 142.88 42.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 0.767 . . . . 0.0 110.98 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 94' ' ' ASN . . . . . 0.417 ' O ' ' NZ ' ' A' ' 73' ' ' LYS . 6.1 m-80 -113.48 117.59 32.11 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 0.0 109.243 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 95' ' ' LEU . . . . . 0.67 ' CD2' ' CE2' ' A' ' 78' ' ' PHE . 0.5 OUTLIER -125.46 145.79 49.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 109.26 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -73.65 112.35 9.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 0.0 110.266 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 97' ' ' LEU . . . . . 0.65 HD22 ' HB3' ' A' ' 33' ' ' CYS . 3.9 tp -88.37 127.28 35.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 98' ' ' TYR . . . . . 0.632 ' N ' HD12 ' A' ' 97' ' ' LEU . 32.0 m-85 -131.27 173.2 11.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 110.994 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 34.2 m-85 -131.11 133.06 45.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 111.009 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 12.1 mm-40 . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.511 1.132 . . . . 0.0 110.277 -179.974 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.326 0 CA-C-O 120.468 0.175 . . . . 0.0 111.02 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 66.9 mmtt -118.01 176.81 5.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.539 1.15 . . . . 0.0 109.294 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -138.9 -170.55 11.87 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.549 1.155 . . . . 0.0 110.971 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 13.5 p -176.26 169.5 2.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 0.741 . . . . 0.0 110.0 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.0 t -164.58 168.39 18.26 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.012 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -144.7 173.51 11.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.55 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -140.17 175.0 9.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.607 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -128.57 171.59 11.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.609 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -82.68 175.36 10.2 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 1.139 . . . . 0.0 109.64 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 2.7 t60 -139.7 -61.84 0.53 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.1 . . . . 0.0 109.573 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 64.43 155.46 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.135 . . . . 0.0 109.632 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 5.2 t -134.12 151.25 51.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.994 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 51.9 p -60.85 159.51 11.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 109.983 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 48.78 -177.31 0.02 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.555 1.159 . . . . 0.0 110.994 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -108.49 65.09 0.62 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 0.773 . . . . 0.0 109.304 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 61.4 m 43.28 84.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 110.005 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -101.39 -65.97 0.94 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.43 HG12 ' O ' ' A' ' 18' ' ' VAL . 72.6 t 42.38 77.44 0.44 Allowed Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.337 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 -39.87 1.07 Allowed 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.505 1.792 . . . . 0.0 110.988 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.2 ttm-85 -175.01 139.79 0.5 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.302 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -145.47 56.43 0.53 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.5 1.125 . . . . 0.0 110.959 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 31.5 m 55.74 168.7 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 0.759 . . . . 0.0 110.046 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -65.27 155.43 35.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.555 1.159 . . . . 0.0 110.305 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 67.16 72.16 0.82 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.523 1.139 . . . . 0.0 111.031 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -159.37 177.93 10.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.543 0.79 . . . . 0.0 109.298 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -95.09 70.92 3.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 109.311 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.2 m -81.95 153.11 26.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.133 . . . . 0.0 110.41 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -94.55 124.47 38.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.552 1.157 . . . . 0.0 111.012 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' ILE . . . . . 0.53 HD11 ' HG ' ' A' ' 84' ' ' LEU . 6.6 pt -135.27 145.33 32.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.451 ' O ' ' N ' ' A' ' 92' ' ' GLY . 3.0 tt0 -108.55 127.36 53.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 110.328 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 14.0 m -100.3 162.66 3.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 109.319 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.661 HG22 ' HG2' ' A' ' 42' ' ' ARG . 60.8 t -125.01 108.33 19.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.113 . . . . 0.0 109.354 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.634 ' SG ' HD21 ' A' ' 71' ' ' LEU . 1.8 m -89.12 131.52 35.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 108.309 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.4 m-80 -100.74 99.67 10.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.118 . . . . 0.0 109.307 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' ASP . . . . . 0.434 ' HB3' ' CD2' ' A' ' 97' ' ' LEU . 0.2 OUTLIER -96.24 162.9 13.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 0.0 109.321 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.94 43.49 1.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 0.0 110.254 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 32.4 mt -106.92 -26.74 11.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 109.279 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 122.57 -36.22 3.21 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.468 1.105 . . . . 0.0 110.968 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 1.7 ptpt -112.78 151.96 29.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 0.776 . . . . 0.0 109.311 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.0 mtmt -86.88 167.48 14.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 109.27 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 20.3 t -126.53 114.16 36.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 109.277 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.661 ' HG2' HG22 ' A' ' 32' ' ' VAL . 9.4 mtp180 -96.47 125.92 41.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.13 . . . . 0.0 110.33 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 53.5 t -135.91 137.22 49.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 109.318 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 11.1 mttt -85.54 130.19 34.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.303 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.4 p -134.45 173.44 11.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 0.0 108.306 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 46' ' ' ASN . . . . . 0.483 ' O ' HD23 ' A' ' 84' ' ' LEU . 0.4 OUTLIER -119.83 152.0 37.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.138 . . . . 0.0 109.319 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 68.8 p -68.38 -19.58 64.63 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.483 1.114 . . . . 0.0 110.371 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 3.4 t0 -75.87 -28.27 58.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 109.313 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 49' ' ' ASP . . . . . 0.409 ' CB ' ' OD1' ' A' ' 46' ' ' ASN . 12.0 m-20 -82.25 150.59 27.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.353 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 50' ' ' THR . . . . . 0.418 ' O ' ' C ' ' A' ' 51' ' ' ILE . 30.6 p -97.05 159.59 14.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 110.412 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 51' ' ' ILE . . . . . 0.451 ' HA ' HD13 ' A' ' 51' ' ' ILE . 9.2 mm -39.15 -44.05 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.335 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -52.36 -57.44 13.53 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.494 1.121 . . . . 0.0 110.972 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -53.76 -40.16 65.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.486 0.756 . . . . 0.0 109.311 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 54' ' ' LEU . . . . . 0.885 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.7 OUTLIER -60.02 -67.62 0.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.288 -179.966 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.885 ' N ' HD13 ' A' ' 54' ' ' LEU . 61.1 mttt -38.36 -49.59 1.44 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.115 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 10.6 mttt -46.49 -56.01 6.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.503 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 19.0 mt -48.93 -65.05 0.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.617 HD12 ' CD1' ' A' ' 54' ' ' LEU . 25.8 mt -46.03 -55.95 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.555 1.16 . . . . 0.0 109.276 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 59' ' ' ALA . . . . . 0.936 ' HB2' HD12 ' A' ' 69' ' ' ILE . . . -52.32 -29.63 24.43 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.503 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -79.64 -37.65 35.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.427 1.079 . . . . 0.0 109.278 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -72.74 -40.13 66.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 110.263 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 7.5 p -75.96 -65.16 0.94 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 0.0 110.397 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 137.99 -13.45 3.6 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.557 1.161 . . . . 0.0 110.982 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 64' ' ' THR . . . . . 0.408 ' H ' HG23 ' A' ' 64' ' ' THR . 18.5 p -68.18 -143.0 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 0.768 . . . . 0.0 110.426 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 3.7 mtt180 -131.26 143.29 50.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.475 1.109 . . . . 0.0 110.283 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 17.5 p-90 -63.84 -22.31 66.86 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 108.046 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.1 p-10 -90.12 2.52 55.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.088 . . . . 0.0 109.319 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 6.1 mtmt -125.89 35.04 4.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.276 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 69' ' ' ILE . . . . . 0.936 HD12 ' HB2' ' A' ' 59' ' ' ALA . 97.5 mt -138.62 112.87 7.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.125 . . . . 0.0 109.322 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 8.2 t -106.08 135.65 43.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.269 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.634 HD21 ' SG ' ' A' ' 33' ' ' CYS . 33.9 mt -113.96 114.68 26.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.268 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 13.1 mtpt -125.42 143.71 50.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.976 ' HG2' HD23 ' A' ' 95' ' ' LEU . 0.1 OUTLIER -123.93 108.31 12.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 5.1 m95 68.22 -75.37 0.07 Allowed 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 75' ' ' TYR . . . . . 0.423 ' N ' ' O ' ' A' ' 73' ' ' LYS . 0.2 OUTLIER -156.15 30.36 0.35 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 0.0 111.002 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 3.2 m -122.66 147.78 46.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.434 1.084 . . . . 0.0 110.405 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.2 mt -102.13 132.75 47.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 78' ' ' PHE . . . . . 0.4 ' CG ' ' CE2' ' A' ' 87' ' ' TYR . 4.4 m-30 -101.61 108.26 19.76 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.482 1.114 . . . . 0.0 110.965 -179.947 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 2.4 mmtp -54.78 -172.17 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -93.92 -43.52 8.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.4 p-80 -81.52 53.15 2.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 109.594 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.945 HG11 ' CE2' ' A' ' 87' ' ' TYR . 74.0 t -128.71 113.87 31.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.488 1.118 . . . . 0.0 109.285 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 3.7 p -81.56 148.1 29.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.147 . . . . 0.0 109.98 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 84' ' ' LEU . . . . . 0.587 ' H ' HD22 ' A' ' 84' ' ' LEU . 2.9 mm? -55.55 -28.19 53.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -74.64 -11.43 83.01 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.494 1.121 . . . . 0.0 110.986 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 78.9 m-20 -81.11 -50.51 9.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 0.757 . . . . 0.0 109.269 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 87' ' ' TYR . . . . . 0.945 ' CE2' HG11 ' A' ' 82' ' ' VAL . 5.0 m-85 -86.63 9.34 18.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 111.004 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 52.1 24.61 2.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.472 ' CD1' HD12 ' A' ' 84' ' ' LEU . 80.5 mt -48.95 157.5 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 39.9 m-70 -117.69 162.09 18.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.113 . . . . 0.0 109.604 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -75.28 98.18 3.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 92' ' ' GLY . . . . . 0.451 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 118.13 34.09 1.17 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.508 1.13 . . . . 0.0 110.984 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 93' ' ' MET . . . . . 0.534 ' SD ' HD21 ' A' ' 95' ' ' LEU . 6.7 ttm -81.93 157.09 24.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 0.735 . . . . 0.0 111.003 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 22.6 m-80 -121.94 108.4 13.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 95' ' ' LEU . . . . . 0.976 HD23 ' HG2' ' A' ' 73' ' ' LYS . 0.5 OUTLIER -109.36 -176.53 3.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 0.0 109.327 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 96' ' ' GLU . . . . . 0.563 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 61.1 mt-10 -101.31 106.14 17.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 110.298 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 97' ' ' LEU . . . . . 0.661 HD12 ' N ' ' A' ' 98' ' ' TYR . 2.6 tp -88.37 127.03 35.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 98' ' ' TYR . . . . . 0.661 ' N ' HD12 ' A' ' 97' ' ' LEU . 28.3 m-85 -139.87 156.44 46.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 111.013 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 46.1 m-85 -115.07 137.56 51.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 111.002 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 15.2 mm-40 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.455 1.097 . . . . 0.0 110.338 179.99 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 38.5 mtt . . . . . 0 N--CA 1.452 -0.326 0 CA-C-O 120.53 0.205 . . . . 0.0 110.999 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -98.23 149.38 22.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 126.8 113.31 1.83 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.493 1.12 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 52.1 p -165.69 166.32 18.03 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 0.747 . . . . 0.0 109.988 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -139.17 163.29 32.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 109.992 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 1.4 t-160 -178.23 127.36 0.12 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.573 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -131.6 152.62 50.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.61 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -179.51 126.0 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.591 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 8.0 p80 -164.14 170.06 16.92 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.525 1.141 . . . . 0.0 109.619 179.954 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 61.75 145.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 109.586 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -173.92 150.51 1.64 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.141 . . . . 0.0 109.608 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 61.43 147.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 110.024 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -179.08 132.26 0.12 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.022 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -131.81 -113.81 1.54 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.419 1.074 . . . . 0.0 111.009 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . 63.21 127.19 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.538 0.787 . . . . 0.0 109.355 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.6 m -147.3 -57.64 0.26 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 0.0 109.961 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER 65.36 156.07 0.09 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 74.6 t 62.84 105.42 0.03 OUTLIER Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 109.278 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.99 152.82 41.26 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.485 1.781 . . . . 0.0 110.981 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 66.34 122.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 110.255 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 153.15 -61.48 0.39 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.476 1.11 . . . . 0.0 110.967 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 41.2 m -48.82 145.57 3.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 0.766 . . . . 0.0 109.995 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER 63.87 85.07 0.14 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 110.289 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -80.82 -77.16 1.0 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.501 1.126 . . . . 0.0 110.986 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -103.88 97.09 7.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 0.765 . . . . 0.0 109.292 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -156.78 101.7 1.98 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.3 m -83.93 153.05 24.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.421 1.076 . . . . 0.0 110.43 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' MET . . . . . 0.447 ' CE ' ' HD2' ' A' ' 44' ' ' LYS . 1.8 ttm -104.22 136.04 44.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 111.004 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 7.0 pt -140.75 143.78 28.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 109.304 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -95.51 128.65 42.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.103 . . . . 0.0 110.313 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 3.0 m -109.8 143.55 19.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.684 HG22 ' HG2' ' A' ' 42' ' ' ARG . 70.8 t -109.79 99.22 8.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 0.0 109.296 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.898 ' HB3' HD12 ' A' ' 97' ' ' LEU . 57.4 m -88.74 104.56 17.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.158 . . . . 0.0 108.286 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 21.9 m-80 -79.77 100.37 7.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.264 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' ASP . . . . . 0.893 ' HB2' HD22 ' A' ' 97' ' ' LEU . 0.6 OUTLIER -102.14 -177.67 3.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.7 mpp_? -88.67 55.21 3.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 110.271 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.442 ' N ' ' OD1' ' A' ' 35' ' ' ASP . 11.2 mt -120.04 -1.59 10.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.446 1.091 . . . . 0.0 109.308 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 88.69 -40.3 3.08 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.486 1.116 . . . . 0.0 111.0 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.53 166.14 10.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 0.76 . . . . 0.0 109.295 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 40' ' ' LYS . . . . . 0.446 ' HB3' HG13 ' A' ' 32' ' ' VAL . 6.6 mtmt -86.17 162.58 18.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 78.5 t -122.66 98.3 5.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 109.286 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.684 ' HG2' HG22 ' A' ' 32' ' ' VAL . 0.8 OUTLIER -94.14 110.43 22.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.125 . . . . 0.0 110.295 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 75.6 t -118.05 142.87 30.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.488 1.117 . . . . 0.0 109.313 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 44' ' ' LYS . . . . . 0.447 ' HD2' ' CE ' ' A' ' 28' ' ' MET . 0.0 OUTLIER -94.26 127.8 40.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 1.166 . . . . 0.0 109.265 -179.965 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 45' ' ' CYS . . . . . 0.563 ' SG ' HD23 ' A' ' 54' ' ' LEU . 1.3 p -147.44 173.14 12.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 108.29 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 63.9 m-80 -113.65 162.99 15.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 59.8 p -70.95 -23.86 62.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 110.406 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -69.11 -25.79 64.59 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.558 1.161 . . . . 0.0 109.321 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 42.8 m-20 -82.12 140.14 33.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.278 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 22.5 p -93.82 166.26 12.28 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.58 1.175 . . . . 0.0 110.366 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 51' ' ' ILE . . . . . 0.604 HG22 ' HD2' ' A' ' 55' ' ' LYS . 14.3 mm -41.47 -48.4 0.82 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.447 1.092 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -49.15 -68.83 1.18 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.512 1.132 . . . . 0.0 111.022 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.9 m-20 -49.05 -38.06 22.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 0.758 . . . . 0.0 109.274 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 54' ' ' LEU . . . . . 0.841 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -62.44 -67.83 0.38 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 1.107 . . . . 0.0 109.29 -179.993 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.841 ' N ' HD13 ' A' ' 54' ' ' LEU . 75.2 mttt -38.78 -47.93 1.45 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.115 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 20.1 mttt -45.8 -52.89 10.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.632 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 12.4 mt -52.54 -61.44 2.28 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.102 . . . . 0.0 109.303 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.437 ' O ' ' N ' ' A' ' 61' ' ' GLN . 82.7 mt -44.74 -63.95 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 0.0 109.318 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 59' ' ' ALA . . . . . 0.724 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -47.09 -26.7 1.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 109.355 179.947 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.632 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -81.56 -39.87 23.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.28 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 61' ' ' GLN . . . . . 0.437 ' N ' ' O ' ' A' ' 58' ' ' ILE . 1.1 mm-40 -72.65 -40.91 65.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 110.277 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 13.2 p -78.73 -64.19 1.24 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 110.382 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 139.74 -19.47 2.95 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 37.5 p -60.86 -145.59 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 0.756 . . . . 0.0 110.373 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -127.36 146.61 50.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.137 . . . . 0.0 110.296 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 19.9 p-90 -64.66 -20.62 66.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 108.027 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 6.5 p30 -100.4 23.25 10.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 109.269 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 16.6 mttt -140.26 22.27 2.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.257 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 69' ' ' ILE . . . . . 0.724 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 70.6 mt -124.5 117.92 51.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.154 . . . . 0.0 109.314 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 4.3 t -111.83 126.13 69.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.307 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.434 HD12 ' HB2' ' A' ' 95' ' ' LEU . 3.1 mm? -110.16 114.2 27.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 -179.958 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.536 ' HD3' ' CE2' ' A' ' 98' ' ' TYR . 0.4 OUTLIER -119.43 156.48 30.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.283 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.462 ' HD3' ' CD1' ' A' ' 95' ' ' LEU . 0.0 OUTLIER -132.33 94.07 3.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 2.8 m95 68.9 -79.53 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.146 . . . . 0.0 107.988 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -126.99 -42.48 1.73 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 110.989 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.5 m -65.12 147.76 52.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.434 1.084 . . . . 0.0 110.401 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.8 mp -111.12 135.29 50.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 9.9 m-30 -85.19 114.68 22.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.097 . . . . 0.0 110.958 -179.945 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 31.1 mmtt -63.62 -176.33 0.16 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 109.305 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -96.26 -29.75 13.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.255 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 81' ' ' HIS . . . . . 0.483 ' O ' ' CG ' ' A' ' 81' ' ' HIS . 0.1 OUTLIER -96.17 42.81 1.08 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.605 180.0 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 1.011 HG11 ' CE2' ' A' ' 87' ' ' TYR . 50.4 t -127.15 114.33 36.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 109.335 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 95.4 p -77.53 147.02 35.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.988 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 84' ' ' LEU . . . . . 0.747 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -55.91 -26.9 49.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.322 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -68.5 -17.96 71.25 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.509 1.131 . . . . 0.0 111.007 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 47.4 m-20 -79.73 -52.39 8.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 0.762 . . . . 0.0 109.336 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 87' ' ' TYR . . . . . 1.011 ' CE2' HG11 ' A' ' 82' ' ' VAL . 14.0 m-85 -77.94 0.7 23.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 110.982 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 11.6 mt-10 47.82 50.99 14.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 110.289 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.747 HD12 HD12 ' A' ' 84' ' ' LEU . 96.7 mt -68.45 157.14 6.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.299 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 51.0 m-70 -119.38 137.67 53.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.552 1.158 . . . . 0.0 109.597 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -52.43 101.13 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 132.29 -24.85 3.92 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.521 1.138 . . . . 0.0 111.036 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 93' ' ' MET . . . . . 0.403 ' HG3' ' N ' ' A' ' 94' ' ' ASN . 4.3 tpp -38.94 144.86 0.11 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 0.756 . . . . 0.0 111.006 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 94' ' ' ASN . . . . . 0.403 ' N ' ' HG3' ' A' ' 93' ' ' MET . 3.2 m-80 -118.56 109.14 15.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.117 . . . . 0.0 109.326 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 95' ' ' LEU . . . . . 0.763 HD22 ' N ' ' A' ' 95' ' ' LEU . 0.4 OUTLIER -99.2 164.82 11.99 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.25 -179.971 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -85.21 110.29 18.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 110.313 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 97' ' ' LEU . . . . . 0.898 HD12 ' HB3' ' A' ' 33' ' ' CYS . 7.3 tt -88.39 134.15 33.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 98' ' ' TYR . . . . . 0.577 ' N ' HD23 ' A' ' 97' ' ' LEU . 25.0 m-85 -142.37 141.83 32.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 111.01 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 99' ' ' TYR . . . . . 0.623 ' CE1' HD21 ' A' ' 97' ' ' LEU . 19.4 m-85 -106.05 141.76 36.89 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.471 1.107 . . . . 0.0 110.991 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 51.3 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 110.279 179.983 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.2 ttm . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.483 0.182 . . . . 0.0 111.001 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 6.8 mmtm -69.78 114.13 7.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.28 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -179.73 -78.51 0.06 OUTLIER Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.451 1.094 . . . . 0.0 111.011 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -117.77 164.14 15.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.518 0.775 . . . . 0.0 110.031 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 7.5 t -54.51 124.77 17.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.976 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 7.7 t-160 46.45 68.87 0.54 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.594 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 25.9 m80 63.28 166.01 0.13 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.465 1.103 . . . . 0.0 109.627 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 12.4 p80 -73.21 155.37 39.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.614 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 26.4 t-80 -160.15 87.51 0.78 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 109.637 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 7.5 t-80 -159.46 128.4 5.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.581 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 53.5 t-80 -170.75 -62.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.596 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 23.9 p -54.22 146.53 15.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.0 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -171.91 160.41 5.45 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.115 . . . . 0.0 110.016 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -154.03 -136.15 2.23 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.426 1.079 . . . . 0.0 110.996 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -130.34 -60.64 1.0 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 0.751 . . . . 0.0 109.305 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 50.5 m 56.96 105.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 0.0 110.011 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -47.35 -62.78 1.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 109.322 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 72.6 t 50.6 90.84 0.08 OUTLIER Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.321 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 124.83 8.91 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.481 1.78 . . . . 0.0 111.002 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 16.0 ptt-85 -109.83 146.03 35.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.102 . . . . 0.0 110.287 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 73.7 70.03 1.3 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.51 1.132 . . . . 0.0 110.966 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 41.7 t -153.88 164.78 37.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 0.769 . . . . 0.0 110.021 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -105.45 171.86 7.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.11 . . . . 0.0 110.298 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -166.27 -96.24 0.11 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.485 1.116 . . . . 0.0 110.975 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -150.99 172.45 15.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 0.739 . . . . 0.0 109.335 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -99.53 70.1 1.67 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' THR . . . . . 0.401 ' C ' ' OD1' ' A' ' 46' ' ' ASN . 3.3 m -79.04 155.73 28.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.416 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 2.0 ttm -104.58 129.05 52.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 110.979 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 43.5 pt -134.41 152.82 34.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.524 1.14 . . . . 0.0 109.262 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -103.22 141.4 35.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.418 1.074 . . . . 0.0 110.257 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 6.3 m -116.34 153.66 17.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 179.974 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.626 HG22 ' HG2' ' A' ' 42' ' ' ARG . 64.7 t -123.68 111.69 30.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 109.251 -179.941 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.879 ' SG ' HD21 ' A' ' 71' ' ' LEU . 2.3 m -95.29 114.56 26.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.455 1.097 . . . . 0.0 108.298 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 14.6 m-80 -88.85 100.91 13.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 35' ' ' ASP . . . . . 0.425 ' HB3' HD23 ' A' ' 97' ' ' LEU . 0.8 OUTLIER -107.06 155.52 19.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 109.326 179.95 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.75 54.07 1.2 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 110.304 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 33.4 mt -111.77 -26.9 8.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 118.73 -38.06 3.0 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.462 1.101 . . . . 0.0 111.012 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -115.25 140.57 48.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 0.748 . . . . 0.0 109.313 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 17.1 mtmt -74.62 162.84 28.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.524 1.14 . . . . 0.0 109.283 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 45.9 t -126.88 114.85 39.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.626 ' HG2' HG22 ' A' ' 32' ' ' VAL . 0.0 OUTLIER -100.11 130.03 46.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 110.261 -179.943 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 71.6 t -129.96 147.06 33.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.44 1.088 . . . . 0.0 109.264 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 8.8 mtmt -97.29 134.63 40.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.3 p -152.46 172.87 15.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 108.313 179.936 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 46' ' ' ASN . . . . . 0.401 ' OD1' ' C ' ' A' ' 27' ' ' THR . 24.8 m-80 -126.58 164.48 21.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 22.4 p -67.96 -18.83 64.86 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.105 . . . . 0.0 110.384 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 13.9 t70 -69.38 -26.31 64.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 47.8 m-20 -94.57 135.93 35.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.31 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 9.1 p -86.66 173.01 9.79 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 0.0 110.397 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 51' ' ' ILE . . . . . 0.633 HG22 ' HD2' ' A' ' 55' ' ' LYS . 14.1 mm -48.93 -39.45 11.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -57.85 -65.44 3.53 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.513 1.133 . . . . 0.0 110.976 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -51.36 -31.09 20.92 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 0.784 . . . . 0.0 109.302 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 54' ' ' LEU . . . . . 0.85 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -69.17 -67.61 0.46 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.251 -179.939 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.85 ' N ' HD13 ' A' ' 54' ' ' LEU . 34.5 mttt -37.99 -39.89 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.545 1.153 . . . . 0.0 109.326 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 37.9 mttt -53.84 -55.48 26.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.143 . . . . 0.0 109.302 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.612 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 10.9 mt -47.08 -58.33 4.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.431 HD12 ' CD1' ' A' ' 54' ' ' LEU . 19.8 mt -47.41 -65.29 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.288 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 59' ' ' ALA . . . . . 0.859 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -47.86 -26.23 1.59 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.117 . . . . 0.0 109.257 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.612 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -80.4 -41.92 23.73 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 1.107 . . . . 0.0 109.317 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 61' ' ' GLN . . . . . 0.423 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.6 OUTLIER -72.45 -46.4 55.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.296 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 34.4 p -73.88 -50.2 21.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 110.411 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 123.63 -8.06 8.87 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.507 1.129 . . . . 0.0 110.938 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 64' ' ' THR . . . . . 0.468 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 19.0 p -71.99 -167.19 0.28 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 0.77 . . . . 0.0 110.411 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 65' ' ' ARG . . . . . 0.435 ' O ' ' N ' ' A' ' 68' ' ' LYS . 0.0 OUTLIER -109.23 134.13 52.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 110.325 179.965 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 15.1 p-90 -55.55 -23.22 25.49 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 108.006 -1.109 . . . . 0.0 108.006 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 3.6 p-10 -96.39 23.8 6.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.316 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 68' ' ' LYS . . . . . 0.435 ' N ' ' O ' ' A' ' 65' ' ' ARG . 4.6 mttt -142.02 17.83 2.11 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 0.0 109.326 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 69' ' ' ILE . . . . . 0.859 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 64.6 mt -119.78 116.22 49.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.551 1.157 . . . . 0.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 4.4 t -108.08 108.56 25.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 109.243 -179.93 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.879 HD21 ' SG ' ' A' ' 33' ' ' CYS . 16.7 mt -94.96 114.64 26.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.153 . . . . 0.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 14.3 mttt -124.6 157.01 36.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.276 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.533 ' HD3' HD12 ' A' ' 95' ' ' LEU . 4.0 tptp -132.68 96.38 3.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 -179.949 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 14.8 m95 63.91 -86.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 107.975 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -135.05 26.29 3.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 111.06 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 10.0 m -115.62 151.94 34.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 110.378 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.2 mt -116.35 124.07 72.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.128 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 8.9 m-85 -90.73 106.38 18.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 0.0 110.988 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 16.6 mmtt -73.48 161.36 30.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 13.1 m-20 -88.55 -19.22 26.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 7.3 p-80 -81.66 -1.71 47.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 109.638 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.404 ' CG1' ' CE2' ' A' ' 87' ' ' TYR . 71.2 t -113.77 125.14 71.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.282 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 3.7 p -74.13 178.31 5.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.939 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 84' ' ' LEU . . . . . 0.421 ' HA ' HD12 ' A' ' 84' ' ' LEU . 0.0 OUTLIER -76.39 -35.45 58.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 109.323 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -63.96 -19.85 63.89 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.526 1.141 . . . . 0.0 111.009 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -80.87 -42.4 21.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 0.766 . . . . 0.0 109.321 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 87' ' ' TYR . . . . . 0.404 ' CE2' ' CG1' ' A' ' 82' ' ' VAL . 18.6 m-85 -83.29 -2.49 55.78 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.956 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER 54.61 39.45 31.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 110.295 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 15.6 mt -62.11 125.84 19.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.289 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 57.9 m-70 -91.47 143.27 26.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.607 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 33.4 t0 -58.15 114.82 2.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 0.0 109.313 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 110.87 0.73 28.77 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.502 1.126 . . . . 0.0 111.034 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 93' ' ' MET . . . . . 0.765 ' HG2' HD11 ' A' ' 95' ' ' LEU . 0.2 OUTLIER -49.79 149.14 2.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 0.79 . . . . 0.0 110.997 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 94' ' ' ASN . . . . . 0.637 ' C ' HD13 ' A' ' 95' ' ' LEU . 4.1 m-80 -121.88 106.59 11.4 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.539 1.149 . . . . 0.0 109.278 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 95' ' ' LEU . . . . . 0.765 HD11 ' HG2' ' A' ' 93' ' ' MET . 0.0 OUTLIER -105.09 169.49 8.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -179.967 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 96' ' ' GLU . . . . . 0.557 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 5.3 mm-40 -91.22 113.71 26.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.252 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 97' ' ' LEU . . . . . 0.62 HD12 ' N ' ' A' ' 98' ' ' TYR . 5.3 tp -88.73 123.69 33.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 98' ' ' TYR . . . . . 0.62 ' N ' HD12 ' A' ' 97' ' ' LEU . 20.4 m-85 -137.0 141.97 42.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 110.957 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 99' ' ' TYR . . . . . 0.45 ' CE1' HD11 ' A' ' 97' ' ' LEU . 24.5 m-85 -107.27 144.19 34.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.102 . . . . 0.0 111.033 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 18.9 mm-40 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.307 179.993 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.3 mtt . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.496 0.189 . . . . 0.0 111.019 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.19 157.84 17.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.305 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -52.22 134.57 37.02 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.508 1.13 . . . . 0.0 111.043 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 14.7 m -90.3 149.43 22.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 0.769 . . . . 0.0 109.99 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 52.3 p -55.93 109.78 0.63 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.012 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 1.3 t-80 -169.5 76.03 0.09 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.572 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 37.2 t-80 -165.52 133.51 3.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 109.608 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 2.1 m170 49.83 69.95 0.55 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.594 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 16.0 t60 -156.62 134.86 11.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.56 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.436 ' O ' ' CG ' ' A' ' 10' ' ' HIS . 22.0 p80 -92.88 100.63 13.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 109.618 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -111.06 -59.5 1.96 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.574 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 17.3 t -59.18 156.67 11.8 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 109.97 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -147.66 104.22 3.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 110.011 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -151.51 161.96 29.4 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.459 1.099 . . . . 0.0 110.972 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -146.75 -70.19 0.25 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 0.766 . . . . 0.0 109.289 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 13.0 m -129.59 134.2 47.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 110.035 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -137.87 162.37 34.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 109.329 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.474 HG12 ' O ' ' A' ' 18' ' ' VAL . 60.6 t -126.88 76.2 75.58 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.311 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 137.76 21.96 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.488 1.783 . . . . 0.0 110.998 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 52.9 ttp180 -114.57 -55.34 2.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 110.273 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -89.22 136.34 13.52 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.496 1.122 . . . . 0.0 110.967 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.1 132.63 35.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 0.776 . . . . 0.0 110.003 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -175.9 88.48 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 110.301 -179.95 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 121.53 160.55 11.05 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.486 1.116 . . . . 0.0 111.0 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -48.49 162.83 0.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 0.755 . . . . 0.0 109.285 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -125.04 -140.9 0.29 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 109.28 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.2 m -70.34 152.9 43.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.416 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' MET . . . . . 0.427 ' SD ' ' ND2' ' A' ' 46' ' ' ASN . 67.9 mmm -103.02 127.54 50.22 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 110.992 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 5.3 pt -128.38 136.92 58.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.502 1.126 . . . . 0.0 109.264 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.449 ' O ' ' N ' ' A' ' 92' ' ' GLY . 0.6 OUTLIER -91.63 141.32 28.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 110.328 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.661 HG21 HD11 ' A' ' 54' ' ' LEU . 4.6 m -118.9 158.4 20.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.291 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.567 HG22 ' HG2' ' A' ' 42' ' ' ARG . 77.3 t -124.27 100.91 8.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.448 1.093 . . . . 0.0 109.312 179.955 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.459 ' SG ' HD11 ' A' ' 71' ' ' LEU . 20.5 m -81.41 120.73 25.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 108.285 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.5 m-80 -87.62 103.25 15.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 109.329 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 35' ' ' ASP . . . . . 0.402 ' C ' ' OD1' ' A' ' 35' ' ' ASP . 40.7 p30 -91.99 175.42 6.88 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.103 . . . . 0.0 109.278 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 37.0 mmm-85 -103.62 25.65 9.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.124 . . . . 0.0 110.288 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 18.2 mt -95.49 -22.73 17.48 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 119.31 -37.57 3.12 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.559 1.162 . . . . 0.0 110.951 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.38 143.08 32.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 0.785 . . . . 0.0 109.296 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.9 mtmt -85.11 164.82 17.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.314 179.947 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 76.3 t -122.7 127.45 74.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.329 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.567 ' HG2' HG22 ' A' ' 32' ' ' VAL . 72.2 mtt85 -108.1 120.43 42.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.122 . . . . 0.0 110.274 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 43' ' ' VAL . . . . . 0.427 HG11 ' HB3' ' A' ' 57' ' ' LEU . 70.5 t -131.03 139.29 51.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.33 141.73 28.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.335 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 45' ' ' CYS . . . . . 0.67 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.3 p -151.14 173.12 14.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 108.31 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 46' ' ' ASN . . . . . 0.427 ' ND2' ' SD ' ' A' ' 28' ' ' MET . 50.7 m-80 -107.08 160.98 15.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 64.2 p -75.07 -22.96 58.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 110.37 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 36.0 t0 -68.96 -27.34 65.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 109.344 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 49' ' ' ASP . . . . . 0.756 ' O ' HD12 ' A' ' 84' ' ' LEU . 1.6 m-20 -83.47 157.64 22.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 109.326 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 12.6 p -109.51 170.24 8.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 110.436 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 51' ' ' ILE . . . . . 0.415 ' CG2' ' HE3' ' A' ' 55' ' ' LYS . 47.1 mm -43.48 -46.89 1.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 109.29 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -46.07 -57.72 6.08 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.473 1.108 . . . . 0.0 111.017 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 14.5 m-20 -59.84 -34.42 73.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.56 0.8 . . . . 0.0 109.309 179.948 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 54' ' ' LEU . . . . . 0.67 HD13 ' SG ' ' A' ' 45' ' ' CYS . 38.1 tp -66.07 -55.0 18.75 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 109.319 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.525 ' HG2' HD23 ' A' ' 71' ' ' LEU . 68.2 mttt -45.61 -54.74 7.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 60' ' ' ALA . 4.9 mttm -44.36 -60.64 1.84 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.297 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.558 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 14.6 mt -42.2 -63.42 0.75 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.424 HD12 ' HA ' ' A' ' 55' ' ' LYS . 7.7 mt -44.43 -62.07 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 59' ' ' ALA . . . . . 0.809 ' HB1' ' O ' ' A' ' 64' ' ' THR . . . -52.53 -29.35 24.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.558 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -75.85 -37.0 59.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.566 1.166 . . . . 0.0 109.287 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 61' ' ' GLN . . . . . 0.441 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.0 OUTLIER -75.37 -54.29 7.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 110.316 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 46.3 p -69.78 -40.55 75.97 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.547 1.154 . . . . 0.0 110.384 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 110.32 3.55 29.25 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.558 1.161 . . . . 0.0 110.994 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 64' ' ' THR . . . . . 0.809 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 6.7 p -81.24 -175.03 5.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 0.768 . . . . 0.0 110.398 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 1.1 mtp180 -99.56 134.41 42.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 110.324 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 15.3 p-90 -60.42 -27.84 67.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 108.005 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 2.3 p-10 -80.66 -3.02 49.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -122.5 38.67 4.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.118 . . . . 0.0 109.294 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 69' ' ' ILE . . . . . 0.712 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 96.2 mt -137.52 128.46 39.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 70' ' ' VAL . . . . . 0.441 ' N ' ' O ' ' A' ' 98' ' ' TYR . 3.4 t -124.81 121.99 62.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 71' ' ' LEU . . . . . 0.784 HD12 ' HB2' ' A' ' 95' ' ' LEU . 4.0 mm? -102.41 114.37 28.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.5 mtpt -120.64 148.58 43.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 0.0 109.304 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 3.0 tptp -127.12 97.59 4.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 109.334 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 1.8 m95 69.77 -77.37 0.05 Allowed 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 6.2 m-85 -134.53 -43.45 0.76 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 111.009 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 37.2 m -62.82 146.95 51.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 110.412 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.8 mp -115.48 128.76 72.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.46 1.1 . . . . 0.0 109.287 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 22.4 m-85 -90.37 117.72 29.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 111.003 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 8.0 mmtt -71.85 177.73 4.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.142 . . . . 0.0 109.334 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 3.8 p-10 -93.99 -10.83 32.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 109.293 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 81' ' ' HIS . . . . . 0.599 ' CE1' HG23 ' A' ' 82' ' ' VAL . 9.3 p80 -86.19 -14.87 42.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.587 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.716 HG11 ' CZ ' ' A' ' 87' ' ' TYR . 77.5 t -96.72 139.83 18.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.257 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.2 p -90.04 167.81 12.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.151 . . . . 0.0 110.004 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 84' ' ' LEU . . . . . 0.756 HD12 ' O ' ' A' ' 49' ' ' ASP . 1.4 mp -72.7 -42.63 64.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 0.0 109.325 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -65.11 -11.92 53.33 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.444 1.09 . . . . 0.0 110.994 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 19.9 m-20 -84.99 -39.43 18.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 0.772 . . . . 0.0 109.351 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 87' ' ' TYR . . . . . 0.716 ' CZ ' HG11 ' A' ' 82' ' ' VAL . 4.6 m-85 -87.21 4.5 42.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 110.986 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER 66.65 15.21 10.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 110.297 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 89' ' ' ILE . . . . . 0.64 ' CD1' HD23 ' A' ' 84' ' ' LEU . 44.2 mt -42.26 135.7 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.315 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 78.8 m80 -108.04 162.07 14.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.097 . . . . 0.0 109.638 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 5.1 t0 -72.98 105.6 4.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.132 . . . . 0.0 109.323 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 92' ' ' GLY . . . . . 0.449 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 126.96 -11.5 6.93 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.558 1.161 . . . . 0.0 111.0 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 2.8 tpp -45.39 141.71 2.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 0.745 . . . . 0.0 111.011 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 6.6 m-80 -108.18 105.44 15.16 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.537 1.148 . . . . 0.0 109.318 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 95' ' ' LEU . . . . . 0.784 ' HB2' HD12 ' A' ' 71' ' ' LEU . 0.6 OUTLIER -99.3 123.27 43.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 96' ' ' GLU . . . . . 0.568 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 44.4 mt-10 -58.31 113.86 2.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 110.29 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 97' ' ' LEU . . . . . 0.627 ' CD1' HG23 ' A' ' 69' ' ' ILE . 21.8 tp -88.06 124.75 34.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 98' ' ' TYR . . . . . 0.568 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 19.8 m-85 -139.81 132.08 28.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 111.011 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 21.0 m-85 -94.07 132.47 38.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 111.031 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 7.5 mm100 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 110.282 -179.998 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . 0.4 ' O ' ' HA ' ' A' ' 46' ' ' ASN . 2.5 m -92.7 153.74 18.76 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.481 1.113 . . . . 0.0 110.4 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -98.53 125.59 43.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.957 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 8.2 pt -139.24 141.73 35.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.295 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -89.91 132.92 35.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.285 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.406 HG21 HD21 ' A' ' 54' ' ' LEU . 4.8 m -111.98 150.18 14.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.299 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.674 HG22 ' HG2' ' A' ' 42' ' ' ARG . 62.0 t -120.62 109.29 25.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.583 ' HB3' HD22 ' A' ' 97' ' ' LEU . 52.2 m -90.4 104.58 17.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.118 . . . . 0.0 108.253 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 8.3 m-80 -75.2 101.12 4.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.28 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.279 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 7.5 mtmm . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 68.9 t -133.86 117.91 27.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.258 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.674 ' HG2' HG22 ' A' ' 32' ' ' VAL . 72.0 mtt180 -103.45 151.05 23.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 110.296 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 92.3 t -146.76 153.94 12.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.327 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 22.3 mtmt -107.94 127.54 53.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 0.0 109.297 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . 0.748 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.3 p -152.49 173.16 15.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.447 1.092 . . . . 0.0 108.314 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . 0.4 ' HA ' ' O ' ' A' ' 27' ' ' THR . 31.1 m-80 -116.89 165.42 13.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.25 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 37.0 p -67.22 -19.7 65.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 110.425 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -69.05 -27.41 65.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.137 . . . . 0.0 109.294 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' ASP . . . . . 0.482 ' O ' HD22 ' A' ' 84' ' ' LEU . 35.0 m-20 -87.96 127.75 35.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 11.6 p -82.92 171.61 13.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 110.406 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' ILE . . . . . 0.46 HD13 ' HA ' ' A' ' 51' ' ' ILE . 14.4 mm -45.71 -49.98 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.322 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -50.08 -58.09 9.16 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.538 1.149 . . . . 0.0 111.025 179.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -54.97 -42.78 72.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.44 0.729 . . . . 0.0 109.299 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' LEU . . . . . 0.748 HD13 ' SG ' ' A' ' 45' ' ' CYS . 15.1 tp -61.94 -54.14 45.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.478 ' HE3' HD23 ' A' ' 71' ' ' LEU . 73.5 mttt -48.49 -44.82 36.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 29.9 mttt -51.18 -53.22 36.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.532 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 59.8 mt -55.6 -56.42 20.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.333 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 12.9 mt -44.98 -58.59 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.365 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . 0.959 ' HB1' ' O ' ' A' ' 64' ' ' THR . . . -55.22 -28.68 54.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 179.95 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.532 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -76.46 -39.52 53.06 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.461 1.1 . . . . 0.0 109.321 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 61' ' ' GLN . . . . . 0.428 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.3 OUTLIER -73.49 -51.4 17.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 110.313 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 39.9 p -74.52 -42.23 59.26 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 110.403 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 116.47 -11.79 16.25 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.467 1.104 . . . . 0.0 110.99 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 64' ' ' THR . . . . . 0.959 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 9.0 p -65.8 179.92 0.79 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 0.771 . . . . 0.0 110.399 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.49 135.56 34.62 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.485 1.116 . . . . 0.0 110.302 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 20.6 p-90 -58.11 -20.13 37.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 107.968 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.4 p-10 -97.18 13.72 28.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.439 1.087 . . . . 0.0 109.296 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 6.7 mttp -134.29 35.13 3.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . 0.826 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 62.7 mt -133.74 123.97 46.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.293 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 70' ' ' VAL . . . . . 0.455 HG12 ' HG3' ' A' ' 72' ' ' LYS . 5.0 t -122.27 128.0 75.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.103 . . . . 0.0 109.269 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.478 HD23 ' HE3' ' A' ' 55' ' ' LYS . 4.5 mm? -107.61 115.17 29.66 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.542 1.151 . . . . 0.0 109.304 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.455 ' HG3' HG12 ' A' ' 70' ' ' VAL . 3.0 mtpm? -124.8 153.27 42.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.521 ' HD3' HD23 ' A' ' 95' ' ' LEU . 5.2 tptp -134.0 104.28 6.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 11.3 m95 65.61 -79.54 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.543 1.152 . . . . 0.0 108.006 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . 0.441 ' N ' ' O ' ' A' ' 73' ' ' LYS . 1.6 t80 -149.24 33.43 0.73 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 110.989 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 4.3 m -119.34 133.25 55.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 0.0 110.382 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.4 mt -96.32 135.16 31.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 78' ' ' PHE . . . . . 0.794 ' CD2' ' CE2' ' A' ' 87' ' ' TYR . 10.1 m-85 -100.49 120.67 40.35 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.456 1.098 . . . . 0.0 110.997 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 32.0 mmtt -80.42 176.86 9.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 109.315 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.7 p-10 -97.32 6.54 48.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 1.1 . . . . 0.0 109.329 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . 0.721 ' CD2' HG23 ' A' ' 82' ' ' VAL . 0.3 OUTLIER -113.32 0.14 14.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.599 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.721 HG23 ' CD2' ' A' ' 81' ' ' HIS . 15.6 t -109.35 118.26 56.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 109.342 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 12.8 p -87.61 -176.67 5.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 109.998 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 84' ' ' LEU . . . . . 0.702 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -75.44 -28.73 59.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.292 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -61.99 -22.97 63.15 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.49 1.119 . . . . 0.0 110.984 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 49.7 m-20 -87.29 -36.53 17.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 0.743 . . . . 0.0 109.285 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 87' ' ' TYR . . . . . 0.794 ' CE2' ' CD2' ' A' ' 78' ' ' PHE . 6.5 m-85 -88.36 -5.73 58.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.132 . . . . 0.0 111.015 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . 0.444 ' N ' ' O ' ' A' ' 84' ' ' LEU . 0.0 OUTLIER 51.74 26.18 3.32 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.481 1.113 . . . . 0.0 110.268 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.702 HD12 HD12 ' A' ' 84' ' ' LEU . 8.1 mt -40.93 133.23 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -95.09 149.38 21.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.634 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -61.32 100.13 0.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.327 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 114.61 27.44 3.3 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.477 1.11 . . . . 0.0 111.015 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 93' ' ' MET . . . . . 0.608 ' SD ' HG23 ' A' ' 89' ' ' ILE . 3.6 ttt -81.03 124.1 28.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 0.767 . . . . 0.0 111.0 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 6.4 m-80 -88.07 117.41 26.93 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 95' ' ' LEU . . . . . 0.521 HD23 ' HD3' ' A' ' 73' ' ' LYS . 3.0 mt -118.49 151.76 37.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.558 1.161 . . . . 0.0 109.298 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . 0.524 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 3.3 mm-40 -76.91 112.18 13.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 110.3 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 97' ' ' LEU . . . . . 0.699 HD12 ' N ' ' A' ' 98' ' ' TYR . 1.4 tp -89.34 125.64 35.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.103 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 98' ' ' TYR . . . . . 0.699 ' N ' HD12 ' A' ' 97' ' ' LEU . 22.8 m-85 -134.96 145.34 48.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 110.999 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 99' ' ' TYR . . . . . 0.578 ' CE1' HD11 ' A' ' 97' ' ' LEU . 32.4 m-85 -107.54 139.21 42.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 110.995 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 10.7 mm100 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 110.323 179.995 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -80.09 153.44 28.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.378 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' MET . . . . . 0.629 ' HE2' ' O ' ' A' ' 45' ' ' CYS . 0.0 OUTLIER -97.36 136.66 37.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.982 179.987 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . 0.401 HG22 ' HB3' ' A' ' 91' ' ' ASP . 8.1 pt -146.35 159.3 10.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.117 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.409 ' OE1' ' N ' ' A' ' 44' ' ' LYS . 1.3 tt0 -125.02 127.95 47.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.561 HG21 HD21 ' A' ' 54' ' ' LEU . 16.2 m -107.2 174.74 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.117 . . . . 0.0 109.303 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.467 ' CG1' ' HG2' ' A' ' 40' ' ' LYS . 99.5 t -127.24 134.96 64.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.546 1.154 . . . . 0.0 109.257 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.697 ' HB3' HD22 ' A' ' 97' ' ' LEU . 8.7 m -112.56 117.66 32.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 108.303 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 21.7 m-80 -92.11 102.63 15.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 109.245 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 1.5 p30 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.296 179.983 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . 0.467 ' HG2' ' CG1' ' A' ' 32' ' ' VAL . 3.8 mttt . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 24.5 t -116.83 104.54 16.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 0.0 109.328 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 5.2 mtm180 -88.56 133.12 34.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 110.288 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . 0.414 HG22 ' HG3' ' A' ' 61' ' ' GLN . 69.3 t -135.54 139.53 46.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.433 1.083 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . 0.409 ' N ' ' OE1' ' A' ' 30' ' ' GLU . 18.9 mtmt -82.24 139.13 34.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . 0.629 ' O ' ' HE2' ' A' ' 28' ' ' MET . 1.4 p -148.7 173.08 13.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 108.311 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . 0.425 ' OD1' ' CB ' ' A' ' 49' ' ' ASP . 0.2 OUTLIER -123.65 147.79 47.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.292 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 17.0 p -60.94 -26.8 67.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.395 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 5.3 t70 -71.74 -27.7 63.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 109.318 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' ASP . . . . . 0.425 ' CB ' ' OD1' ' A' ' 46' ' ' ASN . 3.0 m-20 -76.68 175.1 9.66 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.125 . . . . 0.0 109.326 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' THR . . . . . 0.422 ' O ' ' N ' ' A' ' 53' ' ' ASP . 38.2 p -127.87 161.45 29.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.374 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 39.3 mm -42.02 -44.21 0.96 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.283 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -52.64 -43.75 59.61 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.47 1.106 . . . . 0.0 110.988 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . 0.422 ' N ' ' O ' ' A' ' 50' ' ' THR . 80.8 m-20 -69.11 -28.34 66.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 0.78 . . . . 0.0 109.302 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' LEU . . . . . 0.561 HD21 HG21 ' A' ' 31' ' ' VAL . 56.2 tp -70.39 -50.96 33.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.445 ' HG2' HD23 ' A' ' 71' ' ' LEU . 83.6 mttt -50.29 -45.95 54.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 20.0 mttt -53.95 -51.12 64.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.445 1.09 . . . . 0.0 109.26 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.595 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 23.1 mt -57.35 -56.02 27.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 1.112 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 41.1 mt -45.14 -63.59 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.297 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . 0.786 ' HB2' HD11 ' A' ' 69' ' ' ILE . . . -49.88 -28.23 6.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.595 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -77.75 -40.22 41.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.086 . . . . 0.0 109.321 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 61' ' ' GLN . . . . . 0.418 ' N ' ' O ' ' A' ' 57' ' ' LEU . 1.2 mm-40 -72.24 -41.67 66.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 110.277 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 45.2 p -83.91 -51.54 7.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.41 1.069 . . . . 0.0 110.395 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 63' ' ' GLY . . . . . 0.432 ' N ' ' O ' ' A' ' 59' ' ' ALA . . . 125.72 -10.16 7.58 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.535 1.147 . . . . 0.0 111.023 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 64' ' ' THR . . . . . 0.732 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 14.7 p -67.37 -172.16 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 0.776 . . . . 0.0 110.41 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -97.65 136.73 37.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 110.309 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 28.0 p-90 -61.53 -18.84 60.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 107.954 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 3.1 p-10 -98.71 18.47 16.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 6.6 mttm -137.65 35.03 2.44 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 109.273 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . 0.786 HD11 ' HB2' ' A' ' 59' ' ' ALA . 60.8 mt -133.41 124.19 48.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 109.259 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.3 t -120.12 121.72 66.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.263 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.827 HD12 ' HB2' ' A' ' 95' ' ' LEU . 1.8 mm? -103.92 114.69 29.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 3.2 mttm -123.25 148.91 45.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.283 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.442 ' HD3' ' CD1' ' A' ' 95' ' ' LEU . 4.2 tptp -124.33 97.48 5.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 22.1 m95 64.84 -85.12 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.148 . . . . 0.0 107.993 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 8.1 m-85 -121.75 -40.62 2.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.973 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 8.9 m -64.92 152.64 42.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 110.4 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.7 mp -114.32 139.15 41.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.34 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 3.4 m-30 -89.57 107.11 18.89 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.148 . . . . 0.0 111.006 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 79' ' ' LYS . . . . . 0.436 ' HB2' HG23 ' A' ' 82' ' ' VAL . 51.9 mmtt -65.77 157.91 29.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -86.9 -9.01 56.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.356 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 3.6 p-80 -101.14 7.82 43.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.576 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.515 HG11 ' CZ ' ' A' ' 87' ' ' TYR . 85.9 t -112.75 118.59 58.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.324 179.926 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.9 p -70.33 164.38 24.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 109.993 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 84' ' ' LEU . . . . . 0.744 HD23 HD12 ' A' ' 89' ' ' ILE . 1.9 mp -69.47 -37.14 77.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.265 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -61.65 -19.79 58.61 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.463 1.102 . . . . 0.0 110.994 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 70.2 m-20 -81.94 -48.82 11.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 0.752 . . . . 0.0 109.292 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 87' ' ' TYR . . . . . 0.515 ' CZ ' HG11 ' A' ' 82' ' ' VAL . 5.4 m-85 -72.49 -9.52 58.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 0.0 110.975 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 67.02 32.78 6.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 110.255 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.744 HD12 HD23 ' A' ' 84' ' ' LEU . 71.7 mt -58.96 140.28 17.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.365 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 45.9 m-70 -105.04 155.45 18.96 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 109.607 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 91' ' ' ASP . . . . . 0.405 ' O ' ' CG ' ' A' ' 91' ' ' ASP . 12.1 p-10 -65.87 83.9 0.08 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.581 1.176 . . . . 0.0 109.356 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 133.71 43.75 0.13 Allowed Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.464 1.102 . . . . 0.0 111.028 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 93' ' ' MET . . . . . 0.679 ' SD ' HD11 ' A' ' 95' ' ' LEU . 2.5 ttt -95.73 137.13 35.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 0.757 . . . . 0.0 110.968 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 -105.67 105.48 15.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.152 . . . . 0.0 109.343 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 95' ' ' LEU . . . . . 0.827 ' HB2' HD12 ' A' ' 71' ' ' LEU . 0.4 OUTLIER -102.31 152.53 20.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.3 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . 0.515 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 66.7 mt-10 -68.94 109.46 3.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.122 . . . . 0.0 110.274 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 97' ' ' LEU . . . . . 0.697 HD22 ' HB3' ' A' ' 33' ' ' CYS . 4.6 tp -88.53 123.11 32.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.291 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 98' ' ' TYR . . . . . 0.603 ' N ' HD12 ' A' ' 97' ' ' LEU . 18.5 m-85 -139.85 154.12 47.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.416 1.073 . . . . 0.0 111.021 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 25.3 m-85 -115.82 133.53 55.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.598 1.186 . . . . 0.0 110.983 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 23.6 mm-40 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 110.322 -179.997 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 3.3 m -85.91 155.26 21.0 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.15 . . . . 0.0 110.453 179.933 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -95.17 126.72 40.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 110.986 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . 0.443 HD11 ' HG ' ' A' ' 84' ' ' LEU . 9.5 pt -138.55 142.68 34.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.335 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.436 ' O ' ' N ' ' A' ' 92' ' ' GLY . 2.3 tt0 -108.14 129.29 55.17 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 110.323 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.414 HG21 HD21 ' A' ' 54' ' ' LEU . 25.7 m -97.89 174.38 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.245 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.439 HG22 ' HG2' ' A' ' 42' ' ' ARG . 86.2 t -133.01 99.41 3.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.783 ' HB3' HD22 ' A' ' 97' ' ' LEU . 56.5 m -77.85 114.16 16.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 108.342 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 3.5 m-80 -84.73 99.9 11.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.581 1.175 . . . . 0.0 109.284 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . 0.41 ' HB3' HD23 ' A' ' 97' ' ' LEU . 46.8 p30 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 109.302 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.2 mtmt . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 20.9 t -130.07 129.57 65.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.108 . . . . 0.0 109.278 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.439 ' HG2' HG22 ' A' ' 32' ' ' VAL . 80.2 mtt180 -109.58 126.46 53.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 110.252 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 79.4 t -126.34 140.12 49.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.0 mttt -87.18 132.86 33.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.546 1.154 . . . . 0.0 109.305 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . 0.695 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.4 p -152.49 173.27 15.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 108.326 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 20.4 m-80 -124.98 164.22 20.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.263 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 29.2 p -68.74 -21.07 64.4 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.128 . . . . 0.0 110.413 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 39.2 t0 -68.9 -26.35 65.05 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.279 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -91.1 135.48 33.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.258 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 51' ' ' ILE . 30.4 p -86.58 163.35 17.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.404 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' ILE . . . . . 0.472 HD13 ' HA ' ' A' ' 51' ' ' ILE . 5.2 mm -39.85 -51.45 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -46.89 -55.33 8.45 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.501 1.126 . . . . 0.0 110.988 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -56.95 -40.87 77.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 0.767 . . . . 0.0 109.314 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' LEU . . . . . 0.695 HD13 ' SG ' ' A' ' 45' ' ' CYS . 29.0 tp -60.72 -46.2 91.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.284 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 74.0 mttt -56.41 -41.78 76.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 55.6 mttt -54.38 -55.89 24.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.426 1.079 . . . . 0.0 109.312 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.565 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 46.1 mt -53.1 -56.55 15.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 109.272 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 10.2 mt -44.73 -60.44 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . 0.831 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -50.67 -29.73 11.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.565 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -77.18 -38.5 51.51 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.125 . . . . 0.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -70.3 -47.07 62.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 110.282 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 36.7 p -76.78 -51.38 11.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 110.42 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 127.08 -19.65 6.04 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.489 1.118 . . . . 0.0 111.011 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 46.3 p -59.2 -151.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 0.779 . . . . 0.0 110.371 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -120.14 151.29 39.29 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 110.26 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 20.8 p-90 -73.01 -16.57 61.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 107.999 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . 0.414 ' OD1' ' C ' ' A' ' 67' ' ' ASN . 40.6 p-10 -99.54 16.7 22.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.258 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -138.93 31.02 2.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.295 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . 0.831 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 62.6 mt -130.61 119.78 46.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 70' ' ' VAL . . . . . 0.428 HG12 ' HG3' ' A' ' 72' ' ' LYS . 11.0 t -115.69 116.25 51.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.27 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 91.8 mt -98.76 115.11 28.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.562 1.164 . . . . 0.0 109.299 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.428 ' HG3' HG12 ' A' ' 70' ' ' VAL . 2.8 mtpm? -125.77 151.61 46.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 109.295 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.651 ' HD3' HD23 ' A' ' 95' ' ' LEU . 14.4 tptm -124.16 106.07 10.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.358 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 11.0 m95 65.99 -78.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 108.027 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . 0.437 ' N ' ' O ' ' A' ' 73' ' ' LYS . 0.9 OUTLIER -151.67 35.3 0.55 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 111.011 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.5 m -123.19 154.23 38.99 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 110.43 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.1 mt -106.22 131.95 54.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.11 . . . . 0.0 109.288 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 3.5 m-30 -103.19 104.51 14.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 0.0 111.024 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 79' ' ' LYS . . . . . 0.409 ' HB2' HG23 ' A' ' 82' ' ' VAL . 2.9 mmtp -53.82 178.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.292 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.9 p30 -92.9 -24.8 18.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 109.279 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . 0.494 ' CG ' ' O ' ' A' ' 81' ' ' HIS . 0.1 OUTLIER -95.37 44.1 1.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.106 . . . . 0.0 109.625 -179.959 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.891 HG11 ' CE2' ' A' ' 87' ' ' TYR . 91.9 t -125.73 112.32 30.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.135 . . . . 0.0 109.333 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 97.5 p -80.21 152.72 29.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 0.0 110.004 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 84' ' ' LEU . . . . . 0.563 HD22 ' H ' ' A' ' 84' ' ' LEU . 2.8 mm? -57.96 -25.11 60.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 109.27 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -77.26 -13.41 83.64 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 60.0 m-20 -82.87 -55.47 4.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 0.774 . . . . 0.0 109.312 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 87' ' ' TYR . . . . . 0.891 ' CE2' HG11 ' A' ' 82' ' ' VAL . 1.8 m-85 -77.37 -6.52 53.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 0.0 111.019 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 11.7 mt-10 66.69 24.46 10.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 110.285 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.464 HD13 HD12 ' A' ' 84' ' ' LEU . 24.5 mt -51.88 139.23 8.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 109.291 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 77.7 m-70 -106.02 158.65 16.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.457 1.098 . . . . 0.0 109.585 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -67.28 100.37 0.8 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 92' ' ' GLY . . . . . 0.436 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 118.83 35.53 0.96 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.465 1.103 . . . . 0.0 110.986 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 8.4 tpp -84.76 147.26 26.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 0.759 . . . . 0.0 111.034 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 8.6 m-80 -111.29 106.56 15.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.502 1.126 . . . . 0.0 109.346 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 95' ' ' LEU . . . . . 0.651 HD23 ' HD3' ' A' ' 73' ' ' LYS . 1.4 mt -112.84 148.02 35.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.458 1.099 . . . . 0.0 109.294 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . 0.567 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 42.0 mt-10 -71.26 108.05 4.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.265 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 97' ' ' LEU . . . . . 0.783 HD22 ' HB3' ' A' ' 33' ' ' CYS . 7.1 tp -88.45 125.41 34.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.562 1.164 . . . . 0.0 109.304 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 98' ' ' TYR . . . . . 0.567 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 30.0 m-85 -133.86 160.28 38.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 111.001 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 32.9 m-85 -120.3 135.54 54.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.458 1.099 . . . . 0.0 111.03 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 20.4 mm-40 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 110.328 179.982 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 6.0 m -87.36 156.82 19.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 110.409 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 1.8 ttm -105.07 135.08 47.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 110.994 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 14.5 pt -137.01 149.39 26.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.341 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -101.03 130.3 47.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 110.311 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 15.4 m -105.47 167.52 3.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 97.8 t -132.01 99.46 3.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.617 ' HB3' HD22 ' A' ' 97' ' ' LEU . 22.4 m -78.84 105.21 10.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 108.275 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 5.4 m-80 -74.9 101.06 4.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . 0.68 ' HB3' HD23 ' A' ' 97' ' ' LEU . 2.1 p30 . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.12 . . . . 0.0 109.288 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 17.7 mtmt . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.262 -0.644 . . . . 0.0 109.262 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . 0.545 HG23 ' OD2' ' A' ' 35' ' ' ASP . 55.1 t -123.22 118.36 54.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 109.307 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 3.4 mtt180 -100.14 134.27 43.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 110.28 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 55.4 t -135.05 145.54 31.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.116 . . . . 0.0 109.294 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.53 133.8 40.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.535 1.147 . . . . 0.0 109.308 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . 0.497 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.3 p -152.47 173.2 15.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 108.293 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 28.0 m-80 -122.42 164.07 18.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.344 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 70.7 p -68.82 -23.72 64.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 0.0 110.375 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 5.3 t70 -69.04 -27.02 65.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' ASP . . . . . 0.446 ' O ' HD22 ' A' ' 84' ' ' LEU . 31.9 m-20 -88.72 137.05 32.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.307 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 11.4 p -92.37 172.36 8.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 110.412 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 40.5 mm -51.38 -44.33 31.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -51.72 -41.32 50.34 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.488 1.117 . . . . 0.0 111.008 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 59.6 m-20 -76.93 -37.92 54.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 0.761 . . . . 0.0 109.27 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' LEU . . . . . 0.497 HD13 ' SG ' ' A' ' 45' ' ' CYS . 34.0 tp -63.37 -46.87 84.52 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.585 ' HA ' HD12 ' A' ' 58' ' ' ILE . 79.6 mttt -52.21 -46.38 65.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.276 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 17.3 mttt -51.52 -48.96 62.79 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.288 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.441 ' O ' ' N ' ' A' ' 60' ' ' ALA . 59.4 mt -56.16 -60.67 3.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.255 -179.934 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.585 HD12 ' HA ' ' A' ' 55' ' ' LYS . 8.8 mt -42.69 -55.0 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 109.329 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . 0.61 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -56.83 -37.67 71.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -67.46 -35.54 79.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 0.0 109.318 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 -73.62 -65.96 0.76 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 0.0 110.319 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 43.5 p -58.02 -46.9 84.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.377 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 116.93 -7.08 17.29 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.524 1.14 . . . . 0.0 111.041 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 55.0 p -65.54 -142.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.513 0.772 . . . . 0.0 110.384 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 3.6 mtt180 -129.27 140.74 51.33 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 110.286 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 16.6 p-90 -61.1 -18.02 55.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.561 1.163 . . . . 0.0 107.982 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 2.7 p30 -100.58 18.45 19.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 16.8 mttt -138.34 30.25 2.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.305 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . 0.61 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 78.9 mt -131.84 117.09 32.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 6.9 t -110.9 123.06 66.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.485 HD13 ' HA ' ' A' ' 71' ' ' LEU . 2.3 mm? -103.51 114.72 29.2 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 2.7 mttt -126.33 148.46 49.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 3.6 tptp -125.09 97.27 5.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 109.257 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 11.4 m95 64.1 -85.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.135 . . . . 0.0 107.99 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 10.0 m-85 -122.24 -40.32 2.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 111.022 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 3.9 m -64.36 150.98 45.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.348 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 4.0 mp -111.27 145.29 17.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 5.9 m-30 -99.51 108.59 21.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 111.027 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 6.2 mmtp -66.1 169.24 7.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -90.93 -19.75 22.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 109.333 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 6.6 p-80 -95.96 26.39 4.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.606 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.521 HG11 ' CZ ' ' A' ' 87' ' ' TYR . 14.4 t -128.15 120.33 53.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.57 1.169 . . . . 0.0 109.329 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 2.6 p -83.92 157.84 21.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 109.981 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 84' ' ' LEU . . . . . 0.767 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -58.29 -36.62 73.58 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.537 1.148 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -57.14 -16.4 19.11 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.482 1.113 . . . . 0.0 110.961 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 6.6 m-20 -83.1 -46.93 12.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 109.31 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 87' ' ' TYR . . . . . 0.521 ' CZ ' HG11 ' A' ' 82' ' ' VAL . 12.2 m-85 -83.25 1.66 39.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 111.026 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER 49.99 28.41 2.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 110.31 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.767 HD12 HD12 ' A' ' 84' ' ' LEU . 48.4 mt -40.54 158.75 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.262 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . 0.418 ' N ' ' CG2' ' A' ' 89' ' ' ILE . 89.7 m-70 -121.56 142.06 50.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.624 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -54.16 120.34 6.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 108.46 -10.78 36.01 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.536 1.148 . . . . 0.0 110.977 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 93' ' ' MET . . . . . 0.407 ' HG3' ' N ' ' A' ' 94' ' ' ASN . 0.7 OUTLIER -40.36 160.28 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 0.771 . . . . 0.0 111.001 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 94' ' ' ASN . . . . . 0.407 ' N ' ' HG3' ' A' ' 93' ' ' MET . 4.3 m-80 -133.69 106.12 7.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.305 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 95' ' ' LEU . . . . . 0.7 HD22 ' N ' ' A' ' 95' ' ' LEU . 0.4 OUTLIER -98.48 159.99 14.58 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . 0.414 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 0.9 OUTLIER -84.22 110.66 18.72 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.122 . . . . 0.0 110.288 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 97' ' ' LEU . . . . . 0.68 HD23 ' HB3' ' A' ' 35' ' ' ASP . 12.6 tp -90.9 127.17 36.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 109.32 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 98' ' ' TYR . . . . . 0.414 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 23.2 m-85 -142.06 137.4 31.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 111.038 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 44.2 m-85 -96.14 137.93 34.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 110.965 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 11.4 mm-40 . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 110.338 179.963 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.242 -0.651 . . . . 0.0 109.242 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 3.6 m -74.97 154.57 38.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.373 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' MET . . . . . 0.414 ' HG2' ' ND2' ' A' ' 46' ' ' ASN . 0.0 OUTLIER -98.75 126.82 44.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 111.016 179.959 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . 0.43 HD11 ' HG ' ' A' ' 84' ' ' LEU . 9.3 pt -136.5 152.45 29.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.445 ' O ' ' N ' ' A' ' 92' ' ' GLY . 0.8 OUTLIER -108.31 131.65 54.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 110.28 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 18.5 m -105.67 167.5 3.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.296 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.1 t -132.99 119.51 37.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 109.287 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.749 ' SG ' HD21 ' A' ' 71' ' ' LEU . 1.8 m -102.39 117.06 33.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 108.317 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 -83.78 99.74 10.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 8.5 p30 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.312 179.989 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.6 mtmt . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 62.4 t -113.9 124.56 70.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 109.331 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 8.4 mtt85 -106.41 127.66 53.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 110.26 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . 0.527 HG21 HG12 ' A' ' 58' ' ' ILE . 95.0 t -132.88 147.67 31.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -95.88 135.08 38.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.114 . . . . 0.0 109.329 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . 0.599 ' SG ' HD23 ' A' ' 54' ' ' LEU . 1.4 p -152.75 172.42 16.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 108.277 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . 0.42 ' O ' HD23 ' A' ' 84' ' ' LEU . 34.9 m-80 -121.46 163.23 19.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 109.322 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 31.3 p -67.28 -17.97 65.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 110.382 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 40.5 t0 -72.37 -25.99 61.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.337 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -88.63 135.74 33.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.302 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' THR . . . . . 0.405 ' O ' ' C ' ' A' ' 51' ' ' ILE . 41.4 p -86.69 161.37 18.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 110.369 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' ILE . . . . . 0.502 HD13 ' HA ' ' A' ' 51' ' ' ILE . 6.2 mm -39.82 -41.95 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.334 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -56.37 -65.99 3.17 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.492 1.12 . . . . 0.0 111.019 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -47.0 -42.33 17.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 0.756 . . . . 0.0 109.298 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' LEU . . . . . 0.838 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -57.96 -67.78 0.31 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.287 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.838 ' N ' HD13 ' A' ' 54' ' ' LEU . 63.2 mttt -37.91 -49.58 1.24 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.32 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 7.1 mttt -44.92 -59.13 2.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.581 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 15.3 mt -47.04 -61.35 1.92 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.113 . . . . 0.0 109.333 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.527 HG12 HG21 ' A' ' 43' ' ' VAL . 82.8 mt -46.76 -60.03 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . 0.884 ' HB2' HD12 ' A' ' 69' ' ' ILE . . . -49.11 -25.05 1.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.294 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.581 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -84.11 -35.74 23.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 61' ' ' GLN . . . . . 0.45 ' N ' ' O ' ' A' ' 58' ' ' ILE . 0.8 OUTLIER -71.79 -41.18 68.62 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.47 1.106 . . . . 0.0 110.314 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 30.8 p -81.61 -50.52 9.25 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.43 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 125.86 -17.34 6.8 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.456 1.098 . . . . 0.0 110.999 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 64' ' ' THR . . . . . 0.415 ' OG1' HD11 ' A' ' 69' ' ' ILE . 50.7 p -59.0 -153.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 0.767 . . . . 0.0 110.394 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 2.7 mtt180 -123.56 134.74 53.8 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.514 1.134 . . . . 0.0 110.33 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 11.2 p-90 -57.06 -27.57 61.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 108.005 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.7 p30 -87.31 10.54 16.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.111 . . . . 0.0 109.253 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 2.9 mmtp -133.83 36.48 3.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.266 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . 0.884 HD12 ' HB2' ' A' ' 59' ' ' ALA . 93.8 mt -140.58 109.21 2.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.544 1.152 . . . . 0.0 109.341 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 70' ' ' VAL . . . . . 0.443 HG12 ' HG3' ' A' ' 72' ' ' LYS . 8.9 t -104.78 134.52 45.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.269 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.749 HD21 ' SG ' ' A' ' 33' ' ' CYS . 19.4 mt -111.94 114.52 27.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.443 ' HG3' HG12 ' A' ' 70' ' ' VAL . 3.9 mtpt -123.83 145.0 49.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.152 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.631 ' CD ' HD23 ' A' ' 95' ' ' LEU . 2.4 tptp -119.14 97.16 5.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 3.6 m95 68.25 -72.98 0.09 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.502 1.126 . . . . 0.0 107.993 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . 0.596 ' CD1' ' N ' ' A' ' 76' ' ' THR . 41.0 p90 -133.85 -44.04 0.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.135 . . . . 0.0 110.985 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . 0.596 ' N ' ' CD1' ' A' ' 75' ' ' TYR . 0.9 OUTLIER -63.14 139.76 58.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.405 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.6 mp -100.81 145.12 11.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 78' ' ' PHE . . . . . 0.604 ' CG ' ' CE2' ' A' ' 87' ' ' TYR . 5.5 m-30 -102.87 113.74 27.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 110.976 -179.929 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 79' ' ' LYS . . . . . 0.482 ' O ' HG21 ' A' ' 51' ' ' ILE . 3.6 mmtp -61.47 -174.74 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.266 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 3.2 p-10 -90.9 -34.66 15.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 109.327 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -89.94 53.63 2.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.411 1.069 . . . . 0.0 109.559 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 1.046 HG11 ' CE2' ' A' ' 87' ' ' TYR . 76.8 t -128.59 114.31 33.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 109.282 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 83.8 p -81.67 146.79 29.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.98 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 84' ' ' LEU . . . . . 0.608 HD22 ' H ' ' A' ' 84' ' ' LEU . 2.7 mm? -54.32 -24.5 19.45 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.541 1.151 . . . . 0.0 109.283 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -77.94 -15.02 81.7 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.497 1.123 . . . . 0.0 110.98 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 92.1 m-20 -77.55 -56.76 4.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 0.765 . . . . 0.0 109.266 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 87' ' ' TYR . . . . . 1.046 ' CE2' HG11 ' A' ' 82' ' ' VAL . 4.9 m-85 -81.19 -6.16 58.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 111.024 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 67.47 24.05 8.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 0.0 110.311 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.461 HD12 ' CD1' ' A' ' 84' ' ' LEU . 57.3 mt -49.34 130.44 7.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.485 1.116 . . . . 0.0 109.254 -179.935 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . 0.421 ' CE1' ' O ' ' A' ' 91' ' ' ASP . 0.0 OUTLIER -93.33 164.03 13.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.63 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 91' ' ' ASP . . . . . 0.421 ' O ' ' CE1' ' A' ' 90' ' ' HIS . 2.7 t0 -70.94 92.31 0.91 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.285 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 92' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 124.0 39.99 0.47 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.495 1.122 . . . . 0.0 110.976 179.942 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 93' ' ' MET . . . . . 0.443 ' CB ' HG23 ' A' ' 89' ' ' ILE . 8.1 tpp -87.64 141.69 28.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 0.775 . . . . 0.0 110.982 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 12.1 m-80 -106.98 107.0 17.8 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 95' ' ' LEU . . . . . 0.631 HD23 ' CD ' ' A' ' 73' ' ' LYS . 1.1 mt -112.33 148.54 34.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . 0.51 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 3.9 mm-40 -70.55 110.49 5.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.293 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 97' ' ' LEU . . . . . 0.711 HD12 ' N ' ' A' ' 98' ' ' TYR . 1.4 tp -88.33 123.49 32.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 98' ' ' TYR . . . . . 0.711 ' N ' HD12 ' A' ' 97' ' ' LEU . 25.1 m-85 -132.02 146.27 51.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 110.933 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 99' ' ' TYR . . . . . 0.516 ' CE1' HD11 ' A' ' 97' ' ' LEU . 41.4 m-85 -110.66 132.32 54.29 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 111.022 179.932 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 37.3 mm-40 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.272 -179.965 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 3.8 m -81.81 155.12 25.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 110.418 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' MET . . . . . 0.428 ' CE ' ' N ' ' A' ' 45' ' ' CYS . 0.0 OUTLIER -95.98 134.32 39.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 111.015 -179.973 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 8.1 pt -142.45 139.27 29.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.135 . . . . 0.0 109.313 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -98.28 124.07 42.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 110.28 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.517 HG21 HD21 ' A' ' 54' ' ' LEU . 17.1 m -96.07 167.83 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.28 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.651 HG22 ' HG2' ' A' ' 42' ' ' ARG . 91.3 t -132.53 114.31 22.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.541 1.151 . . . . 0.0 109.298 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 2.2 m -92.12 101.38 13.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 108.3 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 4.6 m-80 -74.15 99.03 3.27 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.471 1.107 . . . . 0.0 109.351 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . 0.738 ' HB3' HD12 ' A' ' 97' ' ' LEU . 6.1 p30 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.265 -179.937 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.5 mtmp? . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 72.0 t -119.15 101.47 11.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.128 . . . . 0.0 109.302 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.651 ' HG2' HG22 ' A' ' 32' ' ' VAL . 12.1 mtt-85 -90.43 134.74 34.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 73.4 t -135.36 142.73 38.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.122 . . . . 0.0 109.303 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . 0.409 ' HD2' ' HE1' ' A' ' 28' ' ' MET . 0.0 OUTLIER -100.28 125.77 46.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.354 179.953 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . 0.907 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.5 p -144.68 173.22 12.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 0.0 108.256 -179.927 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . 0.424 ' ND2' ' HG2' ' A' ' 28' ' ' MET . 30.7 m120 -106.83 158.88 16.66 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 1.104 . . . . 0.0 109.268 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 29.9 p -68.06 -20.77 65.0 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.561 1.163 . . . . 0.0 110.422 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -68.94 -27.48 65.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' ASP . . . . . 0.783 ' O ' HD12 ' A' ' 84' ' ' LEU . 0.3 OUTLIER -87.13 134.05 33.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.334 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 51' ' ' ILE . 33.3 p -86.81 162.25 17.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.449 1.093 . . . . 0.0 110.425 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' ILE . . . . . 0.401 ' C ' ' O ' ' A' ' 50' ' ' THR . 45.0 mm -40.38 -48.17 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.275 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -49.2 -55.28 12.67 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.51 1.131 . . . . 0.0 110.987 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 39.3 m-20 -61.03 -33.57 73.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 0.753 . . . . 0.0 109.347 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' LEU . . . . . 0.907 HD13 ' SG ' ' A' ' 45' ' ' CYS . 38.0 tp -67.95 -53.95 22.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.355 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.483 ' HA ' HD12 ' A' ' 58' ' ' ILE . 61.6 mttt -45.56 -36.15 4.45 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.305 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 6.3 mttt -59.54 -51.96 67.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.504 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 32.7 mt -55.18 -53.32 57.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.147 . . . . 0.0 109.274 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.483 HD12 ' HA ' ' A' ' 55' ' ' LYS . 14.4 mt -48.08 -59.41 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 109.291 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . 0.807 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -53.78 -29.01 38.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.504 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -76.95 -38.33 53.51 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.131 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 61' ' ' GLN . . . . . 0.426 ' N ' ' O ' ' A' ' 57' ' ' LEU . 1.1 mm100 -72.1 -48.68 42.18 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.286 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 36.6 p -76.7 -42.12 42.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.399 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 114.73 -5.96 22.48 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.478 1.112 . . . . 0.0 110.948 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 64' ' ' THR . . . . . 0.546 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 20.4 p -71.49 -166.69 0.2 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 0.743 . . . . 0.0 110.402 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -105.23 136.46 44.71 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.157 . . . . 0.0 110.319 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 21.4 p-90 -58.72 -21.78 55.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 107.994 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 30.9 p30 -96.73 20.22 11.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.152 . . . . 0.0 109.317 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 1.3 mtmt -139.34 28.99 2.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.572 1.17 . . . . 0.0 109.294 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . 0.807 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 52.4 mt -132.99 119.32 36.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 0.0 109.3 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 70' ' ' VAL . . . . . 0.468 HG11 ' CE ' ' A' ' 72' ' ' LYS . 15.0 t -114.47 123.81 70.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.35 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.434 HD23 ' HA ' ' A' ' 71' ' ' LEU . 21.5 mt -106.57 114.38 28.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.115 . . . . 0.0 109.285 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.468 ' CE ' HG11 ' A' ' 70' ' ' VAL . 79.6 mttt -114.62 159.64 20.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.51 ' HD3' HD23 ' A' ' 95' ' ' LEU . 14.5 tptm -132.17 94.86 3.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 0.0 109.306 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER 70.65 -71.6 0.13 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 108.037 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -136.94 -44.56 0.57 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 110.989 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.8 m -65.06 147.31 53.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.403 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.4 mp -104.49 139.81 24.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.551 1.157 . . . . 0.0 109.292 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 6.2 m-30 -89.82 116.68 28.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 111.003 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 13.4 mmtt -66.62 172.1 4.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 12.0 p-10 -96.68 4.25 51.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 2.6 p-80 -117.87 26.38 9.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.582 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.898 HG11 ' CE2' ' A' ' 87' ' ' TYR . 47.9 t -121.6 130.27 74.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.508 1.13 . . . . 0.0 109.252 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.404 ' OG ' ' OD2' ' A' ' 86' ' ' ASP . 30.2 p -82.23 146.8 29.31 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.46 1.1 . . . . 0.0 110.041 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 84' ' ' LEU . . . . . 0.814 HD23 HD13 ' A' ' 89' ' ' ILE . 1.2 mp -59.81 -26.85 66.09 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 109.271 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -73.49 -24.83 74.08 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.482 1.114 . . . . 0.0 110.972 -179.928 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 86' ' ' ASP . . . . . 0.404 ' OD2' ' OG ' ' A' ' 83' ' ' SER . 59.7 m-20 -69.99 -52.62 22.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 0.75 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 87' ' ' TYR . . . . . 0.898 ' CE2' HG11 ' A' ' 82' ' ' VAL . 5.0 m-85 -74.54 -1.13 20.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 65.18 21.56 12.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.273 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.814 HD13 HD23 ' A' ' 84' ' ' LEU . 84.2 mt -43.25 133.93 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 69.8 m-70 -104.0 161.23 14.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.595 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -72.68 109.43 6.3 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 110.94 -7.53 29.37 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.545 1.153 . . . . 0.0 110.96 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 93' ' ' MET . . . . . 0.989 ' SD ' HD21 ' A' ' 95' ' ' LEU . 2.0 ttt -50.03 128.24 18.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 0.754 . . . . 0.0 110.998 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 3.6 m-80 -91.47 132.44 36.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 95' ' ' LEU . . . . . 0.989 HD21 ' SD ' ' A' ' 93' ' ' MET . 0.5 OUTLIER -133.81 150.63 51.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.255 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . 0.478 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 65.2 mm-40 -68.86 112.15 5.36 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 110.314 179.925 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 97' ' ' LEU . . . . . 0.738 HD12 ' HB3' ' A' ' 35' ' ' ASP . 1.7 tm? -93.3 140.17 29.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.25 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 98' ' ' TYR . . . . . 0.734 ' H ' HD22 ' A' ' 97' ' ' LEU . 25.9 m-85 -150.33 163.16 39.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.562 1.164 . . . . 0.0 111.035 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 99' ' ' TYR . . . . . 0.433 ' CZ ' HD11 ' A' ' 97' ' ' LEU . 28.5 m-85 -126.49 143.75 51.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.171 . . . . 0.0 111.014 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 27.7 mm-40 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 110.284 -179.981 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . 0.4 ' O ' HG23 ' A' ' 47' ' ' THR . 2.1 m -95.54 152.68 18.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 110.459 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' MET . . . . . 0.468 ' CE ' ' HB3' ' A' ' 44' ' ' LYS . 0.0 OUTLIER -89.43 133.99 34.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 110.981 -179.94 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . 0.465 ' CB ' ' HB3' ' A' ' 91' ' ' ASP . 2.9 pt -151.61 137.07 11.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.344 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -94.6 135.05 36.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.133 . . . . 0.0 110.327 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 11.5 m -106.07 157.6 6.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 89.0 t -118.7 139.72 45.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.824 ' SG ' HD11 ' A' ' 71' ' ' LEU . 2.2 m -125.66 119.48 28.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 108.299 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 35.1 m-80 -95.97 107.55 19.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.284 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.6 mttp . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 69.6 t -96.37 100.43 10.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.455 1.097 . . . . 0.0 109.255 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.96 125.83 35.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.262 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 70.6 t -129.22 139.54 51.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . 0.468 ' HB3' ' CE ' ' A' ' 28' ' ' MET . 26.3 mttt -89.5 133.13 34.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.327 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . 0.465 ' SG ' HD23 ' A' ' 54' ' ' LEU . 1.2 p -152.47 170.68 19.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 108.285 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 33.4 m120 -112.39 156.18 22.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.544 1.153 . . . . 0.0 109.314 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . 0.4 HG23 ' O ' ' A' ' 27' ' ' THR . 20.2 p -69.26 -19.24 63.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 110.421 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 3.3 t0 -69.82 -27.46 64.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 109.331 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 25.9 m-20 -81.53 161.24 23.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.28 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 33.8 p -110.5 160.35 16.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.388 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' ILE . . . . . 0.552 HG22 ' HD2' ' A' ' 55' ' ' LYS . 22.4 mm -40.06 -42.07 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.441 1.088 . . . . 0.0 109.278 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -54.12 -68.25 1.75 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.546 1.154 . . . . 0.0 111.005 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -51.24 -34.5 32.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 0.782 . . . . 0.0 109.324 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' LEU . . . . . 0.871 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.7 OUTLIER -65.64 -66.87 0.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.092 . . . . 0.0 109.288 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.871 ' N ' HD13 ' A' ' 54' ' ' LEU . 69.2 mttt -37.76 -44.4 0.73 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.585 1.178 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 10.2 mttt -50.23 -54.62 19.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.289 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.538 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 20.8 mt -50.05 -59.44 3.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 0.0 109.329 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.563 ' CD1' HD11 ' A' ' 54' ' ' LEU . 47.9 mt -46.48 -59.97 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.402 1.064 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . 0.791 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -53.81 -26.72 25.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.538 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -79.48 -35.08 40.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 61' ' ' GLN . . . . . 0.412 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.5 OUTLIER -78.41 -47.18 18.12 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.511 1.132 . . . . 0.0 110.305 179.974 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 16.5 p -75.94 -28.84 58.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.396 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 101.28 -7.65 56.66 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.489 1.118 . . . . 0.0 110.97 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 64' ' ' THR . . . . . 0.674 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 6.5 p -72.52 -176.75 2.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 0.773 . . . . 0.0 110.426 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.69 143.02 28.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.125 . . . . 0.0 110.261 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 23.9 p-90 -65.83 -20.72 66.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 107.969 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . 0.415 ' OD1' ' C ' ' A' ' 67' ' ' ASN . 46.9 p30 -93.63 13.85 20.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 8.0 mtmm -134.05 33.0 3.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . 0.791 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 90.2 mt -133.41 116.91 26.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 109.354 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.5 t -117.24 117.93 56.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 109.304 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.824 HD11 ' SG ' ' A' ' 33' ' ' CYS . 3.6 mm? -99.05 114.57 27.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.103 . . . . 0.0 109.281 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.6 mtpt -120.83 147.58 45.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.309 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.982 ' HD3' HD23 ' A' ' 95' ' ' LEU . 4.7 tptt -122.38 95.39 4.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.338 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 29.2 m95 66.71 -75.7 0.05 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 108.009 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . 0.459 ' N ' ' O ' ' A' ' 73' ' ' LYS . 8.6 t80 -132.63 -43.26 0.92 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 110.951 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.7 m -63.01 144.01 57.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 110.442 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.5 mp -105.19 152.12 7.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.284 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 5.3 m-30 -104.27 121.28 43.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 110.991 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.28 176.07 2.41 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.512 1.132 . . . . 0.0 109.331 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -95.81 -23.94 16.7 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.3 p-80 -101.28 36.52 1.98 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.594 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.6 HG11 ' CE2' ' A' ' 87' ' ' TYR . 57.4 t -127.84 108.99 18.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 82.9 p -67.75 159.81 29.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.155 . . . . 0.0 110.023 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 84' ' ' LEU . . . . . 0.612 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -68.46 -29.23 67.82 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.481 1.113 . . . . 0.0 109.322 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -69.71 -10.06 63.38 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.473 1.108 . . . . 0.0 110.981 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 37.4 m-20 -92.89 -31.19 15.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 0.793 . . . . 0.0 109.303 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 87' ' ' TYR . . . . . 0.6 ' CE2' HG11 ' A' ' 82' ' ' VAL . 2.3 m-85 -91.81 -8.37 46.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 110.984 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER 63.52 36.58 11.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.57 1.169 . . . . 0.0 110.265 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.612 HD12 HD12 ' A' ' 84' ' ' LEU . 51.4 mt -63.59 148.99 11.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 62.1 m-70 -113.1 135.78 53.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 109.565 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 91' ' ' ASP . . . . . 0.465 ' HB3' ' CB ' ' A' ' 29' ' ' ILE . 0.4 OUTLIER -54.09 105.82 0.16 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.243 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 114.87 19.45 6.02 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.45 1.094 . . . . 0.0 110.957 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 93' ' ' MET . . . . . 0.512 ' SD ' HD21 ' A' ' 95' ' ' LEU . 3.4 ttt -77.06 143.99 38.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 0.766 . . . . 0.0 110.995 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 8.1 m-80 -102.32 122.87 45.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 95' ' ' LEU . . . . . 0.982 HD23 ' HD3' ' A' ' 73' ' ' LYS . 1.0 OUTLIER -126.66 160.52 30.51 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.133 . . . . 0.0 109.243 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 1.2 mp0 -83.65 116.85 22.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.494 1.121 . . . . 0.0 110.329 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 97' ' ' LEU . . . . . 0.765 HD22 ' HB3' ' A' ' 33' ' ' CYS . 8.8 tp -94.36 126.71 39.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 98' ' ' TYR . . . . . . . . . . . . . 21.2 m-85 -135.7 141.11 44.88 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.438 1.086 . . . . 0.0 111.017 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 37.7 m-85 -103.85 136.49 43.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.112 . . . . 0.0 110.973 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 18.3 mm-40 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 110.291 179.978 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -93.69 153.55 18.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.383 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -97.08 129.54 44.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 110.998 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 4.7 pt -143.55 144.06 23.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -104.38 129.62 52.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 110.288 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 35.8 m -100.2 175.12 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 94.7 t -132.95 116.82 27.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 109.282 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.644 ' HB3' HD22 ' A' ' 97' ' ' LEU . 1.8 m -95.99 107.88 20.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 108.307 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.7 m-80 -77.47 99.93 5.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . 0.568 ' HB3' HD23 ' A' ' 97' ' ' LEU . 1.6 p30 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.315 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 29.4 t -130.14 125.87 60.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 23.1 mtt180 -103.76 134.6 46.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 110.301 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . 0.418 HG11 ' HB3' ' A' ' 57' ' ' LEU . 57.1 t -133.8 138.34 50.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 109.314 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.19 132.84 34.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.325 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.3 p -152.52 172.94 15.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 108.315 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 15.4 m-80 -122.84 163.33 20.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.11 . . . . 0.0 109.281 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 18.1 p -73.54 -21.49 60.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 110.427 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -70.81 -26.89 63.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 0.0 109.309 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 21.2 m-20 -82.29 159.42 23.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 21.0 p -108.81 161.96 14.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.112 . . . . 0.0 110.406 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' ILE . . . . . 0.507 HG22 ' HD2' ' A' ' 55' ' ' LYS . 19.8 mm -44.66 -34.68 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -58.26 -55.72 29.12 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.513 1.133 . . . . 0.0 110.972 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -63.95 -29.31 70.48 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.53 0.782 . . . . 0.0 109.311 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' LEU . . . . . 0.493 HD23 HD13 ' A' ' 51' ' ' ILE . 24.3 tp -69.47 -58.49 3.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 109.269 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.507 ' HD2' HG22 ' A' ' 51' ' ' ILE . 52.6 mttt -43.59 -50.69 7.25 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.103 . . . . 0.0 109.303 -179.94 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 4.4 mttm -47.97 -58.46 4.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 179.943 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.551 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 13.3 mt -42.69 -63.57 0.76 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 5.5 mt -42.01 -64.31 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.132 . . . . 0.0 109.302 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . 0.795 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -49.63 -33.36 15.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.118 . . . . 0.0 109.365 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.551 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -72.69 -35.46 67.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 61' ' ' GLN . . . . . 0.434 ' N ' ' O ' ' A' ' 57' ' ' LEU . 1.7 mm100 -77.37 -53.4 7.72 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.493 1.121 . . . . 0.0 110.323 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 48.4 p -71.63 -39.84 70.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.389 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 63' ' ' GLY . . . . . 0.432 ' N ' ' O ' ' A' ' 59' ' ' ALA . . . 110.02 -1.47 30.03 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.513 1.133 . . . . 0.0 110.995 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 64' ' ' THR . . . . . 0.639 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 18.4 p -75.11 -167.04 0.55 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 0.784 . . . . 0.0 110.41 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 1.1 mpp_? -105.88 133.75 50.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 110.31 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 66' ' ' TRP . . . . . 0.4 ' HA ' HD12 ' A' ' 69' ' ' ILE . 15.1 p-90 -58.48 -23.23 57.33 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 7.8 p30 -88.6 3.15 51.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.158 . . . . 0.0 109.279 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 3.2 mmmt -126.45 35.74 4.6 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . 0.795 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 64.3 mt -136.9 120.97 23.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.269 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 70' ' ' VAL . . . . . 0.624 HG11 ' HE3' ' A' ' 72' ' ' LYS . 3.2 t -118.4 125.29 74.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.315 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.609 HD11 ' SG ' ' A' ' 33' ' ' CYS . 3.9 mm? -103.32 114.8 29.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.624 ' HE3' HG11 ' A' ' 70' ' ' VAL . 51.6 mttt -121.43 147.37 45.82 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.565 1.165 . . . . 0.0 109.308 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.532 ' HD3' HD23 ' A' ' 95' ' ' LEU . 8.0 tptt -123.74 97.9 5.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 21.8 m95 64.68 -83.16 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . 0.495 ' CD1' ' N ' ' A' ' 76' ' ' THR . 46.0 p90 -124.12 -40.31 2.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 111.029 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . 0.495 ' N ' ' CD1' ' A' ' 75' ' ' TYR . 1.2 m -63.22 154.27 31.92 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 110.425 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.7 mp -118.26 144.43 26.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 78' ' ' PHE . . . . . 0.427 ' CD1' ' CE2' ' A' ' 87' ' ' TYR . 8.0 m-30 -99.88 130.29 46.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 110.994 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 30.0 mmtt -70.82 175.81 4.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.085 . . . . 0.0 109.315 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -97.54 1.42 48.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.5 p-80 -132.33 43.83 2.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.592 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.558 HG11 ' CE2' ' A' ' 87' ' ' TYR . 16.9 t -127.7 127.51 68.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 60.2 p -76.86 151.27 35.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.963 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 84' ' ' LEU . . . . . 0.679 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -61.89 -31.28 71.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.255 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -67.73 -14.36 65.03 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.49 1.119 . . . . 0.0 111.053 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 79.0 m-20 -78.27 -42.6 30.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 0.754 . . . . 0.0 109.291 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 87' ' ' TYR . . . . . 0.558 ' CE2' HG11 ' A' ' 82' ' ' VAL . 11.0 m-85 -89.2 7.44 35.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 111.016 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 26.5 mt-10 53.6 36.25 23.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 110.259 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.679 HD12 HD12 ' A' ' 84' ' ' LEU . 96.8 mt -61.01 152.7 5.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.154 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 32.0 m-70 -111.76 -177.61 3.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 109.613 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -93.95 101.23 13.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 116.22 12.74 8.81 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.508 1.13 . . . . 0.0 111.016 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 93' ' ' MET . . . . . 0.584 ' SD ' HD21 ' A' ' 95' ' ' LEU . 3.6 ttt -62.13 151.93 34.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 0.768 . . . . 0.0 111.027 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 94' ' ' ASN . . . . . 0.418 ' N ' ' HG2' ' A' ' 93' ' ' MET . 6.7 m-80 -111.54 122.35 47.6 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 95' ' ' LEU . . . . . 0.584 HD21 ' SD ' ' A' ' 93' ' ' MET . 0.9 OUTLIER -122.87 170.02 10.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.268 179.988 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . 0.403 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 4.9 mm-40 -97.92 112.3 24.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 110.348 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 97' ' ' LEU . . . . . 0.644 HD22 ' HB3' ' A' ' 33' ' ' CYS . 3.9 tp -89.52 129.1 36.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.277 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 98' ' ' TYR . . . . . 0.48 ' N ' HD12 ' A' ' 97' ' ' LEU . 20.4 m-85 -138.42 147.97 43.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.084 . . . . 0.0 110.996 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 50.1 m-85 -110.06 136.98 48.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.138 . . . . 0.0 110.981 -179.942 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 14.3 mm100 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.298 179.978 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -72.72 153.36 41.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.419 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' MET . . . . . 0.415 ' HB2' ' HE3' ' A' ' 28' ' ' MET . 1.4 ttm -105.99 130.32 53.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 110.992 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 20.7 pt -139.07 146.38 26.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.404 ' O ' ' N ' ' A' ' 92' ' ' GLY . 2.3 tt0 -99.06 127.92 45.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.301 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 15.7 m -100.57 161.72 3.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 60.0 t -127.21 128.35 70.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.477 1.111 . . . . 0.0 109.264 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 33.4 m -116.36 134.61 54.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 108.265 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 41.3 m-80 -110.04 99.92 8.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 3.7 p30 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 -179.974 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 30.0 mtmt . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 55.5 t -104.02 98.14 6.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -87.27 115.35 24.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.291 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 70.4 t -117.9 141.0 38.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.335 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.3 133.14 35.67 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . 0.477 ' SG ' HD23 ' A' ' 54' ' ' LEU . 1.5 p -152.24 173.08 15.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 108.243 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 17.4 m120 -115.48 159.98 20.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 36.7 p -67.2 -23.78 65.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.152 . . . . 0.0 110.377 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 6.9 t0 -69.04 -27.43 65.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 109.31 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -80.8 130.05 34.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.152 . . . . 0.0 109.295 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 8.5 p -79.51 171.63 14.9 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.108 . . . . 0.0 110.39 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' ILE . . . . . 0.469 HD13 ' HA ' ' A' ' 51' ' ' ILE . 7.7 mm -52.8 -41.7 40.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -57.05 -58.9 12.21 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.464 1.103 . . . . 0.0 111.022 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -54.99 -36.12 65.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 0.772 . . . . 0.0 109.27 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' LEU . . . . . 0.832 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -64.31 -67.9 0.4 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 -179.962 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.832 ' N ' HD13 ' A' ' 54' ' ' LEU . 60.1 mttt -38.06 -45.1 0.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.293 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 5.8 mttt -49.39 -53.91 20.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.326 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.55 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 22.1 mt -49.54 -60.56 2.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.438 ' CD1' HD11 ' A' ' 54' ' ' LEU . 35.2 mt -43.09 -63.18 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . 0.892 ' HB1' ' O ' ' A' ' 64' ' ' THR . . . -52.08 -31.52 30.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.55 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -72.93 -35.11 66.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 61' ' ' GLN . . . . . 0.436 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.3 OUTLIER -77.52 -74.39 0.26 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 110.292 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 62' ' ' THR . . . . . 0.435 HG23 ' H ' ' A' ' 62' ' ' THR . 53.0 p -51.18 -37.04 44.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 110.423 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 113.35 -8.23 24.64 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.458 1.099 . . . . 0.0 111.008 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 64' ' ' THR . . . . . 0.892 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 1.6 p -68.03 -179.91 1.34 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 0.749 . . . . 0.0 110.461 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.24 139.07 39.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 110.319 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 7.0 p-90 -61.52 -23.87 66.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 108.029 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 13.6 p30 -82.85 -15.04 53.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 9.5 mmtt -111.77 35.78 3.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 0.0 109.304 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . 0.838 HD12 ' HB2' ' A' ' 59' ' ' ALA . 80.1 mt -137.32 126.82 36.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.8 t -126.75 123.24 62.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.514 1.134 . . . . 0.0 109.264 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 34.1 mt -101.24 114.8 29.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 1.1 mtpm? -123.78 150.85 43.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.27 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 75' ' ' TYR . 3.7 tptt -124.78 97.59 5.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.118 . . . . 0.0 109.305 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 20.8 m95 66.49 -76.82 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.135 . . . . 0.0 107.991 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . 0.451 ' N ' ' O ' ' A' ' 73' ' ' LYS . 24.5 t80 -131.72 -43.61 1.0 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 110.944 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 3.0 m -63.44 149.14 46.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 110.442 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.9 mp -108.22 149.7 11.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.456 1.097 . . . . 0.0 109.265 -179.922 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 5.9 m-30 -93.73 125.05 38.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 111.007 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 10.6 mmtt -76.65 179.79 5.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.264 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -97.56 -38.98 9.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 15.7 p-80 -71.29 -8.71 55.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.626 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.5 HG13 ' CB ' ' A' ' 86' ' ' ASP . 85.3 t -101.97 107.31 21.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 77.5 p -84.09 -171.84 3.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 0.0 110.044 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 84' ' ' LEU . . . . . 0.838 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -72.23 -30.08 64.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 109.334 179.935 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -63.61 -16.69 59.15 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.512 1.132 . . . . 0.0 111.009 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 86' ' ' ASP . . . . . 0.5 ' CB ' HG13 ' A' ' 82' ' ' VAL . 1.9 m-20 -90.31 -40.48 12.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.447 0.733 . . . . 0.0 109.279 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 87' ' ' TYR . . . . . . . . . . . . . 10.2 m-85 -90.31 -2.74 58.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 110.978 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . 0.457 ' N ' ' O ' ' A' ' 84' ' ' LEU . 3.1 mt-10 46.58 34.31 2.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.137 . . . . 0.0 110.294 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.838 HD12 HD12 ' A' ' 84' ' ' LEU . 46.6 mt -44.27 146.68 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.135 . . . . 0.0 109.306 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 46.0 m-70 -98.82 146.98 25.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.602 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 3.0 t0 -62.09 91.66 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 92' ' ' GLY . . . . . 0.404 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 119.92 37.17 0.78 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.496 1.123 . . . . 0.0 111.02 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 93' ' ' MET . . . . . 0.679 ' SD ' HD21 ' A' ' 95' ' ' LEU . 4.0 ttt -89.3 130.31 35.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.554 0.796 . . . . 0.0 110.984 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 4.7 m-80 -89.55 127.46 35.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 95' ' ' LEU . . . . . 0.679 HD21 ' SD ' ' A' ' 93' ' ' MET . 2.0 mt -126.86 166.65 17.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.535 1.147 . . . . 0.0 109.267 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . 0.544 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 46.8 mt-10 -91.3 109.74 21.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 110.307 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 97' ' ' LEU . . . . . 0.474 HD12 ' N ' ' A' ' 98' ' ' TYR . 6.5 tp -93.12 126.04 38.02 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 1.099 . . . . 0.0 109.322 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 98' ' ' TYR . . . . . 0.544 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 25.3 m-85 -135.6 153.78 51.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 110.974 -179.93 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 47.5 m-85 -111.36 136.98 49.71 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 110.984 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 14.1 mm-40 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.307 -179.995 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 11.0 m -94.02 157.52 16.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 110.373 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -101.57 132.06 47.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . 0.589 HD12 HG22 ' A' ' 89' ' ' ILE . 10.7 pt -136.76 146.51 28.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.442 ' O ' ' N ' ' A' ' 92' ' ' GLY . 2.4 tt0 -108.31 127.31 53.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 110.301 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 15.2 m -100.15 166.73 2.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.128 . . . . 0.0 109.321 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 89.0 t -126.68 99.18 5.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.729 ' HB3' HD22 ' A' ' 97' ' ' LEU . 98.2 m -79.55 106.61 11.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.44 1.088 . . . . 0.0 108.361 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 11.8 m-80 -78.13 102.01 7.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 16.3 p30 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.285 179.998 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.5 mtmp? . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 39.3 t -130.52 117.12 38.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.279 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 52.0 mtm180 -99.59 123.4 43.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.295 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 56.3 t -125.56 141.37 45.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.267 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 17.9 mttt -83.9 138.33 33.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -152.74 170.38 20.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 108.317 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . 0.684 ' O ' HD23 ' A' ' 84' ' ' LEU . 5.0 m-80 -128.13 170.7 12.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 41.4 p -77.38 -21.72 52.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.094 . . . . 0.0 110.386 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -68.76 -19.47 64.32 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' ASP . . . . . 0.445 ' OD1' ' N ' ' A' ' 50' ' ' THR . 0.0 OUTLIER -93.14 168.78 10.88 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' THR . . . . . 0.445 ' N ' ' OD1' ' A' ' 49' ' ' ASP . 9.2 p -123.99 170.86 10.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 110.36 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 30.0 mm -44.46 -44.64 2.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.133 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -55.56 -59.4 10.58 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.518 1.136 . . . . 0.0 110.987 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 17.4 m-20 -55.56 -41.41 73.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 0.785 . . . . 0.0 109.326 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' LEU . . . . . . . . . . . . . 18.2 tp -60.04 -57.69 11.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.258 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.515 ' HA ' HD12 ' A' ' 58' ' ' ILE . 86.1 mttt -46.72 -46.89 20.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.459 ' HG2' ' CB ' ' A' ' 66' ' ' TRP . 54.8 mttt -49.16 -57.67 6.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.334 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.5 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 72.2 mt -48.43 -56.94 6.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 109.258 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.515 HD12 ' HA ' ' A' ' 55' ' ' LYS . 6.1 mt -44.86 -57.2 0.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.269 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . 0.775 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -56.78 -29.9 63.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.541 1.151 . . . . 0.0 109.315 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.5 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -74.67 -40.88 61.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -72.16 -55.22 7.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.265 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 29.3 p -65.71 -54.05 32.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 110.353 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 126.81 -12.48 6.9 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.484 1.115 . . . . 0.0 110.992 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 62.7 p -66.06 -154.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 0.778 . . . . 0.0 110.42 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -117.31 142.33 47.22 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 0.0 110.305 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 66' ' ' TRP . . . . . 0.459 ' CB ' ' HG2' ' A' ' 56' ' ' LYS . 19.0 p-90 -62.69 -17.01 59.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.155 . . . . 0.0 107.991 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.1 p-10 -99.23 14.74 28.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.123 . . . . 0.0 109.28 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 6.1 mtmm -136.61 34.42 2.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.268 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . 0.775 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 56.7 mt -134.61 111.79 14.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 109.282 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 70' ' ' VAL . . . . . 0.458 HG12 ' HG3' ' A' ' 72' ' ' LYS . 3.9 t -109.4 117.71 55.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.41 HD23 ' HA ' ' A' ' 71' ' ' LEU . 48.6 mt -99.75 114.87 28.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.322 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.458 ' HG3' HG12 ' A' ' 70' ' ' VAL . 8.1 mttt -120.85 148.69 43.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.153 . . . . 0.0 109.292 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.907 ' HD3' HD23 ' A' ' 95' ' ' LEU . 7.2 tptt -121.66 98.15 5.83 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.555 1.159 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 32.3 m95 65.44 -78.87 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.015 -1.105 . . . . 0.0 108.015 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . 0.449 ' N ' ' O ' ' A' ' 73' ' ' LYS . 2.0 t80 -147.16 35.29 0.9 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 111.007 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 49.0 m -122.97 154.34 38.54 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.102 . . . . 0.0 110.367 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.7 mp -115.55 124.73 72.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.283 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 6.0 m-30 -94.97 126.63 40.44 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 110.986 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 7.7 mmtp -79.59 -179.77 7.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 0.0 109.339 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -97.84 -22.85 16.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . 0.942 ' CD2' HG23 ' A' ' 82' ' ' VAL . 0.1 OUTLIER -77.92 -17.79 56.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.48 1.112 . . . . 0.0 109.576 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.942 HG23 ' CD2' ' A' ' 81' ' ' HIS . 39.9 t -88.78 122.14 39.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 109.35 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.4 ' HA ' ' HA ' ' A' ' 50' ' ' THR . 17.2 p -91.82 177.97 6.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 110.043 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 84' ' ' LEU . . . . . 0.92 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -71.95 -35.87 69.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -179.968 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -58.65 -18.65 39.07 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.49 1.119 . . . . 0.0 111.004 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -87.25 -42.44 12.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 0.778 . . . . 0.0 109.274 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 87' ' ' TYR . . . . . 0.563 ' CE2' HG11 ' A' ' 82' ' ' VAL . 4.3 m-85 -86.51 -2.68 58.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.559 1.162 . . . . 0.0 111.009 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . 0.429 ' N ' ' O ' ' A' ' 84' ' ' LEU . 0.2 OUTLIER 49.46 30.09 3.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 110.284 179.977 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.92 HD12 HD12 ' A' ' 84' ' ' LEU . 40.6 mt -40.42 147.26 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 109.302 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 63.1 m-70 -110.62 136.52 49.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.464 1.102 . . . . 0.0 109.613 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 2.1 t0 -53.52 100.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.567 1.167 . . . . 0.0 109.302 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 92' ' ' GLY . . . . . 0.442 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 117.44 32.86 1.4 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.535 1.147 . . . . 0.0 111.016 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 93' ' ' MET . . . . . 0.853 ' SD ' HD21 ' A' ' 95' ' ' LEU . 5.2 ttm -85.97 127.64 34.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 0.744 . . . . 0.0 110.991 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 5.8 m-80 -87.53 118.26 26.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.444 1.09 . . . . 0.0 109.283 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 95' ' ' LEU . . . . . 0.907 HD23 ' HD3' ' A' ' 73' ' ' LYS . 0.6 OUTLIER -124.17 152.38 42.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 5.9 mt-10 -81.08 114.15 19.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.307 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 97' ' ' LEU . . . . . 0.729 HD22 ' HB3' ' A' ' 33' ' ' CYS . 4.8 tp -90.14 125.21 35.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 98' ' ' TYR . . . . . 0.649 ' N ' HD12 ' A' ' 97' ' ' LEU . 13.7 m-85 -131.28 147.55 52.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 111.009 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 54.1 m-85 -111.72 135.49 52.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.566 1.166 . . . . 0.0 110.966 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 18.6 mm-40 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.113 . . . . 0.0 110.326 -179.995 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 3.6 m -89.43 156.56 18.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.155 . . . . 0.0 110.397 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 1.2 ttm -103.01 138.38 39.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 110.983 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 11.7 pt -146.25 147.55 18.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 109.329 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -100.39 127.54 46.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.324 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 11.9 m -102.56 158.54 4.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 109.281 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.606 HG22 ' HG2' ' A' ' 42' ' ' ARG . 97.7 t -125.34 118.12 51.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.551 1.157 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.737 ' SG ' HD11 ' A' ' 71' ' ' LEU . 2.0 m -105.0 111.79 24.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.489 1.118 . . . . 0.0 108.326 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 7.8 m-80 -83.03 99.96 10.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.105 . . . . 0.0 109.273 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . 0.454 ' HB3' HD23 ' A' ' 97' ' ' LEU . 15.0 p30 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.1 . . . . 0.0 109.291 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 5.8 mtmt . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 90.8 t -128.98 119.4 49.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.32 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.606 ' HG2' HG22 ' A' ' 32' ' ' VAL . 51.7 mtp180 -103.21 121.47 42.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.115 . . . . 0.0 110.306 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . 0.409 HG22 HE21 ' A' ' 61' ' ' GLN . 54.8 t -126.49 137.5 57.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.133 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 16.6 mttt -95.55 132.26 40.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.443 1.09 . . . . 0.0 109.304 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . 0.572 ' SG ' HD23 ' A' ' 54' ' ' LEU . 1.3 p -147.65 173.03 13.13 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 108.295 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 33.0 m120 -112.84 155.2 25.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.333 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 66.4 p -64.03 -24.06 67.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.143 . . . . 0.0 110.368 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -69.62 -27.49 65.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 15.7 m-20 -79.26 133.55 36.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 0.0 109.284 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 32.8 p -82.98 163.81 20.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 110.413 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' ILE . . . . . 0.492 HD13 ' HA ' ' A' ' 51' ' ' ILE . 6.1 mm -46.73 -41.35 5.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -56.25 -59.96 9.78 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.51 1.131 . . . . 0.0 110.981 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 8.2 m-20 -55.27 -34.18 63.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 0.76 . . . . 0.0 109.262 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' LEU . . . . . 0.833 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -65.18 -67.75 0.41 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.833 ' N ' HD13 ' A' ' 54' ' ' LEU . 67.9 mttt -38.23 -45.94 1.02 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 109.34 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 45.7 mttt -47.95 -52.91 17.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.122 . . . . 0.0 109.328 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.541 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 12.0 mt -51.95 -61.02 2.52 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 109.257 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.479 ' CD1' HD11 ' A' ' 54' ' ' LEU . 68.2 mt -45.43 -62.84 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 109.314 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . 0.682 ' HB2' HD12 ' A' ' 69' ' ' ILE . . . -47.0 -32.52 3.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.541 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -76.18 -42.64 45.79 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 61' ' ' GLN . . . . . 0.416 ' N ' ' O ' ' A' ' 57' ' ' LEU . 2.2 mm100 -67.0 -38.57 86.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 110.286 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 19.9 p -79.5 -65.18 1.03 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.131 . . . . 0.0 110.429 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 138.03 -13.08 3.6 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.463 1.102 . . . . 0.0 110.997 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 64' ' ' THR . . . . . 0.419 HG23 ' H ' ' A' ' 64' ' ' THR . 13.9 p -71.23 -141.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 0.77 . . . . 0.0 110.377 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 65' ' ' ARG . . . . . 0.406 ' HB3' ' ND2' ' A' ' 67' ' ' ASN . 3.6 mpp_? -132.05 146.98 52.41 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.512 1.132 . . . . 0.0 110.29 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 21.4 p-90 -64.02 -22.52 66.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 107.998 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . 0.406 ' ND2' ' HB3' ' A' ' 65' ' ' ARG . 11.6 p30 -85.31 -4.45 59.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.328 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -117.83 35.43 4.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 109.308 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . 0.682 HD12 ' HB2' ' A' ' 59' ' ' ALA . 91.6 mt -138.09 122.64 22.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 109.308 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 70' ' ' VAL . . . . . 0.418 ' N ' ' O ' ' A' ' 98' ' ' TYR . 3.7 t -120.95 124.44 72.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.737 HD11 ' SG ' ' A' ' 33' ' ' CYS . 3.3 mm? -106.55 114.53 28.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 109.305 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 10.1 mtpt -120.87 150.2 41.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.306 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.431 ' O ' ' N ' ' A' ' 75' ' ' TYR . 6.2 tptt -127.42 94.13 3.9 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.093 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 21.9 m95 65.51 -80.47 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . 0.431 ' N ' ' O ' ' A' ' 73' ' ' LYS . 38.9 t80 -125.55 -42.63 1.94 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 110.996 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 3.7 m -63.65 154.06 34.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 110.37 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.0 mt -118.03 128.47 75.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.122 . . . . 0.0 109.316 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 7.0 m-30 -75.2 110.95 9.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.979 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 21.1 mmtm -66.45 -179.39 0.81 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 109.285 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -97.68 -30.19 12.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 109.35 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 52.2 p-80 -80.09 -10.75 59.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 0.0 109.631 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . . . . . . . . . 41.2 t -101.45 104.0 15.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 12.0 p -75.93 -164.66 0.38 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 110.015 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 84' ' ' LEU . . . . . 0.963 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -81.66 -35.68 29.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -60.64 -16.52 45.36 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.506 1.129 . . . . 0.0 111.02 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 20.2 m-20 -93.19 -28.76 16.09 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 0.786 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 87' ' ' TYR . . . . . . . . . . . . . 2.4 m-85 -97.59 -4.71 37.1 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.555 1.16 . . . . 0.0 111.001 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . 0.432 ' N ' ' O ' ' A' ' 84' ' ' LEU . 44.8 mt-10 54.02 28.07 8.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 110.301 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.963 HD12 HD12 ' A' ' 84' ' ' LEU . 18.8 mt -43.1 153.57 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 109.284 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 35.4 m-70 -109.97 142.91 40.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.609 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 91' ' ' ASP . . . . . 0.403 ' CG ' ' O ' ' A' ' 91' ' ' ASP . 7.5 p-10 -61.81 106.52 0.7 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 114.37 15.18 8.43 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.534 1.147 . . . . 0.0 110.997 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 93' ' ' MET . . . . . 0.809 ' SD ' HD11 ' A' ' 95' ' ' LEU . 3.6 ttt -67.95 155.84 38.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 0.794 . . . . 0.0 111.02 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -126.7 113.92 17.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 95' ' ' LEU . . . . . 0.809 HD11 ' SD ' ' A' ' 93' ' ' MET . 0.0 OUTLIER -108.4 -179.98 4.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 0.0 109.336 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . 0.564 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 5.8 mm-40 -96.61 111.34 23.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.28 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 97' ' ' LEU . . . . . 0.558 HD12 ' N ' ' A' ' 98' ' ' TYR . 7.1 tp -91.62 125.32 36.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 98' ' ' TYR . . . . . 0.564 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 21.9 m-85 -139.7 140.81 36.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 111.021 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 69.9 m-85 -103.62 135.77 44.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 110.995 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 15.9 mm-40 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.135 . . . . 0.0 110.26 -179.974 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . 0.743 ' O ' HG23 ' A' ' 47' ' ' THR . 2.5 m -69.88 153.61 43.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 110.409 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' MET . . . . . 0.474 ' CE ' ' HB2' ' A' ' 44' ' ' LYS . 0.0 OUTLIER -89.17 133.68 34.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 111.042 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 5.2 pt -143.72 136.1 23.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 109.276 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -100.42 128.61 46.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.668 HG21 HD21 ' A' ' 54' ' ' LEU . 7.4 m -98.96 157.21 3.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.444 HG11 ' CD ' ' A' ' 40' ' ' LYS . 80.7 t -125.93 112.49 30.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.319 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.9 ' SG ' HD21 ' A' ' 71' ' ' LEU . 1.8 m -95.3 122.22 37.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 108.274 -179.933 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 32.0 m-80 -105.65 101.26 10.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.582 1.176 . . . . 0.0 109.317 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . 0.491 ' HB3' HD23 ' A' ' 97' ' ' LEU . 2.5 p-10 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.445 1.09 . . . . 0.0 109.339 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . 0.444 ' CD ' HG11 ' A' ' 32' ' ' VAL . 26.5 mtmt . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 75.7 t -126.6 99.37 5.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.5 mtp85 -85.05 125.81 33.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.277 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . 0.413 HG21 ' CG1' ' A' ' 58' ' ' ILE . 77.0 t -127.76 142.44 43.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.345 179.944 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . 0.474 ' HB2' ' CE ' ' A' ' 28' ' ' MET . 0.0 OUTLIER -90.52 131.22 36.38 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.254 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.3 p -152.62 173.13 15.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.098 . . . . 0.0 108.289 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . 0.416 ' ND2' ' HG2' ' A' ' 28' ' ' MET . 7.0 m120 -119.84 168.22 11.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 109.309 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . 0.743 HG23 ' O ' ' A' ' 27' ' ' THR . 43.9 p -78.87 -15.25 58.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 110.388 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -72.85 -27.22 61.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.29 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' ASP . . . . . 0.485 ' O ' HD12 ' A' ' 84' ' ' LEU . 0.0 OUTLIER -82.29 172.59 12.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.287 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' THR . . . . . 0.445 ' N ' ' OD1' ' A' ' 49' ' ' ASP . 25.2 p -125.45 165.44 18.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.441 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' ILE . . . . . 0.69 HG22 ' HD2' ' A' ' 55' ' ' LYS . 42.7 mm -40.02 -42.24 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -56.49 -69.73 1.19 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.477 1.11 . . . . 0.0 111.018 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 73.3 m-20 -50.06 -34.41 21.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 0.755 . . . . 0.0 109.327 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' LEU . . . . . 0.884 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.7 OUTLIER -65.38 -67.06 0.47 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 109.273 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.884 ' N ' HD13 ' A' ' 54' ' ' LEU . 63.0 mttt -37.71 -45.11 0.77 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 8.2 mttt -49.26 -55.36 12.92 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 109.294 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.54 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 15.7 mt -48.53 -65.17 0.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.572 HD12 ' CD1' ' A' ' 54' ' ' LEU . 8.1 mt -44.56 -58.72 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 109.319 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . 0.952 ' HB2' HD12 ' A' ' 69' ' ' ILE . . . -51.98 -30.98 27.28 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.287 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.54 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -75.96 -38.25 57.74 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -73.58 -53.62 10.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 110.291 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 24.6 p -60.9 -54.87 39.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.15 . . . . 0.0 110.414 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 126.67 -8.53 7.31 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.478 1.111 . . . . 0.0 110.997 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 43.6 p -72.96 -145.42 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 0.752 . . . . 0.0 110.415 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -131.01 145.23 51.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 110.302 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 17.5 p-90 -65.02 -16.67 63.7 Favored 'General case' 0 C--N 1.324 -0.503 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 30.6 p30 -97.01 9.29 42.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.45 1.094 . . . . 0.0 109.293 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 2.4 mtmm -134.92 37.61 3.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . 0.952 HD12 ' HB2' ' A' ' 59' ' ' ALA . 98.7 mt -138.38 117.97 14.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 109.258 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 70' ' ' VAL . . . . . 0.538 HG23 ' CD ' ' A' ' 100' ' ' GLN . 6.5 t -112.55 110.63 32.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.9 HD21 ' SG ' ' A' ' 33' ' ' CYS . 27.0 mt -95.98 114.7 26.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.355 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 20.0 mttt -123.56 152.47 41.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.463 ' HB2' ' CE2' ' A' ' 78' ' ' PHE . 1.3 tptp -126.15 100.12 6.18 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 29.7 m95 63.62 -82.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 108.035 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . 0.435 ' N ' ' O ' ' A' ' 73' ' ' LYS . 1.2 t80 -141.38 31.76 1.7 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 110.995 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 1.5 m -121.8 147.68 45.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.444 1.09 . . . . 0.0 110.406 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.5 mt -107.16 122.11 60.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 78' ' ' PHE . . . . . 0.463 ' CE2' ' HB2' ' A' ' 73' ' ' LYS . 8.8 m-85 -84.78 113.73 21.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 110.983 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 79' ' ' LYS . . . . . 0.555 ' HB3' ' CE1' ' A' ' 81' ' ' HIS . 23.0 mmtt -79.97 155.7 27.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -82.07 -24.91 34.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . 0.644 ' CD2' HG23 ' A' ' 82' ' ' VAL . 6.3 p-80 -74.91 -17.15 60.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.601 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.644 HG23 ' CD2' ' A' ' 81' ' ' HIS . 17.9 t -97.29 130.41 45.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.15 . . . . 0.0 109.259 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -80.33 168.26 19.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.984 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 84' ' ' LEU . . . . . 0.535 ' HA ' HD12 ' A' ' 89' ' ' ILE . 2.7 mp -68.24 -42.93 78.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.301 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -60.99 -19.93 57.21 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.484 1.115 . . . . 0.0 111.021 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -81.24 -44.78 17.26 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.514 0.773 . . . . 0.0 109.325 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 87' ' ' TYR . . . . . 0.558 ' CE2' ' CG1' ' A' ' 82' ' ' VAL . 5.4 m-85 -76.09 -3.25 34.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.946 -179.95 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 64.6 44.64 3.85 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 110.249 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.535 HD12 ' HA ' ' A' ' 84' ' ' LEU . 89.5 mt -77.54 126.26 37.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.434 1.084 . . . . 0.0 109.334 179.946 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 64.8 m-70 -102.85 152.21 21.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 109.592 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 4.7 t0 -59.57 111.09 1.28 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 109.33 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 123.65 -22.56 6.89 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.531 1.144 . . . . 0.0 111.039 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 93' ' ' MET . . . . . 0.547 ' HG2' HD11 ' A' ' 95' ' ' LEU . 0.1 OUTLIER -38.29 144.91 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 0.794 . . . . 0.0 111.002 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 94' ' ' ASN . . . . . 0.586 ' C ' HD13 ' A' ' 95' ' ' LEU . 3.6 m-80 -119.58 105.37 11.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.27 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 95' ' ' LEU . . . . . 0.862 ' HB2' HD22 ' A' ' 71' ' ' LEU . 0.1 OUTLIER -97.39 139.64 33.03 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 0.0 109.259 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . 0.561 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 60.6 mt-10 -62.73 114.45 3.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.483 1.114 . . . . 0.0 110.308 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 97' ' ' LEU . . . . . 0.491 HD23 ' HB3' ' A' ' 35' ' ' ASP . 7.8 tp -88.07 128.16 35.41 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.533 1.146 . . . . 0.0 109.31 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 98' ' ' TYR . . . . . 0.561 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 18.9 m-85 -145.24 142.83 29.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 111.03 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 99' ' ' TYR . . . . . 0.465 ' CE1' HD11 ' A' ' 97' ' ' LEU . 30.4 m-85 -105.02 135.52 46.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 111.015 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 100' ' ' GLN . . . . . 0.538 ' CD ' HG23 ' A' ' 70' ' ' VAL . 3.4 mp0 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 0.0 110.331 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -82.32 153.48 25.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 110.396 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -94.44 132.42 39.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 111.031 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . 0.457 HG22 ' HB3' ' A' ' 91' ' ' ASP . 3.1 pt -145.74 135.32 17.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.504 1.127 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -88.67 135.24 33.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 110.28 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 13.9 m -110.63 157.67 11.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 109.338 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.575 HG22 ' HG2' ' A' ' 42' ' ' ARG . 59.7 t -123.99 117.52 51.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 109.318 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.87 ' HB3' HD12 ' A' ' 97' ' ' LEU . 59.2 m -108.46 103.35 12.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 108.341 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 20.3 m-80 -75.81 99.7 4.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.349 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . 0.96 ' CB ' HD22 ' A' ' 97' ' ' LEU . 10.9 p-10 . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 0.0 109.287 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.8 mtmp? . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 77.7 t -119.51 98.4 6.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 109.288 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.575 ' HG2' HG22 ' A' ' 32' ' ' VAL . 53.7 mtt-85 -93.69 108.35 20.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 110.309 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 71.0 t -115.63 143.62 25.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 1.5 mttt -90.08 132.29 35.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.314 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.6 p -151.16 173.49 14.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 108.294 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 28.9 m-80 -120.19 163.04 18.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.114 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 18.3 p -69.63 -19.53 63.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.394 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 34.2 t70 -71.95 -27.54 62.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 31.5 m-20 -84.3 138.69 32.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 17.2 p -89.17 164.82 14.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 0.0 110.383 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' ILE . . . . . 0.628 HG22 ' HD2' ' A' ' 55' ' ' LYS . 10.0 mm -46.01 -44.07 5.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.297 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -52.88 -60.14 8.41 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.541 1.15 . . . . 0.0 110.979 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 22.8 m-20 -55.9 -39.03 71.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.464 0.743 . . . . 0.0 109.308 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' LEU . . . . . 0.858 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.8 OUTLIER -62.21 -67.33 0.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.266 -179.963 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.858 ' N ' HD13 ' A' ' 54' ' ' LEU . 72.0 mttt -38.88 -48.02 1.5 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 109.318 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 46.0 mttt -46.38 -54.71 8.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.633 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 13.7 mt -50.42 -59.78 3.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 109.331 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.516 ' CD1' HD11 ' A' ' 54' ' ' LEU . 42.5 mt -43.3 -66.3 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.278 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . 0.787 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -46.71 -28.44 1.5 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.126 . . . . 0.0 109.315 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.633 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -78.97 -40.58 31.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.288 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 61' ' ' GLN . . . . . 0.442 ' N ' ' O ' ' A' ' 58' ' ' ILE . 1.2 mm100 -72.5 -42.81 64.43 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 110.295 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 79.6 p -80.12 -49.86 11.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 110.377 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 120.62 1.69 11.95 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.458 1.098 . . . . 0.0 110.978 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 64' ' ' THR . . . . . 0.661 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 13.5 p -81.22 -169.87 2.47 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 0.779 . . . . 0.0 110.431 179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -101.59 133.87 45.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 110.242 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 20.1 p-90 -58.38 -19.2 33.79 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 108.018 -1.104 . . . . 0.0 108.018 179.926 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 14.2 p30 -97.95 14.07 28.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.153 . . . . 0.0 109.269 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 15.8 mttt -132.6 29.73 4.17 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.461 1.101 . . . . 0.0 109.33 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . 0.787 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 43.2 mt -132.57 109.44 14.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.293 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 15.1 t -105.14 115.6 47.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.117 . . . . 0.0 109.28 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.403 HD23 ' HA ' ' A' ' 71' ' ' LEU . 13.8 mt -102.37 114.17 28.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 109.3 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.9 mttt -123.85 165.59 17.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.447 ' O ' ' N ' ' A' ' 75' ' ' TYR . 5.5 tptp -135.03 99.04 4.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.293 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 29.0 m95 65.07 -80.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 107.986 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . 0.447 ' N ' ' O ' ' A' ' 73' ' ' LYS . 0.1 OUTLIER -143.54 31.36 1.33 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 111.004 179.975 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 53.7 m -123.19 140.32 53.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 110.446 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.7 mp -100.21 126.91 53.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 78' ' ' PHE . . . . . 0.462 ' CE2' HD12 ' A' ' 95' ' ' LEU . 6.6 m-30 -92.68 105.01 17.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 110.997 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 79' ' ' LYS . . . . . 0.515 ' HB2' HG23 ' A' ' 82' ' ' VAL . 15.9 mmtt -57.92 165.6 1.76 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.341 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -88.32 -19.6 26.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.8 p80 -86.99 -12.94 45.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.621 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.515 HG23 ' HB2' ' A' ' 79' ' ' LYS . 47.6 t -95.6 124.94 48.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 2.6 p -93.47 -178.5 4.74 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 110.022 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 84' ' ' LEU . . . . . 0.699 ' HA ' HD12 ' A' ' 89' ' ' ILE . 0.4 OUTLIER -68.16 -39.01 82.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 109.277 -179.995 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -58.24 -25.85 57.96 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.525 1.14 . . . . 0.0 110.992 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 86' ' ' ASP . . . . . 0.454 ' CB ' HG13 ' A' ' 82' ' ' VAL . 1.0 OUTLIER -73.99 -43.58 57.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 0.745 . . . . 0.0 109.289 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 87' ' ' TYR . . . . . 0.454 ' CZ ' HG11 ' A' ' 82' ' ' VAL . 20.4 m-85 -88.08 -0.75 57.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.987 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 49.42 43.35 23.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.699 HD12 ' HA ' ' A' ' 84' ' ' LEU . 21.7 mt -61.8 167.05 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.342 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . 0.52 ' N ' HG22 ' A' ' 89' ' ' ILE . 60.2 m-70 -120.85 146.9 46.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.643 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 91' ' ' ASP . . . . . 0.457 ' HB3' HG22 ' A' ' 29' ' ' ILE . 28.6 p-10 -59.01 109.85 0.92 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.272 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 114.22 22.41 5.22 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.534 1.146 . . . . 0.0 111.004 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 93' ' ' MET . . . . . 0.407 ' HG3' ' N ' ' A' ' 94' ' ' ASN . 1.3 tpt -75.85 153.07 37.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 0.791 . . . . 0.0 110.978 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 94' ' ' ASN . . . . . 0.407 ' N ' ' HG3' ' A' ' 93' ' ' MET . 3.7 m-80 -122.26 105.29 10.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 95' ' ' LEU . . . . . 0.697 HD22 ' N ' ' A' ' 95' ' ' LEU . 0.8 OUTLIER -97.62 155.5 16.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.276 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . 0.505 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 4.5 mm-40 -77.74 114.45 16.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 110.284 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 97' ' ' LEU . . . . . 0.96 HD22 ' CB ' ' A' ' 35' ' ' ASP . 9.0 tt -89.69 134.86 33.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.434 1.084 . . . . 0.0 109.294 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 98' ' ' TYR . . . . . 0.584 ' CD1' ' O ' ' A' ' 97' ' ' LEU . 21.2 m-85 -150.59 132.03 14.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 111.025 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 99' ' ' TYR . . . . . 0.746 ' CE1' HD21 ' A' ' 97' ' ' LEU . 24.5 m-85 -96.87 142.41 28.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 110.991 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 15.5 mm100 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.286 179.997 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.3 m -95.99 155.15 16.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 0.0 110.373 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' MET . . . . . 0.446 ' HE2' ' O ' ' A' ' 45' ' ' CYS . 0.0 OUTLIER -99.16 128.41 45.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 110.995 179.988 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . 0.506 HG22 ' HB3' ' A' ' 91' ' ' ASP . 9.2 pt -140.68 141.13 32.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.448 ' O ' ' N ' ' A' ' 92' ' ' GLY . 0.8 OUTLIER -103.85 129.29 51.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 110.268 -179.967 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.574 HG21 HD21 ' A' ' 54' ' ' LEU . 16.0 m -105.91 162.98 4.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 109.302 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.513 HG22 ' HG3' ' A' ' 42' ' ' ARG . 88.5 t -120.79 137.09 55.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.832 ' HB3' HD12 ' A' ' 97' ' ' LEU . 18.8 m -114.28 101.87 9.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 108.294 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . 0.438 ' ND2' ' OD1' ' A' ' 94' ' ' ASN . 23.7 m-20 -87.73 99.24 11.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . 0.978 ' CB ' HD22 ' A' ' 97' ' ' LEU . 1.1 p-10 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . 0.464 ' HD3' HG11 ' A' ' 32' ' ' VAL . 15.5 mtmt . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 85.9 t -92.19 98.0 7.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.316 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.513 ' HG3' HG22 ' A' ' 32' ' ' VAL . 0.0 OUTLIER -86.7 113.84 22.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.315 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 73.7 t -118.95 141.92 36.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . 0.408 ' HB2' ' HE1' ' A' ' 28' ' ' MET . 0.0 OUTLIER -86.19 129.78 34.74 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.979 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . 0.446 ' O ' ' HE2' ' A' ' 28' ' ' MET . 1.5 p -148.78 173.07 13.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.108 . . . . 0.0 108.364 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . 0.445 ' O ' HD23 ' A' ' 84' ' ' LEU . 18.1 m-80 -125.41 162.43 24.85 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.515 1.134 . . . . 0.0 109.325 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 23.4 p -67.36 -16.0 64.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 110.376 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . 0.405 ' CG ' ' OD1' ' A' ' 49' ' ' ASP . 1.0 OUTLIER -74.72 -28.22 60.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.556 1.16 . . . . 0.0 109.319 -179.985 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' ASP . . . . . 0.405 ' OD1' ' CG ' ' A' ' 48' ' ' ASP . 0.5 OUTLIER -84.22 143.53 29.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 109.279 179.979 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 51' ' ' ILE . 43.0 p -96.12 157.55 15.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 110.34 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' ILE . . . . . 0.517 HD13 ' HA ' ' A' ' 51' ' ' ILE . 10.1 mm -39.74 -44.61 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -51.38 -55.14 20.92 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.468 1.105 . . . . 0.0 110.963 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 43.3 m-20 -58.15 -39.07 77.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 0.76 . . . . 0.0 109.329 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' LEU . . . . . 0.574 HD21 HG21 ' A' ' 31' ' ' VAL . 64.3 tp -58.9 -53.48 57.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.345 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 82.6 mttt -49.43 -46.72 48.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.45 ' HG2' ' CB ' ' A' ' 66' ' ' TRP . 40.8 mttt -52.2 -58.15 7.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.328 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.542 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 45.8 mt -49.54 -58.62 4.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.165 . . . . 0.0 109.275 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 23.3 mt -43.76 -59.99 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . 0.791 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -52.89 -31.48 40.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.542 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -73.88 -42.43 60.74 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -70.87 -48.93 51.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.563 1.164 . . . . 0.0 110.317 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 24.2 p -69.25 -59.64 2.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.42 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 133.21 -18.25 4.46 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.509 1.13 . . . . 0.0 110.971 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 45.3 p -62.03 -144.78 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 0.734 . . . . 0.0 110.407 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.08 144.02 51.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.557 1.16 . . . . 0.0 110.314 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 66' ' ' TRP . . . . . 0.45 ' CB ' ' HG2' ' A' ' 56' ' ' LYS . 21.7 p-90 -61.54 -20.91 63.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.562 1.164 . . . . 0.0 108.035 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.2 p-10 -99.4 20.71 13.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -138.14 27.85 2.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.55 1.156 . . . . 0.0 109.262 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . 0.791 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 36.5 mt -133.39 117.86 29.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 109.32 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 70' ' ' VAL . . . . . 0.86 HG23 ' NE2' ' A' ' 100' ' ' GLN . 11.0 t -114.97 123.78 70.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.308 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.47 HD13 ' HA ' ' A' ' 71' ' ' LEU . 2.7 mm? -108.44 113.72 27.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 39.4 mttt -120.65 155.33 34.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 109.314 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.558 ' CD ' HD23 ' A' ' 95' ' ' LEU . 3.4 tptp -129.11 99.75 5.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 109.349 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 16.0 m95 66.09 -76.0 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . 0.472 ' N ' ' O ' ' A' ' 73' ' ' LYS . 1.0 OUTLIER -134.01 -43.3 0.8 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 111.009 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 4.7 m -62.91 145.0 56.2 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.433 1.083 . . . . 0.0 110.419 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.6 mp -106.13 147.29 11.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 109.308 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 78' ' ' PHE . . . . . 0.507 ' CD1' ' CE2' ' A' ' 87' ' ' TYR . 6.1 m-30 -98.73 112.23 24.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 111.001 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 79' ' ' LYS . . . . . 0.43 ' HB2' ' CG2' ' A' ' 82' ' ' VAL . 0.0 OUTLIER -57.76 -179.85 0.05 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -88.56 -36.97 16.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.4 p-80 -93.52 55.49 2.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.425 1.078 . . . . 0.0 109.571 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 1.01 HG11 ' CE2' ' A' ' 87' ' ' TYR . 93.5 t -128.52 118.31 47.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.333 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 61.7 p -83.47 151.22 25.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.121 . . . . 0.0 110.018 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 84' ' ' LEU . . . . . 0.592 HD22 ' H ' ' A' ' 84' ' ' LEU . 2.7 mm? -59.4 -24.56 63.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -80.81 -13.55 81.17 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.5 1.125 . . . . 0.0 110.97 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 86.1 m-20 -80.29 -49.19 11.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 0.769 . . . . 0.0 109.29 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 87' ' ' TYR . . . . . 1.01 ' CE2' HG11 ' A' ' 82' ' ' VAL . 1.9 m-85 -84.78 -3.34 58.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 111.034 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 6.9 mm-40 65.21 23.57 12.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 110.308 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.482 HD12 ' CD1' ' A' ' 84' ' ' LEU . 79.9 mt -50.54 149.51 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.544 1.153 . . . . 0.0 109.291 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 31.8 m-70 -111.4 154.9 23.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 109.592 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 91' ' ' ASP . . . . . 0.506 ' HB3' HG22 ' A' ' 29' ' ' ILE . 6.5 p-10 -68.02 102.09 1.24 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 92' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 114.79 21.0 5.53 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.531 1.144 . . . . 0.0 110.969 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 93' ' ' MET . . . . . 0.446 ' SD ' HG23 ' A' ' 89' ' ' ILE . 2.1 ttt -78.84 129.87 35.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 0.79 . . . . 0.0 111.001 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 94' ' ' ASN . . . . . 0.438 ' OD1' ' ND2' ' A' ' 34' ' ' ASN . 7.3 m-80 -86.15 132.95 33.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.145 . . . . 0.0 109.294 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 95' ' ' LEU . . . . . 0.558 HD23 ' CD ' ' A' ' 73' ' ' LYS . 11.7 mt -129.94 159.38 36.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.285 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . 0.571 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 4.4 mp0 -81.84 110.81 17.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.27 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 97' ' ' LEU . . . . . 0.978 HD22 ' CB ' ' A' ' 35' ' ' ASP . 4.6 tt -88.4 131.63 34.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.278 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 98' ' ' TYR . . . . . 0.571 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 23.3 m-85 -144.93 145.98 31.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.142 . . . . 0.0 111.006 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 99' ' ' TYR . . . . . 0.644 ' CZ ' HD21 ' A' ' 97' ' ' LEU . 54.9 m-85 -108.73 135.65 49.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 111.023 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 100' ' ' GLN . . . . . 0.86 ' NE2' HG23 ' A' ' 70' ' ' VAL . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 110.318 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.4 m -72.92 153.28 41.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.525 1.141 . . . . 0.0 110.39 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 1.5 ttm -106.31 135.62 47.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.106 . . . . 0.0 110.984 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 6.2 pt -142.73 143.28 25.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 109.357 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -94.73 125.37 39.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 110.307 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.415 HG21 HD11 ' A' ' 54' ' ' LEU . 17.4 m -100.13 167.13 2.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.339 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.489 HG12 ' HG2' ' A' ' 40' ' ' LYS . 61.4 t -130.84 99.16 3.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.267 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.634 ' SG ' HD11 ' A' ' 71' ' ' LEU . 1.8 m -78.41 105.62 9.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 0.0 108.33 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 16.7 m-80 -76.56 105.22 7.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.262 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.362 179.936 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . 0.489 ' HG2' HG12 ' A' ' 32' ' ' VAL . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 73.6 t -131.94 98.2 3.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.313 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 7.5 mtp180 -80.37 136.53 36.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.292 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 97.3 t -131.58 152.58 37.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 17.4 mtmt -96.85 128.05 43.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.317 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . 0.665 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.5 p -152.7 173.22 15.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.495 1.122 . . . . 0.0 108.337 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 23.5 m-80 -124.55 163.24 22.32 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 71.1 p -67.3 -25.12 65.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.49 1.119 . . . . 0.0 110.4 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -69.44 -27.52 65.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 11.1 m-20 -83.04 133.68 35.07 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.095 . . . . 0.0 109.305 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 17.0 p -83.85 166.08 18.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.157 . . . . 0.0 110.397 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' ILE . . . . . 0.481 HD13 ' HA ' ' A' ' 51' ' ' ILE . 5.5 mm -49.33 -47.25 19.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 109.34 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -49.67 -45.23 38.82 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.436 1.085 . . . . 0.0 110.981 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -69.27 -38.15 78.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 0.775 . . . . 0.0 109.274 -179.922 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' LEU . . . . . 0.665 HD13 ' SG ' ' A' ' 45' ' ' CYS . 32.1 tp -64.27 -46.54 83.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.516 ' HG2' HD23 ' A' ' 71' ' ' LEU . 60.0 mttt -55.81 -40.85 73.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.456 1.097 . . . . 0.0 109.292 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 67.2 mttt -55.05 -56.9 14.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.535 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 23.3 mt -50.8 -54.79 20.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 109.332 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 21.1 mt -46.8 -61.77 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.155 . . . . 0.0 109.266 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . 0.882 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -53.35 -29.54 34.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.352 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.535 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -74.63 -37.75 62.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.127 . . . . 0.0 109.295 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 61' ' ' GLN . . . . . 0.425 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.0 OUTLIER -76.66 -49.24 16.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 110.288 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 19.1 p -75.35 -33.43 61.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.512 1.133 . . . . 0.0 110.412 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 63' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 59' ' ' ALA . . . 108.99 -23.0 24.47 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.514 1.134 . . . . 0.0 110.989 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 64' ' ' THR . . . . . 0.604 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 16.2 p -55.06 -171.63 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.558 0.799 . . . . 0.0 110.4 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 65' ' ' ARG . . . . . 0.427 ' O ' ' N ' ' A' ' 68' ' ' LYS . 22.2 mtm180 -103.88 136.49 43.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 110.323 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 20.4 p-90 -57.12 -21.21 30.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 108.031 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 2.1 p-10 -96.35 19.2 12.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.301 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 68' ' ' LYS . . . . . 0.427 ' N ' ' O ' ' A' ' 65' ' ' ARG . 0.0 OUTLIER -141.16 36.36 1.72 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.108 . . . . 0.0 109.284 -179.962 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . 0.882 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 69.1 mt -134.39 130.06 53.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.561 1.163 . . . . 0.0 109.249 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 70' ' ' VAL . . . . . 0.418 HG12 ' HG3' ' A' ' 72' ' ' LYS . 3.3 t -126.2 119.79 55.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.446 1.091 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.634 HD11 ' SG ' ' A' ' 33' ' ' CYS . 4.2 mm? -98.15 114.81 27.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.293 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.418 ' HG3' HG12 ' A' ' 70' ' ' VAL . 4.5 mttm -123.37 148.34 46.16 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 109.267 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.443 ' O ' ' N ' ' A' ' 75' ' ' TYR . 7.0 tptt -124.29 99.74 6.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.336 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 19.6 m95 65.06 -79.96 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 108.019 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . 0.443 ' N ' ' O ' ' A' ' 73' ' ' LYS . 6.0 p90 -144.69 33.76 1.15 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.44 1.087 . . . . 0.0 110.999 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.5 m -122.96 153.62 39.5 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.547 1.154 . . . . 0.0 110.42 179.947 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.7 mt -110.85 137.31 43.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 109.302 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -106.5 114.12 28.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 111.037 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 2.8 mmtt -67.79 178.53 1.69 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 109.293 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -96.64 -31.13 12.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 0.0 109.25 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 8.4 p80 -76.62 -2.51 32.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.625 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.438 HG13 ' CB ' ' A' ' 86' ' ' ASP . 59.7 t -108.59 122.11 62.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.331 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 90.9 p -95.43 -173.1 2.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.971 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 84' ' ' LEU . . . . . 0.859 ' HA ' HD12 ' A' ' 89' ' ' ILE . 0.4 OUTLIER -71.71 -34.84 69.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.108 . . . . 0.0 109.296 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -63.88 -28.03 72.1 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.47 1.106 . . . . 0.0 111.021 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 86' ' ' ASP . . . . . 0.438 ' CB ' HG13 ' A' ' 82' ' ' VAL . 59.4 m-20 -74.99 -54.36 7.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 0.742 . . . . 0.0 109.292 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 87' ' ' TYR . . . . . . . . . . . . . 7.3 m-85 -74.38 -1.51 21.29 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 1.147 . . . . 0.0 110.974 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 47.2 mt-10 47.25 65.12 1.33 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 110.303 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.859 HD12 ' HA ' ' A' ' 84' ' ' LEU . 8.3 mt -87.88 167.38 1.74 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 109.293 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . 0.534 ' N ' HG22 ' A' ' 89' ' ' ILE . 57.0 m-70 -121.2 156.14 33.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 109.607 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 1.6 p-10 -55.55 139.43 44.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.299 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 71.71 43.77 50.49 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.476 1.11 . . . . 0.0 111.04 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 93' ' ' MET . . . . . 0.441 ' HG2' HG23 ' A' ' 89' ' ' ILE . 0.3 OUTLIER -85.14 148.46 26.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 0.798 . . . . 0.0 111.013 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 7.8 m-80 -108.01 119.55 39.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 95' ' ' LEU . . . . . . . . . . . . . 1.9 mt -128.55 133.32 48.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.118 . . . . 0.0 109.297 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . 0.408 ' N ' ' O ' ' A' ' 72' ' ' LYS . 4.7 mm-40 -66.59 115.38 6.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.317 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 97' ' ' LEU . . . . . 0.656 HD12 ' N ' ' A' ' 98' ' ' TYR . 3.8 tp -92.3 127.51 37.8 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.293 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 98' ' ' TYR . . . . . 0.656 ' N ' HD12 ' A' ' 97' ' ' LEU . 25.8 m-85 -133.56 166.33 22.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 0.0 110.986 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 26.2 m-85 -123.27 137.78 54.78 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.096 . . . . 0.0 110.99 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 25.8 mm-40 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.296 179.956 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 6.8 m -94.53 157.14 16.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.41 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' MET . . . . . 0.499 ' HE3' ' O ' ' A' ' 45' ' ' CYS . 0.2 OUTLIER -102.3 133.63 46.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.558 1.161 . . . . 0.0 110.969 -179.967 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 6.3 pt -145.18 142.03 22.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.43 ' O ' ' N ' ' A' ' 92' ' ' GLY . 2.0 tt0 -101.2 125.13 47.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 110.277 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 18.7 m -107.99 171.17 2.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 109.264 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.522 HG11 ' CD ' ' A' ' 40' ' ' LYS . 95.4 t -125.35 137.9 56.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.567 1.167 . . . . 0.0 109.278 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.65 ' HB3' HD22 ' A' ' 97' ' ' LEU . 97.1 m -115.64 106.87 14.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 0.0 108.279 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 22.8 m-80 -80.99 110.55 16.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.28 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . 0.522 ' CD ' HG11 ' A' ' 32' ' ' VAL . 17.4 mtmt . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.333 -0.618 . . . . 0.0 109.333 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 17.1 t -116.99 98.11 6.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 7.5 mtp180 -87.77 137.48 32.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 110.296 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 76.8 t -135.73 137.88 48.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.553 1.158 . . . . 0.0 109.303 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.8 mttt -79.88 134.45 36.3 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.569 1.168 . . . . 0.0 109.321 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . 0.573 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.4 p -153.06 173.34 15.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 108.331 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 11.5 m-80 -122.81 164.56 18.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 0.0 109.291 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 45.3 p -71.89 -21.78 61.59 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 110.411 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 20.3 t0 -68.98 -27.12 65.42 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' ASP . . . . . 0.523 ' O ' HD12 ' A' ' 84' ' ' LEU . 2.1 m-20 -84.64 164.51 18.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 109.339 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 24.8 p -115.89 166.97 11.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.566 1.166 . . . . 0.0 110.409 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 43.0 mm -43.2 -54.02 0.88 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.307 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -44.24 -54.33 6.32 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.535 1.147 . . . . 0.0 111.034 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 33.4 m-20 -53.25 -45.14 68.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 0.744 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' LEU . . . . . 0.573 HD13 ' SG ' ' A' ' 45' ' ' CYS . 13.8 tp -56.21 -48.78 75.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.271 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 48.7 mttt -49.24 -52.52 26.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 109.309 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.423 ' HA ' ' CB ' ' A' ' 66' ' ' TRP . 1.4 mttt -45.21 -57.68 3.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 109.249 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.461 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 87.1 mt -55.05 -55.22 33.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.341 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.468 HD11 ' HG ' ' A' ' 54' ' ' LEU . 26.4 mt -45.65 -55.55 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 109.271 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . 0.929 ' HB1' ' O ' ' A' ' 64' ' ' THR . . . -58.69 -27.83 65.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.461 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -78.09 -33.71 50.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 61' ' ' GLN . . . . . 0.428 ' N ' ' O ' ' A' ' 57' ' ' LEU . 1.1 mm-40 -78.68 -45.33 21.61 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.506 1.129 . . . . 0.0 110.283 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 20.0 p -83.78 -27.85 28.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 110.389 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 63' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 59' ' ' ALA . . . 105.12 -23.72 29.88 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.477 1.111 . . . . 0.0 111.04 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 64' ' ' THR . . . . . 0.929 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 7.1 p -53.86 176.56 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 0.774 . . . . 0.0 110.396 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -91.11 137.53 32.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 110.331 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 66' ' ' TRP . . . . . 0.423 ' CB ' ' HA ' ' A' ' 56' ' ' LYS . 25.7 p-90 -57.9 -21.05 41.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 107.936 -179.936 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 4.1 p30 -98.1 23.34 8.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 19.8 mttt -143.83 37.43 1.31 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . 0.871 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 68.1 mt -134.45 130.34 53.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.2 t -127.6 129.72 70.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.323 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.402 HD12 ' HB2' ' A' ' 95' ' ' LEU . 4.3 mm? -108.43 114.68 28.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 109.324 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.44 ' HD3' ' CE2' ' A' ' 98' ' ' TYR . 41.7 mtpt -122.66 149.42 44.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.348 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 75' ' ' TYR . 6.6 tptp -128.39 104.83 7.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 109.315 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 4.3 m95 67.66 -74.4 0.07 Allowed 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . 0.444 ' N ' ' O ' ' A' ' 73' ' ' LYS . 0.6 OUTLIER -137.23 -44.69 0.56 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 0.0 111.011 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.4 m -63.82 150.31 45.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 110.404 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.4 mp -109.2 147.17 13.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.27 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 78' ' ' PHE . . . . . 0.67 ' CE2' ' CD2' ' A' ' 95' ' ' LEU . 3.8 m-30 -94.62 115.68 27.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 110.96 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 79' ' ' LYS . . . . . 0.418 ' HB3' ' CD2' ' A' ' 81' ' ' HIS . 11.2 mmtt -65.89 166.38 11.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.26 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -97.59 -4.53 37.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.319 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . 0.418 ' CD2' ' HB3' ' A' ' 79' ' ' LYS . 18.5 p80 -98.42 -18.06 18.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 109.574 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . . . . . . . . . 61.3 t -91.03 120.2 39.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.546 1.154 . . . . 0.0 109.29 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.4 p -72.83 171.33 12.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.973 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 84' ' ' LEU . . . . . 0.819 HD23 ' CD1' ' A' ' 89' ' ' ILE . 1.2 mp -72.84 -36.6 67.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 109.358 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -63.91 -11.93 46.26 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.47 1.106 . . . . 0.0 111.023 179.947 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 23.9 m-20 -85.59 -49.18 8.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 0.756 . . . . 0.0 109.265 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 87' ' ' TYR . . . . . . . . . . . . . 4.1 m-85 -78.93 -9.12 59.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 0.0 111.007 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 69.52 21.76 6.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 110.277 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.819 ' CD1' HD23 ' A' ' 84' ' ' LEU . 95.1 mt -41.54 122.99 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.507 1.129 . . . . 0.0 109.283 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 57.6 m-70 -93.29 154.79 17.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 109.576 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 91' ' ' ASP . . . . . 0.402 ' C ' ' OD1' ' A' ' 91' ' ' ASP . 31.8 t0 -64.92 111.99 3.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 92' ' ' GLY . . . . . 0.43 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 114.09 7.16 19.64 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 7.1 tpp -57.49 142.88 42.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 0.767 . . . . 0.0 110.98 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 94' ' ' ASN . . . . . 0.417 ' O ' ' NZ ' ' A' ' 73' ' ' LYS . 6.1 m-80 -113.48 117.59 32.11 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 0.0 109.243 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 95' ' ' LEU . . . . . 0.67 ' CD2' ' CE2' ' A' ' 78' ' ' PHE . 0.5 OUTLIER -125.46 145.79 49.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 109.26 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -73.65 112.35 9.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 0.0 110.266 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 97' ' ' LEU . . . . . 0.65 HD22 ' HB3' ' A' ' 33' ' ' CYS . 3.9 tp -88.37 127.28 35.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 98' ' ' TYR . . . . . 0.632 ' N ' HD12 ' A' ' 97' ' ' LEU . 32.0 m-85 -131.27 173.2 11.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 110.994 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 34.2 m-85 -131.11 133.06 45.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 111.009 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 12.1 mm-40 . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.511 1.132 . . . . 0.0 110.277 -179.974 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.2 m -81.95 153.11 26.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.133 . . . . 0.0 110.41 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -94.55 124.47 38.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.552 1.157 . . . . 0.0 111.012 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . 0.53 HD11 ' HG ' ' A' ' 84' ' ' LEU . 6.6 pt -135.27 145.33 32.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.451 ' O ' ' N ' ' A' ' 92' ' ' GLY . 3.0 tt0 -108.55 127.36 53.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 110.328 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 14.0 m -100.3 162.66 3.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 109.319 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.661 HG22 ' HG2' ' A' ' 42' ' ' ARG . 60.8 t -125.01 108.33 19.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.113 . . . . 0.0 109.354 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.634 ' SG ' HD21 ' A' ' 71' ' ' LEU . 1.8 m -89.12 131.52 35.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 108.309 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.4 m-80 -100.74 99.67 10.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.118 . . . . 0.0 109.307 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . 0.434 ' HB3' ' CD2' ' A' ' 97' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 0.0 109.321 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.0 mtmt . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 20.3 t -126.53 114.16 36.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 109.277 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.661 ' HG2' HG22 ' A' ' 32' ' ' VAL . 9.4 mtp180 -96.47 125.92 41.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.13 . . . . 0.0 110.33 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 53.5 t -135.91 137.22 49.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 109.318 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 11.1 mttt -85.54 130.19 34.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.303 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.4 p -134.45 173.44 11.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 0.0 108.306 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . 0.483 ' O ' HD23 ' A' ' 84' ' ' LEU . 0.4 OUTLIER -119.83 152.0 37.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.138 . . . . 0.0 109.319 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 68.8 p -68.38 -19.58 64.63 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.483 1.114 . . . . 0.0 110.371 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 3.4 t0 -75.87 -28.27 58.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 109.313 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' ASP . . . . . 0.409 ' CB ' ' OD1' ' A' ' 46' ' ' ASN . 12.0 m-20 -82.25 150.59 27.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.353 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 50' ' ' THR . . . . . 0.418 ' O ' ' C ' ' A' ' 51' ' ' ILE . 30.6 p -97.05 159.59 14.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 110.412 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 51' ' ' ILE . . . . . 0.451 HD13 ' HA ' ' A' ' 51' ' ' ILE . 9.2 mm -39.15 -44.05 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.335 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -52.36 -57.44 13.53 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.494 1.121 . . . . 0.0 110.972 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -53.76 -40.16 65.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.486 0.756 . . . . 0.0 109.311 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' LEU . . . . . 0.885 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.7 OUTLIER -60.02 -67.62 0.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.288 -179.966 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.885 ' N ' HD13 ' A' ' 54' ' ' LEU . 61.1 mttt -38.36 -49.59 1.44 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.115 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 10.6 mttt -46.49 -56.01 6.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.503 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 19.0 mt -48.93 -65.05 0.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.617 HD12 ' CD1' ' A' ' 54' ' ' LEU . 25.8 mt -46.03 -55.95 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.555 1.16 . . . . 0.0 109.276 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . 0.936 ' HB2' HD12 ' A' ' 69' ' ' ILE . . . -52.32 -29.63 24.43 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.503 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -79.64 -37.65 35.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.427 1.079 . . . . 0.0 109.278 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 1.4 mm100 -72.74 -40.13 66.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 110.263 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 7.5 p -75.96 -65.16 0.94 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 0.0 110.397 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 137.99 -13.45 3.6 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.557 1.161 . . . . 0.0 110.982 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 64' ' ' THR . . . . . 0.408 ' H ' HG23 ' A' ' 64' ' ' THR . 18.5 p -68.18 -143.0 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 0.768 . . . . 0.0 110.426 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 3.7 mtt180 -131.26 143.29 50.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.475 1.109 . . . . 0.0 110.283 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 17.5 p-90 -63.84 -22.31 66.86 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 108.046 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.1 p-10 -90.12 2.52 55.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.088 . . . . 0.0 109.319 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 6.1 mtmt -125.89 35.04 4.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.276 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . 0.936 HD12 ' HB2' ' A' ' 59' ' ' ALA . 97.5 mt -138.62 112.87 7.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.125 . . . . 0.0 109.322 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 8.2 t -106.08 135.65 43.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.269 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.634 HD21 ' SG ' ' A' ' 33' ' ' CYS . 33.9 mt -113.96 114.68 26.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.268 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 13.1 mtpt -125.42 143.71 50.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.976 ' HG2' HD23 ' A' ' 95' ' ' LEU . 0.1 OUTLIER -123.93 108.31 12.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 5.1 m95 68.22 -75.37 0.07 Allowed 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . 0.423 ' N ' ' O ' ' A' ' 73' ' ' LYS . 0.2 OUTLIER -156.15 30.36 0.35 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 0.0 111.002 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 3.2 m -122.66 147.78 46.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.434 1.084 . . . . 0.0 110.405 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.2 mt -102.13 132.75 47.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 78' ' ' PHE . . . . . 0.4 ' CG ' ' CE2' ' A' ' 87' ' ' TYR . 4.4 m-30 -101.61 108.26 19.76 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.482 1.114 . . . . 0.0 110.965 -179.947 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 2.4 mmtp -54.78 -172.17 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -93.92 -43.52 8.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.4 p-80 -81.52 53.15 2.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 109.594 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.945 HG11 ' CE2' ' A' ' 87' ' ' TYR . 74.0 t -128.71 113.87 31.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.488 1.118 . . . . 0.0 109.285 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 3.7 p -81.56 148.1 29.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.147 . . . . 0.0 109.98 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 84' ' ' LEU . . . . . 0.587 HD22 ' H ' ' A' ' 84' ' ' LEU . 2.9 mm? -55.55 -28.19 53.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -74.64 -11.43 83.01 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.494 1.121 . . . . 0.0 110.986 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 78.9 m-20 -81.11 -50.51 9.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 0.757 . . . . 0.0 109.269 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 87' ' ' TYR . . . . . 0.945 ' CE2' HG11 ' A' ' 82' ' ' VAL . 5.0 m-85 -86.63 9.34 18.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 111.004 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 52.1 24.61 2.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.472 ' CD1' HD12 ' A' ' 84' ' ' LEU . 80.5 mt -48.95 157.5 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 39.9 m-70 -117.69 162.09 18.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.113 . . . . 0.0 109.604 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -75.28 98.18 3.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 92' ' ' GLY . . . . . 0.451 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 118.13 34.09 1.17 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.508 1.13 . . . . 0.0 110.984 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 93' ' ' MET . . . . . 0.534 ' SD ' HD21 ' A' ' 95' ' ' LEU . 6.7 ttm -81.93 157.09 24.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 0.735 . . . . 0.0 111.003 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 22.6 m-80 -121.94 108.4 13.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 95' ' ' LEU . . . . . 0.976 HD23 ' HG2' ' A' ' 73' ' ' LYS . 0.5 OUTLIER -109.36 -176.53 3.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 0.0 109.327 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . 0.563 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 61.1 mt-10 -101.31 106.14 17.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 110.298 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 97' ' ' LEU . . . . . 0.661 HD12 ' N ' ' A' ' 98' ' ' TYR . 2.6 tp -88.37 127.03 35.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 98' ' ' TYR . . . . . 0.661 ' N ' HD12 ' A' ' 97' ' ' LEU . 28.3 m-85 -139.87 156.44 46.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 111.013 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 46.1 m-85 -115.07 137.56 51.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 111.002 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 15.2 mm-40 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.455 1.097 . . . . 0.0 110.338 179.99 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.3 m -83.93 153.05 24.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.421 1.076 . . . . 0.0 110.43 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' MET . . . . . 0.447 ' CE ' ' HD2' ' A' ' 44' ' ' LYS . 1.8 ttm -104.22 136.04 44.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 111.004 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 7.0 pt -140.75 143.78 28.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 109.304 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -95.51 128.65 42.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.103 . . . . 0.0 110.313 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 3.0 m -109.8 143.55 19.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.684 HG22 ' HG2' ' A' ' 42' ' ' ARG . 70.8 t -109.79 99.22 8.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 0.0 109.296 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.898 ' HB3' HD12 ' A' ' 97' ' ' LEU . 57.4 m -88.74 104.56 17.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.158 . . . . 0.0 108.286 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 21.9 m-80 -79.77 100.37 7.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.264 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . 0.893 ' HB2' HD22 ' A' ' 97' ' ' LEU . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . 0.446 ' HB3' HG13 ' A' ' 32' ' ' VAL . 6.6 mtmt . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 78.5 t -122.66 98.3 5.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 109.286 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.684 ' HG2' HG22 ' A' ' 32' ' ' VAL . 0.8 OUTLIER -94.14 110.43 22.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.125 . . . . 0.0 110.295 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 75.6 t -118.05 142.87 30.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.488 1.117 . . . . 0.0 109.313 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . 0.447 ' HD2' ' CE ' ' A' ' 28' ' ' MET . 0.0 OUTLIER -94.26 127.8 40.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 1.166 . . . . 0.0 109.265 -179.965 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . 0.563 ' SG ' HD23 ' A' ' 54' ' ' LEU . 1.3 p -147.44 173.14 12.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 108.29 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 22.5 m120 -113.65 162.99 15.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 59.8 p -70.95 -23.86 62.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 110.406 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -69.11 -25.79 64.59 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.558 1.161 . . . . 0.0 109.321 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 42.8 m-20 -82.12 140.14 33.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.278 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 22.5 p -93.82 166.26 12.28 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.58 1.175 . . . . 0.0 110.366 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 51' ' ' ILE . . . . . 0.604 HG22 ' HD2' ' A' ' 55' ' ' LYS . 14.3 mm -41.47 -48.4 0.82 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.447 1.092 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -49.15 -68.83 1.18 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.512 1.132 . . . . 0.0 111.022 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.9 m-20 -49.05 -38.06 22.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 0.758 . . . . 0.0 109.274 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' LEU . . . . . 0.841 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -62.44 -67.83 0.38 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 1.107 . . . . 0.0 109.29 -179.993 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.841 ' N ' HD13 ' A' ' 54' ' ' LEU . 75.2 mttt -38.78 -47.93 1.45 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.115 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 20.1 mttt -45.8 -52.89 10.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.632 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 12.4 mt -52.54 -61.44 2.28 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.102 . . . . 0.0 109.303 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.437 ' O ' ' N ' ' A' ' 61' ' ' GLN . 82.7 mt -44.74 -63.95 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 0.0 109.318 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . 0.724 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -47.09 -26.7 1.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 109.355 179.947 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.632 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -81.56 -39.87 23.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.28 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 61' ' ' GLN . . . . . 0.437 ' N ' ' O ' ' A' ' 58' ' ' ILE . 1.5 mm100 -72.65 -40.91 65.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 110.277 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 13.2 p -78.73 -64.19 1.24 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 110.382 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 139.74 -19.47 2.95 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 37.5 p -60.86 -145.59 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 0.756 . . . . 0.0 110.373 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -127.36 146.61 50.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.137 . . . . 0.0 110.296 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 19.9 p-90 -64.66 -20.62 66.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 108.027 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 6.5 p30 -100.4 23.25 10.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 109.269 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 16.6 mttt -140.26 22.27 2.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.257 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . 0.724 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 70.6 mt -124.5 117.92 51.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.154 . . . . 0.0 109.314 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 4.3 t -111.83 126.13 69.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.307 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.434 HD12 ' HB2' ' A' ' 95' ' ' LEU . 3.1 mm? -110.16 114.2 27.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 -179.958 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . 0.536 ' HD3' ' CE2' ' A' ' 98' ' ' TYR . 0.4 OUTLIER -119.43 156.48 30.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.283 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.462 ' HD3' ' CD1' ' A' ' 95' ' ' LEU . 0.0 OUTLIER -132.33 94.07 3.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 2.8 m95 68.9 -79.53 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.146 . . . . 0.0 107.988 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -126.99 -42.48 1.73 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 110.989 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.5 m -65.12 147.76 52.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.434 1.084 . . . . 0.0 110.401 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.8 mp -111.12 135.29 50.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 9.9 m-30 -85.19 114.68 22.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.097 . . . . 0.0 110.958 -179.945 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 31.1 mmtt -63.62 -176.33 0.16 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 109.305 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -96.26 -29.75 13.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.255 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . 0.483 ' CG ' ' O ' ' A' ' 81' ' ' HIS . 0.2 OUTLIER -96.17 42.81 1.08 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.605 180.0 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 1.011 HG11 ' CE2' ' A' ' 87' ' ' TYR . 50.4 t -127.15 114.33 36.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 109.335 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 95.4 p -77.53 147.02 35.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.988 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 84' ' ' LEU . . . . . 0.747 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -55.91 -26.9 49.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.322 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -68.5 -17.96 71.25 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.509 1.131 . . . . 0.0 111.007 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 47.4 m-20 -79.73 -52.39 8.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 0.762 . . . . 0.0 109.336 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 87' ' ' TYR . . . . . 1.011 ' CE2' HG11 ' A' ' 82' ' ' VAL . 14.0 m-85 -77.94 0.7 23.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 110.982 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 11.6 mt-10 47.82 50.99 14.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 110.289 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.747 HD12 HD12 ' A' ' 84' ' ' LEU . 96.7 mt -68.45 157.14 6.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.299 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 51.0 m-70 -119.38 137.67 53.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.552 1.158 . . . . 0.0 109.597 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -52.43 101.13 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 132.29 -24.85 3.92 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.521 1.138 . . . . 0.0 111.036 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 93' ' ' MET . . . . . 0.403 ' HG3' ' N ' ' A' ' 94' ' ' ASN . 4.3 tpp -38.94 144.86 0.11 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 0.756 . . . . 0.0 111.006 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 94' ' ' ASN . . . . . 0.403 ' N ' ' HG3' ' A' ' 93' ' ' MET . 3.2 m-80 -118.56 109.14 15.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.117 . . . . 0.0 109.326 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 95' ' ' LEU . . . . . 0.763 HD22 ' N ' ' A' ' 95' ' ' LEU . 0.4 OUTLIER -99.2 164.82 11.99 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.25 -179.971 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -85.21 110.29 18.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 110.313 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 97' ' ' LEU . . . . . 0.898 HD12 ' HB3' ' A' ' 33' ' ' CYS . 7.3 tt -88.39 134.15 33.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 98' ' ' TYR . . . . . 0.577 ' N ' HD23 ' A' ' 97' ' ' LEU . 25.0 m-85 -142.37 141.83 32.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 111.01 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 99' ' ' TYR . . . . . 0.623 ' CE1' HD21 ' A' ' 97' ' ' LEU . 19.4 m-85 -106.05 141.76 36.89 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.471 1.107 . . . . 0.0 110.991 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 51.3 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 110.279 179.983 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . 0.401 ' C ' ' OD1' ' A' ' 46' ' ' ASN . 3.3 m -79.04 155.73 28.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.416 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 2.0 ttm -104.58 129.05 52.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 110.979 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 43.5 pt -134.41 152.82 34.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.524 1.14 . . . . 0.0 109.262 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -103.22 141.4 35.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.418 1.074 . . . . 0.0 110.257 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 6.3 m -116.34 153.66 17.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 179.974 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.626 HG22 ' HG2' ' A' ' 42' ' ' ARG . 64.7 t -123.68 111.69 30.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 109.251 -179.941 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.879 ' SG ' HD21 ' A' ' 71' ' ' LEU . 2.3 m -95.29 114.56 26.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.455 1.097 . . . . 0.0 108.298 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 14.6 m-80 -88.85 100.91 13.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . 0.425 ' HB3' HD23 ' A' ' 97' ' ' LEU . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 109.326 179.95 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 17.1 mtmt . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 45.9 t -126.88 114.85 39.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.626 ' HG2' HG22 ' A' ' 32' ' ' VAL . 0.0 OUTLIER -100.11 130.03 46.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 110.261 -179.943 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 71.6 t -129.96 147.06 33.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.44 1.088 . . . . 0.0 109.264 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 8.8 mtmt -97.29 134.63 40.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.3 p -152.46 172.87 15.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 108.313 179.936 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . 0.401 ' OD1' ' C ' ' A' ' 27' ' ' THR . 24.8 m-80 -126.58 164.48 21.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 22.4 p -67.96 -18.83 64.86 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.105 . . . . 0.0 110.384 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 13.9 t70 -69.38 -26.31 64.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 47.8 m-20 -94.57 135.93 35.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.31 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 9.1 p -86.66 173.01 9.79 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 0.0 110.397 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 51' ' ' ILE . . . . . 0.633 HG22 ' HD2' ' A' ' 55' ' ' LYS . 14.1 mm -48.93 -39.45 11.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -57.85 -65.44 3.53 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.513 1.133 . . . . 0.0 110.976 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -51.36 -31.09 20.92 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 0.784 . . . . 0.0 109.302 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 54' ' ' LEU . . . . . 0.85 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -69.17 -67.61 0.46 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.251 -179.939 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.85 ' N ' HD13 ' A' ' 54' ' ' LEU . 34.5 mttt -37.99 -39.89 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.545 1.153 . . . . 0.0 109.326 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 37.9 mttt -53.84 -55.48 26.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.143 . . . . 0.0 109.302 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.612 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 10.9 mt -47.08 -58.33 4.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.431 HD12 ' CD1' ' A' ' 54' ' ' LEU . 19.8 mt -47.41 -65.29 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.288 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . 0.859 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -47.86 -26.23 1.59 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.117 . . . . 0.0 109.257 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.612 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -80.4 -41.92 23.73 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 1.107 . . . . 0.0 109.317 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 61' ' ' GLN . . . . . 0.423 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.6 OUTLIER -72.45 -46.4 55.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.296 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 34.4 p -73.88 -50.2 21.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 110.411 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 123.63 -8.06 8.87 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.507 1.129 . . . . 0.0 110.938 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 64' ' ' THR . . . . . 0.468 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 19.0 p -71.99 -167.19 0.28 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 0.77 . . . . 0.0 110.411 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 65' ' ' ARG . . . . . 0.435 ' O ' ' N ' ' A' ' 68' ' ' LYS . 0.0 OUTLIER -109.23 134.13 52.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 110.325 179.965 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 15.1 p-90 -55.55 -23.22 25.49 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 108.006 -1.109 . . . . 0.0 108.006 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 3.6 p-10 -96.39 23.8 6.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.316 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 68' ' ' LYS . . . . . 0.435 ' N ' ' O ' ' A' ' 65' ' ' ARG . 4.6 mttt -142.02 17.83 2.11 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 0.0 109.326 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . 0.859 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 64.6 mt -119.78 116.22 49.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.551 1.157 . . . . 0.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 4.4 t -108.08 108.56 25.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 109.243 -179.93 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.879 HD21 ' SG ' ' A' ' 33' ' ' CYS . 16.7 mt -94.96 114.64 26.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.153 . . . . 0.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 14.3 mttt -124.6 157.01 36.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.276 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.533 ' HD3' HD12 ' A' ' 95' ' ' LEU . 4.0 tptp -132.68 96.38 3.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 -179.949 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 14.8 m95 63.91 -86.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 107.975 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -135.05 26.29 3.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 111.06 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 10.0 m -115.62 151.94 34.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 110.378 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.2 mt -116.35 124.07 72.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.128 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 8.9 m-85 -90.73 106.38 18.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 0.0 110.988 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 16.6 mmtt -73.48 161.36 30.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 13.1 m-20 -88.55 -19.22 26.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 7.3 p-80 -81.66 -1.71 47.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 109.638 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.404 ' CG1' ' CE2' ' A' ' 87' ' ' TYR . 71.2 t -113.77 125.14 71.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.282 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 3.7 p -74.13 178.31 5.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.939 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 84' ' ' LEU . . . . . 0.421 ' HA ' HD12 ' A' ' 84' ' ' LEU . 0.0 OUTLIER -76.39 -35.45 58.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 109.323 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -63.96 -19.85 63.89 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.526 1.141 . . . . 0.0 111.009 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -80.87 -42.4 21.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 0.766 . . . . 0.0 109.321 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 87' ' ' TYR . . . . . 0.404 ' CE2' ' CG1' ' A' ' 82' ' ' VAL . 18.6 m-85 -83.29 -2.49 55.78 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.956 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER 54.61 39.45 31.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 110.295 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 15.6 mt -62.11 125.84 19.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.289 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 57.9 m-70 -91.47 143.27 26.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.607 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 33.4 t0 -58.15 114.82 2.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 0.0 109.313 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 110.87 0.73 28.77 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.502 1.126 . . . . 0.0 111.034 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 93' ' ' MET . . . . . 0.765 ' HG2' HD11 ' A' ' 95' ' ' LEU . 0.2 OUTLIER -49.79 149.14 2.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 0.79 . . . . 0.0 110.997 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 94' ' ' ASN . . . . . 0.637 ' C ' HD13 ' A' ' 95' ' ' LEU . 4.1 m-80 -121.88 106.59 11.4 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.539 1.149 . . . . 0.0 109.278 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 95' ' ' LEU . . . . . 0.765 HD11 ' HG2' ' A' ' 93' ' ' MET . 0.0 OUTLIER -105.09 169.49 8.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -179.967 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . 0.557 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 5.3 mm-40 -91.22 113.71 26.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.252 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 97' ' ' LEU . . . . . 0.62 HD12 ' N ' ' A' ' 98' ' ' TYR . 5.3 tp -88.73 123.69 33.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 98' ' ' TYR . . . . . 0.62 ' N ' HD12 ' A' ' 97' ' ' LEU . 20.4 m-85 -137.0 141.97 42.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 110.957 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 99' ' ' TYR . . . . . 0.45 ' CE1' HD11 ' A' ' 97' ' ' LEU . 24.5 m-85 -107.27 144.19 34.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.102 . . . . 0.0 111.033 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 18.9 mm-40 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.307 179.993 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.2 m -70.34 152.9 43.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.416 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' MET . . . . . 0.427 ' SD ' ' ND2' ' A' ' 46' ' ' ASN . 67.9 mmm -103.02 127.54 50.22 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 110.992 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 5.3 pt -128.38 136.92 58.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.502 1.126 . . . . 0.0 109.264 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.449 ' O ' ' N ' ' A' ' 92' ' ' GLY . 0.6 OUTLIER -91.63 141.32 28.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 110.328 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.661 HG21 HD11 ' A' ' 54' ' ' LEU . 4.6 m -118.9 158.4 20.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.291 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.567 HG22 ' HG2' ' A' ' 42' ' ' ARG . 77.3 t -124.27 100.91 8.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.448 1.093 . . . . 0.0 109.312 179.955 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . 0.459 ' SG ' HD11 ' A' ' 71' ' ' LEU . 20.5 m -81.41 120.73 25.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 108.285 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.5 m-80 -87.62 103.25 15.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 109.329 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . 0.402 ' C ' ' OD1' ' A' ' 35' ' ' ASP . 40.7 p30 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.103 . . . . 0.0 109.278 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.9 mtmt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.314 -0.625 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 76.3 t -122.7 127.45 74.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.329 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.567 ' HG2' HG22 ' A' ' 32' ' ' VAL . 72.2 mtt85 -108.1 120.43 42.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.122 . . . . 0.0 110.274 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . 0.427 HG11 ' HB3' ' A' ' 57' ' ' LEU . 70.5 t -131.03 139.29 51.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.33 141.73 28.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.335 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . 0.67 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.3 p -151.14 173.12 14.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 108.31 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . 0.427 ' ND2' ' SD ' ' A' ' 28' ' ' MET . 50.7 m-80 -107.08 160.98 15.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 64.2 p -75.07 -22.96 58.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 110.37 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 36.0 t0 -68.96 -27.34 65.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 109.344 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 49' ' ' ASP . . . . . 0.756 ' O ' HD12 ' A' ' 84' ' ' LEU . 1.6 m-20 -83.47 157.64 22.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 109.326 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 12.6 p -109.51 170.24 8.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 110.436 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 51' ' ' ILE . . . . . 0.415 ' CG2' ' HE3' ' A' ' 55' ' ' LYS . 47.1 mm -43.48 -46.89 1.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 109.29 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -46.07 -57.72 6.08 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.473 1.108 . . . . 0.0 111.017 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 14.5 m-20 -59.84 -34.42 73.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.56 0.8 . . . . 0.0 109.309 179.948 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 54' ' ' LEU . . . . . 0.67 HD13 ' SG ' ' A' ' 45' ' ' CYS . 38.1 tp -66.07 -55.0 18.75 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 109.319 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.525 ' HG2' HD23 ' A' ' 71' ' ' LEU . 68.2 mttt -45.61 -54.74 7.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 60' ' ' ALA . 4.9 mttm -44.36 -60.64 1.84 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.297 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.558 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 14.6 mt -42.2 -63.42 0.75 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.424 HD12 ' HA ' ' A' ' 55' ' ' LYS . 7.7 mt -44.43 -62.07 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . 0.809 ' HB1' ' O ' ' A' ' 64' ' ' THR . . . -52.53 -29.35 24.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.558 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -75.85 -37.0 59.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.566 1.166 . . . . 0.0 109.287 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 61' ' ' GLN . . . . . 0.441 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.7 OUTLIER -75.37 -54.29 7.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 110.316 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 46.3 p -69.78 -40.55 75.97 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.547 1.154 . . . . 0.0 110.384 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 110.32 3.55 29.25 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.558 1.161 . . . . 0.0 110.994 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 64' ' ' THR . . . . . 0.809 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 6.7 p -81.24 -175.03 5.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 0.768 . . . . 0.0 110.398 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 1.1 mtp180 -99.56 134.41 42.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 110.324 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 15.3 p-90 -60.42 -27.84 67.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 108.005 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 2.3 p-10 -80.66 -3.02 49.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -122.5 38.67 4.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.118 . . . . 0.0 109.294 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . 0.712 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 96.2 mt -137.52 128.46 39.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 70' ' ' VAL . . . . . 0.441 ' N ' ' O ' ' A' ' 98' ' ' TYR . 3.4 t -124.81 121.99 62.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 71' ' ' LEU . . . . . 0.784 HD12 ' HB2' ' A' ' 95' ' ' LEU . 4.0 mm? -102.41 114.37 28.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.5 mtpt -120.64 148.58 43.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 0.0 109.304 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 3.0 tptp -127.12 97.59 4.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 109.334 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 1.8 m95 69.77 -77.37 0.05 Allowed 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 6.2 m-85 -134.53 -43.45 0.76 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 111.009 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 37.2 m -62.82 146.95 51.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 110.412 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.8 mp -115.48 128.76 72.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.46 1.1 . . . . 0.0 109.287 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 22.4 m-85 -90.37 117.72 29.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 111.003 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 8.0 mmtt -71.85 177.73 4.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.142 . . . . 0.0 109.334 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 3.8 p-10 -93.99 -10.83 32.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 109.293 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . 0.641 ' CD2' HG23 ' A' ' 82' ' ' VAL . 5.1 p-80 -86.19 -14.87 42.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.587 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.716 HG11 ' CZ ' ' A' ' 87' ' ' TYR . 77.5 t -96.72 139.83 18.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.257 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.2 p -90.04 167.81 12.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.151 . . . . 0.0 110.004 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 84' ' ' LEU . . . . . 0.756 HD12 ' O ' ' A' ' 49' ' ' ASP . 1.4 mp -72.7 -42.63 64.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 0.0 109.325 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -65.11 -11.92 53.33 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.444 1.09 . . . . 0.0 110.994 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 19.9 m-20 -84.99 -39.43 18.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 0.772 . . . . 0.0 109.351 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 87' ' ' TYR . . . . . 0.716 ' CZ ' HG11 ' A' ' 82' ' ' VAL . 4.6 m-85 -87.21 4.5 42.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 110.986 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . 0.449 ' O ' ' CD2' ' A' ' 90' ' ' HIS . 1.0 OUTLIER 66.65 15.21 10.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 110.297 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 89' ' ' ILE . . . . . 0.64 ' CD1' HD23 ' A' ' 84' ' ' LEU . 44.2 mt -42.26 135.7 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.315 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 90' ' ' HIS . . . . . 0.449 ' CD2' ' O ' ' A' ' 88' ' ' GLU . 73.3 m-70 -108.04 162.07 14.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.097 . . . . 0.0 109.638 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 5.1 t0 -72.98 105.6 4.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.132 . . . . 0.0 109.323 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 92' ' ' GLY . . . . . 0.449 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 126.96 -11.5 6.93 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.558 1.161 . . . . 0.0 111.0 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 2.8 tpp -45.39 141.71 2.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 0.745 . . . . 0.0 111.011 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 6.6 m-80 -108.18 105.44 15.16 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.537 1.148 . . . . 0.0 109.318 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 95' ' ' LEU . . . . . 0.784 ' HB2' HD12 ' A' ' 71' ' ' LEU . 0.6 OUTLIER -99.3 123.27 43.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . 0.568 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 44.4 mt-10 -58.31 113.86 2.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 110.29 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 97' ' ' LEU . . . . . 0.627 ' CD1' HG23 ' A' ' 69' ' ' ILE . 21.8 tp -88.06 124.75 34.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 98' ' ' TYR . . . . . 0.568 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 19.8 m-85 -139.81 132.08 28.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 111.011 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 21.0 m-85 -94.07 132.47 38.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 111.031 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 7.5 mm100 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 110.282 -179.998 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.548 0.213 . . . . 0.0 110.976 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -174.41 158.53 2.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.11 . . . . 0.0 109.303 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -143.05 -154.36 6.11 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.492 1.12 . . . . 0.0 110.981 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 178.3 153.56 0.33 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 0.746 . . . . 0.0 110.009 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 65.93 160.03 0.13 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.013 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 18.0 p-80 -140.77 -62.35 0.48 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.095 . . . . 0.0 109.615 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 20.6 m170 -150.72 170.37 19.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 0.0 109.571 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 1.7 t-80 -147.64 98.35 2.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 109.596 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 4.3 m170 -156.1 149.32 24.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.575 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 36.2 p-80 -124.29 156.16 37.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.149 . . . . 0.0 109.617 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -144.09 66.98 1.27 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.108 . . . . 0.0 109.555 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 69.1 m -134.12 162.26 32.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.988 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -174.3 134.07 0.41 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 110.042 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -95.97 136.92 13.1 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.432 1.082 . . . . 0.0 111.049 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -117.0 119.61 35.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 0.75 . . . . 0.0 109.318 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -59.93 138.05 57.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 109.996 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 2.7 mp 65.61 99.55 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 1.9 m -49.73 114.4 4.13 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.307 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 55.93 4.1 Favored 'Trans proline' 0 C--N 1.361 1.204 0 O-C-N 124.483 1.78 . . . . 0.0 111.01 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 10.1 ttt180 61.0 116.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 110.325 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -79.62 69.49 3.01 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.47 1.106 . . . . 0.0 110.97 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -91.81 133.6 35.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 0.767 . . . . 0.0 109.985 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER 67.29 -74.66 0.07 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.15 . . . . 0.0 110.298 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.36 93.65 0.53 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.502 1.126 . . . . 0.0 110.995 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -54.58 132.32 44.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 0.734 . . . . 0.0 109.314 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -153.48 78.47 1.15 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.465 1.103 . . . . 0.0 109.299 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . 0.4 ' O ' ' HA ' ' A' ' 46' ' ' ASN . 2.5 m -92.7 153.74 18.76 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.481 1.113 . . . . 0.0 110.4 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -98.53 125.59 43.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.957 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 8.2 pt -139.24 141.73 35.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.295 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -89.91 132.92 35.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.285 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.406 HG21 HD21 ' A' ' 54' ' ' LEU . 4.8 m -111.98 150.18 14.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.299 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.674 HG22 ' HG2' ' A' ' 42' ' ' ARG . 62.0 t -120.62 109.29 25.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.583 ' HB3' HD22 ' A' ' 97' ' ' LEU . 52.2 m -90.4 104.58 17.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.118 . . . . 0.0 108.253 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 8.3 m-80 -75.2 101.12 4.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.28 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -86.72 177.6 7.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.279 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 25.9 mtm-85 -108.62 31.86 5.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.52 1.138 . . . . 0.0 110.285 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 10.6 mt -100.59 -22.03 15.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 0.0 109.332 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 122.66 -42.7 1.57 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.496 1.122 . . . . 0.0 110.972 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.74 139.79 33.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 0.744 . . . . 0.0 109.285 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 7.5 mtmm -73.39 165.96 24.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 109.34 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 68.9 t -133.86 117.91 27.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.258 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.674 ' HG2' HG22 ' A' ' 32' ' ' VAL . 72.0 mtt180 -103.45 151.05 23.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 110.296 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 92.3 t -146.76 153.94 12.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.327 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 22.3 mtmt -107.94 127.54 53.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 0.0 109.297 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . 0.748 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.3 p -152.49 173.16 15.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.447 1.092 . . . . 0.0 108.314 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . 0.4 ' HA ' ' O ' ' A' ' 27' ' ' THR . 31.1 m-80 -116.89 165.42 13.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.25 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 37.0 p -67.22 -19.7 65.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 110.425 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -69.05 -27.41 65.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.137 . . . . 0.0 109.294 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' ASP . . . . . 0.482 ' O ' HD22 ' A' ' 84' ' ' LEU . 35.0 m-20 -87.96 127.75 35.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 11.6 p -82.92 171.61 13.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 110.406 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' ILE . . . . . 0.46 HD13 ' HA ' ' A' ' 51' ' ' ILE . 14.4 mm -45.71 -49.98 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.322 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -50.08 -58.09 9.16 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.538 1.149 . . . . 0.0 111.025 179.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -54.97 -42.78 72.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.44 0.729 . . . . 0.0 109.299 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' LEU . . . . . 0.748 HD13 ' SG ' ' A' ' 45' ' ' CYS . 15.1 tp -61.94 -54.14 45.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.478 ' HE3' HD23 ' A' ' 71' ' ' LEU . 73.5 mttt -48.49 -44.82 36.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 29.9 mttt -51.18 -53.22 36.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.532 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 59.8 mt -55.6 -56.42 20.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.333 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 12.9 mt -44.98 -58.59 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.365 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . 0.959 ' HB1' ' O ' ' A' ' 64' ' ' THR . . . -55.22 -28.68 54.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 179.95 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.532 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -76.46 -39.52 53.06 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.461 1.1 . . . . 0.0 109.321 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . 0.428 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.3 OUTLIER -73.49 -51.4 17.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 110.313 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 39.9 p -74.52 -42.23 59.26 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 110.403 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 116.47 -11.79 16.25 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.467 1.104 . . . . 0.0 110.99 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' THR . . . . . 0.959 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 9.0 p -65.8 179.92 0.79 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 0.771 . . . . 0.0 110.399 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.49 135.56 34.62 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.485 1.116 . . . . 0.0 110.302 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 20.6 p-90 -58.11 -20.13 37.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 107.968 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.4 p-10 -97.18 13.72 28.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.439 1.087 . . . . 0.0 109.296 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 6.7 mttp -134.29 35.13 3.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . 0.826 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 62.7 mt -133.74 123.97 46.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.293 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' VAL . . . . . 0.455 HG12 ' HG3' ' A' ' 72' ' ' LYS . 5.0 t -122.27 128.0 75.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.103 . . . . 0.0 109.269 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.478 HD23 ' HE3' ' A' ' 55' ' ' LYS . 4.5 mm? -107.61 115.17 29.66 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.542 1.151 . . . . 0.0 109.304 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.455 ' HG3' HG12 ' A' ' 70' ' ' VAL . 3.0 mtpm? -124.8 153.27 42.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.521 ' HD3' HD23 ' A' ' 95' ' ' LEU . 5.2 tptp -134.0 104.28 6.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 11.3 m95 65.61 -79.54 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.543 1.152 . . . . 0.0 108.006 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . 0.441 ' N ' ' O ' ' A' ' 73' ' ' LYS . 1.6 t80 -149.24 33.43 0.73 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 110.989 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 4.3 m -119.34 133.25 55.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 0.0 110.382 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.4 mt -96.32 135.16 31.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' PHE . . . . . 0.794 ' CD2' ' CE2' ' A' ' 87' ' ' TYR . 10.1 m-85 -100.49 120.67 40.35 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.456 1.098 . . . . 0.0 110.997 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 32.0 mmtt -80.42 176.86 9.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 109.315 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.7 p-10 -97.32 6.54 48.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 1.1 . . . . 0.0 109.329 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . 0.721 ' CD2' HG23 ' A' ' 82' ' ' VAL . 0.3 OUTLIER -113.32 0.14 14.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.599 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.721 HG23 ' CD2' ' A' ' 81' ' ' HIS . 15.6 t -109.35 118.26 56.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 109.342 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 12.8 p -87.61 -176.67 5.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 109.998 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' LEU . . . . . 0.702 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -75.44 -28.73 59.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.292 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -61.99 -22.97 63.15 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.49 1.119 . . . . 0.0 110.984 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 49.7 m-20 -87.29 -36.53 17.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 0.743 . . . . 0.0 109.285 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' TYR . . . . . 0.794 ' CE2' ' CD2' ' A' ' 78' ' ' PHE . 6.5 m-85 -88.36 -5.73 58.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.132 . . . . 0.0 111.015 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . 0.444 ' N ' ' O ' ' A' ' 84' ' ' LEU . 0.0 OUTLIER 51.74 26.18 3.32 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.481 1.113 . . . . 0.0 110.268 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.702 HD12 HD12 ' A' ' 84' ' ' LEU . 8.1 mt -40.93 133.23 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -95.09 149.38 21.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.634 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -61.32 100.13 0.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.327 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 114.61 27.44 3.3 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.477 1.11 . . . . 0.0 111.015 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' MET . . . . . 0.608 ' SD ' HG23 ' A' ' 89' ' ' ILE . 3.6 ttt -81.03 124.1 28.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 0.767 . . . . 0.0 111.0 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 6.4 m-80 -88.07 117.41 26.93 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 95' ' ' LEU . . . . . 0.521 HD23 ' HD3' ' A' ' 73' ' ' LYS . 3.0 mt -118.49 151.76 37.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.558 1.161 . . . . 0.0 109.298 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . 0.524 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 3.3 mm-40 -76.91 112.18 13.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 110.3 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 97' ' ' LEU . . . . . 0.699 HD12 ' N ' ' A' ' 98' ' ' TYR . 1.4 tp -89.34 125.64 35.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.103 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 98' ' ' TYR . . . . . 0.699 ' N ' HD12 ' A' ' 97' ' ' LEU . 22.8 m-85 -134.96 145.34 48.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 110.999 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 99' ' ' TYR . . . . . 0.578 ' CE1' HD11 ' A' ' 97' ' ' LEU . 32.4 m-85 -107.54 139.21 42.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 110.995 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 10.7 mm100 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 110.323 179.995 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.262 0 CA-C-O 120.474 0.178 . . . . 0.0 110.988 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.8 mptt -76.36 80.41 3.11 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.55 1.156 . . . . 0.0 109.309 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 169.84 -123.58 1.08 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.447 1.092 . . . . 0.0 111.028 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 82.9 p -176.71 166.0 2.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 0.756 . . . . 0.0 109.993 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -155.65 147.98 23.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 0.0 110.023 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -163.97 161.4 22.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.588 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 45.4 t-80 62.78 147.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.588 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 8.8 t-80 57.13 91.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 109.65 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 1.1 m80 65.87 118.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.597 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 4.9 p80 -164.82 97.83 0.76 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.512 1.132 . . . . 0.0 109.609 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 32.9 m80 -78.07 -58.47 3.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 109.633 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 50.66 89.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 0.0 110.022 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 20.1 m 63.69 79.62 0.25 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.05 -179.949 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -111.36 165.93 12.2 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.491 1.119 . . . . 0.0 111.02 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -157.98 -66.35 0.09 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.486 0.757 . . . . 0.0 109.262 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 66.96 121.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.023 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -115.0 171.73 7.48 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.129 . . . . 0.0 109.29 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 2.5 p -110.16 103.99 54.81 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.335 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 109.9 3.02 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.535 1.808 . . . . 0.0 110.977 -179.935 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 3.8 mtt180 -79.67 142.19 35.77 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.456 1.097 . . . . 0.0 110.303 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 143.39 -169.69 25.79 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.544 1.152 . . . . 0.0 111.009 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 7.7 t 53.39 98.83 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.431 0.724 . . . . 0.0 110.002 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -107.47 38.65 2.09 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.52 1.138 . . . . 0.0 110.3 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 171.42 -86.84 0.08 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.471 1.107 . . . . 0.0 110.997 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -130.01 150.58 51.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 0.748 . . . . 0.0 109.248 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -157.64 77.31 0.83 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -80.09 153.44 28.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.378 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' MET . . . . . 0.629 ' HE2' ' O ' ' A' ' 45' ' ' CYS . 0.0 OUTLIER -97.36 136.66 37.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.982 179.987 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . 0.401 HG22 ' HB3' ' A' ' 91' ' ' ASP . 8.1 pt -146.35 159.3 10.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.117 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.409 ' OE1' ' N ' ' A' ' 44' ' ' LYS . 1.3 tt0 -125.02 127.95 47.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.561 HG21 HD21 ' A' ' 54' ' ' LEU . 16.2 m -107.2 174.74 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.117 . . . . 0.0 109.303 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.467 ' CG1' ' HG2' ' A' ' 40' ' ' LYS . 99.5 t -127.24 134.96 64.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.546 1.154 . . . . 0.0 109.257 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.697 ' HB3' HD22 ' A' ' 97' ' ' LEU . 8.7 m -112.56 117.66 32.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 108.303 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 21.7 m-80 -92.11 102.63 15.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 109.245 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -86.68 179.14 6.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.296 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 10.1 mmm-85 -69.77 -24.71 63.56 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 110.299 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.521 ' H ' HD22 ' A' ' 37' ' ' LEU . 2.8 mm? -62.12 -20.26 63.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.3 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 83.96 5.85 87.32 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.56 1.163 . . . . 0.0 111.014 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.33 145.33 25.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 0.75 . . . . 0.0 109.353 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . 0.467 ' HG2' ' CG1' ' A' ' 32' ' ' VAL . 3.8 mttt -88.83 130.13 35.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.584 1.178 . . . . 0.0 109.309 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 24.5 t -116.83 104.54 16.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 0.0 109.328 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 5.2 mtm180 -88.56 133.12 34.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 110.288 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . 0.414 HG22 ' HG3' ' A' ' 61' ' ' GLN . 69.3 t -135.54 139.53 46.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.433 1.083 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . 0.409 ' N ' ' OE1' ' A' ' 30' ' ' GLU . 18.9 mtmt -82.24 139.13 34.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . 0.629 ' O ' ' HE2' ' A' ' 28' ' ' MET . 1.4 p -148.7 173.08 13.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 108.311 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . 0.425 ' OD1' ' CB ' ' A' ' 49' ' ' ASP . 0.2 OUTLIER -123.65 147.79 47.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.292 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 17.0 p -60.94 -26.8 67.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.395 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 5.3 t70 -71.74 -27.7 63.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 109.318 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' ASP . . . . . 0.425 ' CB ' ' OD1' ' A' ' 46' ' ' ASN . 3.0 m-20 -76.68 175.1 9.66 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.125 . . . . 0.0 109.326 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . 0.422 ' O ' ' N ' ' A' ' 53' ' ' ASP . 38.2 p -127.87 161.45 29.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.374 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 39.3 mm -42.02 -44.21 0.96 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.283 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -52.64 -43.75 59.61 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.47 1.106 . . . . 0.0 110.988 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . 0.422 ' N ' ' O ' ' A' ' 50' ' ' THR . 80.8 m-20 -69.11 -28.34 66.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 0.78 . . . . 0.0 109.302 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' LEU . . . . . 0.561 HD21 HG21 ' A' ' 31' ' ' VAL . 56.2 tp -70.39 -50.96 33.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.445 ' HG2' HD23 ' A' ' 71' ' ' LEU . 83.6 mttt -50.29 -45.95 54.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 20.0 mttt -53.95 -51.12 64.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.445 1.09 . . . . 0.0 109.26 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.595 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 23.1 mt -57.35 -56.02 27.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 1.112 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 41.1 mt -45.14 -63.59 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.297 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . 0.786 ' HB2' HD11 ' A' ' 69' ' ' ILE . . . -49.88 -28.23 6.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.595 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -77.75 -40.22 41.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.086 . . . . 0.0 109.321 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . 0.418 ' N ' ' O ' ' A' ' 57' ' ' LEU . 1.2 mm-40 -72.24 -41.67 66.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 110.277 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 45.2 p -83.91 -51.54 7.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.41 1.069 . . . . 0.0 110.395 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . 0.432 ' N ' ' O ' ' A' ' 59' ' ' ALA . . . 125.72 -10.16 7.58 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.535 1.147 . . . . 0.0 111.023 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' THR . . . . . 0.732 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 14.7 p -67.37 -172.16 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 0.776 . . . . 0.0 110.41 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -97.65 136.73 37.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 110.309 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 28.0 p-90 -61.53 -18.84 60.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 107.954 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 3.1 p-10 -98.71 18.47 16.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 6.6 mttm -137.65 35.03 2.44 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 109.273 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . 0.786 HD11 ' HB2' ' A' ' 59' ' ' ALA . 60.8 mt -133.41 124.19 48.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 109.259 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.3 t -120.12 121.72 66.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.263 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.827 HD12 ' HB2' ' A' ' 95' ' ' LEU . 1.8 mm? -103.92 114.69 29.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 3.2 mttm -123.25 148.91 45.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.283 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.442 ' HD3' ' CD1' ' A' ' 95' ' ' LEU . 4.2 tptp -124.33 97.48 5.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 22.1 m95 64.84 -85.12 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.148 . . . . 0.0 107.993 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 8.1 m-85 -121.75 -40.62 2.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.973 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 8.9 m -64.92 152.64 42.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 110.4 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.7 mp -114.32 139.15 41.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.34 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 3.4 m-30 -89.57 107.11 18.89 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.148 . . . . 0.0 111.006 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 79' ' ' LYS . . . . . 0.436 ' HB2' HG23 ' A' ' 82' ' ' VAL . 51.9 mmtt -65.77 157.91 29.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -86.9 -9.01 56.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.356 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 3.6 p-80 -101.14 7.82 43.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.576 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.515 HG11 ' CZ ' ' A' ' 87' ' ' TYR . 85.9 t -112.75 118.59 58.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.324 179.926 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.9 p -70.33 164.38 24.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 109.993 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 84' ' ' LEU . . . . . 0.744 HD23 HD12 ' A' ' 89' ' ' ILE . 1.9 mp -69.47 -37.14 77.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.265 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -61.65 -19.79 58.61 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.463 1.102 . . . . 0.0 110.994 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 70.2 m-20 -81.94 -48.82 11.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 0.752 . . . . 0.0 109.292 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 87' ' ' TYR . . . . . 0.515 ' CZ ' HG11 ' A' ' 82' ' ' VAL . 5.4 m-85 -72.49 -9.52 58.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 0.0 110.975 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 67.02 32.78 6.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 110.255 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.744 HD12 HD23 ' A' ' 84' ' ' LEU . 71.7 mt -58.96 140.28 17.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.365 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 45.9 m-70 -105.04 155.45 18.96 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 109.607 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 91' ' ' ASP . . . . . 0.405 ' O ' ' CG ' ' A' ' 91' ' ' ASP . 12.1 p-10 -65.87 83.9 0.08 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.581 1.176 . . . . 0.0 109.356 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 133.71 43.75 0.13 Allowed Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.464 1.102 . . . . 0.0 111.028 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 93' ' ' MET . . . . . 0.679 ' SD ' HD11 ' A' ' 95' ' ' LEU . 2.5 ttt -95.73 137.13 35.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 0.757 . . . . 0.0 110.968 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 -105.67 105.48 15.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.152 . . . . 0.0 109.343 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 95' ' ' LEU . . . . . 0.827 ' HB2' HD12 ' A' ' 71' ' ' LEU . 0.4 OUTLIER -102.31 152.53 20.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.3 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . 0.515 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 66.7 mt-10 -68.94 109.46 3.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.122 . . . . 0.0 110.274 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 97' ' ' LEU . . . . . 0.697 HD22 ' HB3' ' A' ' 33' ' ' CYS . 4.6 tp -88.53 123.11 32.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.291 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 98' ' ' TYR . . . . . 0.603 ' N ' HD12 ' A' ' 97' ' ' LEU . 18.5 m-85 -139.85 154.12 47.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.416 1.073 . . . . 0.0 111.021 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 25.3 m-85 -115.82 133.53 55.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.598 1.186 . . . . 0.0 110.983 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 23.6 mm-40 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 110.322 -179.997 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 51.6 mmm . . . . . 0 N--CA 1.453 -0.279 0 CA-C-O 120.512 0.196 . . . . 0.0 111.038 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.3 mttt -162.46 172.89 14.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 109.288 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -54.91 128.43 43.29 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.481 1.113 . . . . 0.0 110.987 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 27.3 t -115.03 -58.55 2.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 0.76 . . . . 0.0 109.964 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.3 t -104.37 166.02 10.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 110.004 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 48.0 p-80 -175.44 163.89 3.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.426 1.079 . . . . 0.0 109.606 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 25.5 m170 -99.51 160.09 14.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.624 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 2.3 t-160 -103.06 169.12 8.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 109.615 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -122.99 165.03 17.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.582 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -59.03 158.4 8.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.61 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 4.2 t-80 -141.76 136.23 30.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.59 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 54.7 p -59.89 146.75 41.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 110.008 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 66.9 m -143.56 144.99 32.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 110.026 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -67.01 -69.02 1.47 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.477 1.111 . . . . 0.0 111.056 179.915 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -45.87 108.61 0.14 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 0.773 . . . . 0.0 109.32 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.9 t -104.01 111.49 24.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 109.993 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -94.49 131.09 40.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.266 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.533 HG23 ' O ' ' A' ' 18' ' ' VAL . 27.6 m -141.72 78.18 18.19 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 128.84 11.8 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.496 1.787 . . . . 0.0 111.001 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 62.41 171.15 0.13 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.499 1.124 . . . . 0.0 110.293 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -53.37 112.28 2.25 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.463 1.102 . . . . 0.0 111.032 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 33.9 p -164.03 170.41 16.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 0.771 . . . . 0.0 109.987 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -41.11 114.55 0.5 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 110.296 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 124.86 100.91 1.33 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.49 1.119 . . . . 0.0 111.004 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -159.11 172.96 17.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 0.759 . . . . 0.0 109.308 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -125.16 80.96 1.92 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 109.261 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 3.3 m -85.91 155.26 21.0 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.15 . . . . 0.0 110.453 179.933 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -95.17 126.72 40.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 110.986 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . 0.443 HD11 ' HG ' ' A' ' 84' ' ' LEU . 9.5 pt -138.55 142.68 34.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.335 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.436 ' O ' ' N ' ' A' ' 92' ' ' GLY . 2.3 tt0 -108.14 129.29 55.17 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 110.323 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.414 HG21 HD21 ' A' ' 54' ' ' LEU . 25.7 m -97.89 174.38 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.245 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.439 HG22 ' HG2' ' A' ' 42' ' ' ARG . 86.2 t -133.01 99.41 3.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.783 ' HB3' HD22 ' A' ' 97' ' ' LEU . 56.5 m -77.85 114.16 16.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 108.342 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 3.5 m-80 -84.73 99.9 11.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.581 1.175 . . . . 0.0 109.284 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . 0.41 ' HB3' HD23 ' A' ' 97' ' ' LEU . 46.8 p30 -88.95 175.65 7.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 109.302 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.8 mmp_? -101.03 27.27 6.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 110.27 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 41.1 mt -95.38 -24.68 16.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.282 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 119.82 -37.68 3.03 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.504 1.127 . . . . 0.0 110.99 179.965 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -102.15 142.27 33.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 0.782 . . . . 0.0 109.254 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.2 mtmt -81.03 166.65 20.59 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 20.9 t -130.07 129.57 65.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.108 . . . . 0.0 109.278 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.439 ' HG2' HG22 ' A' ' 32' ' ' VAL . 80.2 mtt180 -109.58 126.46 53.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 110.252 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 79.4 t -126.34 140.12 49.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.0 mttt -87.18 132.86 33.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.546 1.154 . . . . 0.0 109.305 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . 0.695 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.4 p -152.49 173.27 15.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 108.326 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 20.4 m-80 -124.98 164.22 20.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.263 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 29.2 p -68.74 -21.07 64.4 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.128 . . . . 0.0 110.413 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 39.2 t0 -68.9 -26.35 65.05 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.279 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -91.1 135.48 33.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.258 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 51' ' ' ILE . 30.4 p -86.58 163.35 17.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 110.404 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' ILE . . . . . 0.472 HD13 ' HA ' ' A' ' 51' ' ' ILE . 5.2 mm -39.85 -51.45 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -46.89 -55.33 8.45 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.501 1.126 . . . . 0.0 110.988 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -56.95 -40.87 77.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 0.767 . . . . 0.0 109.314 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' LEU . . . . . 0.695 HD13 ' SG ' ' A' ' 45' ' ' CYS . 29.0 tp -60.72 -46.2 91.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.284 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 74.0 mttt -56.41 -41.78 76.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 55.6 mttt -54.38 -55.89 24.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.426 1.079 . . . . 0.0 109.312 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.565 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 46.1 mt -53.1 -56.55 15.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 109.272 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 10.2 mt -44.73 -60.44 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . 0.831 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -50.67 -29.73 11.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.565 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -77.18 -38.5 51.51 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.125 . . . . 0.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 2.6 mm-40 -70.3 -47.07 62.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 110.282 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 36.7 p -76.78 -51.38 11.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 110.42 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 127.08 -19.65 6.04 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.489 1.118 . . . . 0.0 111.011 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 46.3 p -59.2 -151.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 0.779 . . . . 0.0 110.371 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -120.14 151.29 39.29 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 110.26 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 20.8 p-90 -73.01 -16.57 61.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 107.999 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . 0.414 ' OD1' ' C ' ' A' ' 67' ' ' ASN . 40.6 p-10 -99.54 16.7 22.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.258 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -138.93 31.02 2.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.295 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . 0.831 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 62.6 mt -130.61 119.78 46.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 70' ' ' VAL . . . . . 0.428 HG12 ' HG3' ' A' ' 72' ' ' LYS . 11.0 t -115.69 116.25 51.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.27 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 91.8 mt -98.76 115.11 28.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.562 1.164 . . . . 0.0 109.299 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.428 ' HG3' HG12 ' A' ' 70' ' ' VAL . 2.8 mtpm? -125.77 151.61 46.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 109.295 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.651 ' HD3' HD23 ' A' ' 95' ' ' LEU . 14.4 tptm -124.16 106.07 10.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.358 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 11.0 m95 65.99 -78.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 108.027 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . 0.437 ' N ' ' O ' ' A' ' 73' ' ' LYS . 0.9 OUTLIER -151.67 35.3 0.55 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 111.011 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.5 m -123.19 154.23 38.99 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 110.43 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.1 mt -106.22 131.95 54.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.11 . . . . 0.0 109.288 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 3.5 m-30 -103.19 104.51 14.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 0.0 111.024 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 79' ' ' LYS . . . . . 0.409 ' HB2' HG23 ' A' ' 82' ' ' VAL . 2.9 mmtp -53.82 178.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.292 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.9 p30 -92.9 -24.8 18.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 109.279 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . 0.494 ' CG ' ' O ' ' A' ' 81' ' ' HIS . 0.1 OUTLIER -95.37 44.1 1.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.106 . . . . 0.0 109.625 -179.959 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.891 HG11 ' CE2' ' A' ' 87' ' ' TYR . 91.9 t -125.73 112.32 30.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.135 . . . . 0.0 109.333 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 97.5 p -80.21 152.72 29.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 0.0 110.004 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 84' ' ' LEU . . . . . 0.563 HD22 ' H ' ' A' ' 84' ' ' LEU . 2.8 mm? -57.96 -25.11 60.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 109.27 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -77.26 -13.41 83.64 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 60.0 m-20 -82.87 -55.47 4.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 0.774 . . . . 0.0 109.312 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 87' ' ' TYR . . . . . 0.891 ' CE2' HG11 ' A' ' 82' ' ' VAL . 1.8 m-85 -77.37 -6.52 53.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 0.0 111.019 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 11.7 mt-10 66.69 24.46 10.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 110.285 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.464 HD13 HD12 ' A' ' 84' ' ' LEU . 24.5 mt -51.88 139.23 8.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 109.291 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 77.7 m-70 -106.02 158.65 16.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.457 1.098 . . . . 0.0 109.585 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -67.28 100.37 0.8 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 92' ' ' GLY . . . . . 0.436 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 118.83 35.53 0.96 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.465 1.103 . . . . 0.0 110.986 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 8.4 tpp -84.76 147.26 26.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 0.759 . . . . 0.0 111.034 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 8.6 m-80 -111.29 106.56 15.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.502 1.126 . . . . 0.0 109.346 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 95' ' ' LEU . . . . . 0.651 HD23 ' HD3' ' A' ' 73' ' ' LYS . 1.4 mt -112.84 148.02 35.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.458 1.099 . . . . 0.0 109.294 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . 0.567 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 42.0 mt-10 -71.26 108.05 4.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.265 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 97' ' ' LEU . . . . . 0.783 HD22 ' HB3' ' A' ' 33' ' ' CYS . 7.1 tp -88.45 125.41 34.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.562 1.164 . . . . 0.0 109.304 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 98' ' ' TYR . . . . . 0.567 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 30.0 m-85 -133.86 160.28 38.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 111.001 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 32.9 m-85 -120.3 135.54 54.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.458 1.099 . . . . 0.0 111.03 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 20.4 mm-40 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 110.328 179.982 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.9 tmm? . . . . . 0 N--CA 1.453 -0.291 0 CA-C-O 120.474 0.178 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 52.53 67.4 0.99 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.141 . . . . 0.0 109.259 179.948 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 178.14 93.87 0.09 OUTLIER Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.484 1.115 . . . . 0.0 110.964 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.34 -58.22 3.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 0.785 . . . . 0.0 109.986 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.4 ' HB3' ' ND1' ' A' ' 6' ' ' HIS . 0.3 OUTLIER -62.41 148.23 46.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.096 . . . . 0.0 110.001 179.989 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.4 ' ND1' ' HB3' ' A' ' 5' ' ' SER . 22.9 p-80 41.75 76.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 109.571 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 6.2 t-80 -175.38 131.44 0.28 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.608 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -65.95 148.11 52.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.576 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 10.8 m80 -47.12 143.71 3.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.656 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 7.6 t60 -103.15 131.95 49.79 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.49 1.118 . . . . 0.0 109.581 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 5.5 t60 -153.16 98.18 2.26 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.613 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -176.58 80.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.983 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -119.28 85.51 2.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.982 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 161.31 -101.35 0.19 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.481 1.113 . . . . 0.0 110.945 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -119.42 139.57 51.82 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 0.767 . . . . 0.0 109.344 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 60.6 m -52.68 143.77 15.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.033 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 79.88 136.96 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 2.8 m -145.96 156.28 51.37 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.094 . . . . 0.0 109.329 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 121.75 6.76 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.485 1.782 . . . . 0.0 110.974 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 1.8 ttp-105 -119.28 166.54 12.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 110.287 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -66.18 151.75 52.06 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.517 1.136 . . . . 0.0 111.019 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -179.36 174.24 1.03 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 0.777 . . . . 0.0 109.998 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 -50.04 134.61 21.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.348 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -157.39 143.07 9.14 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.52 1.138 . . . . 0.0 110.99 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -81.01 178.52 8.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 0.779 . . . . 0.0 109.283 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -98.65 71.5 1.96 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 6.0 m -87.36 156.82 19.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 110.409 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 1.8 ttm -105.07 135.08 47.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 110.994 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 14.5 pt -137.01 149.39 26.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.341 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -101.03 130.3 47.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 110.311 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 15.4 m -105.47 167.52 3.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 97.8 t -132.01 99.46 3.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.617 ' HB3' HD22 ' A' ' 97' ' ' LEU . 22.4 m -78.84 105.21 10.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 108.275 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 5.4 m-80 -74.9 101.06 4.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . 0.68 ' HB3' HD23 ' A' ' 97' ' ' LEU . 2.1 p30 -94.74 -176.09 3.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.12 . . . . 0.0 109.288 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 7.2 mtm180 -108.92 7.33 25.96 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 110.258 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 6.4 mp -67.2 -25.61 66.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 119.01 -27.68 6.96 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.521 1.138 . . . . 0.0 110.987 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -117.11 143.45 45.78 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 0.749 . . . . 0.0 109.321 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 17.7 mtmt -73.54 156.96 37.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.262 -179.944 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . 0.545 HG23 ' OD2' ' A' ' 35' ' ' ASP . 55.1 t -123.22 118.36 54.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 109.307 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 3.4 mtt180 -100.14 134.27 43.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 110.28 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 55.4 t -135.05 145.54 31.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.116 . . . . 0.0 109.294 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.53 133.8 40.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.535 1.147 . . . . 0.0 109.308 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . 0.497 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.3 p -152.47 173.2 15.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 108.293 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 28.0 m-80 -122.42 164.07 18.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.344 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 70.7 p -68.82 -23.72 64.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 0.0 110.375 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 5.3 t70 -69.04 -27.02 65.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' ASP . . . . . 0.446 ' O ' HD22 ' A' ' 84' ' ' LEU . 31.9 m-20 -88.72 137.05 32.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.307 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 11.4 p -92.37 172.36 8.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 110.412 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 40.5 mm -51.38 -44.33 31.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -51.72 -41.32 50.34 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.488 1.117 . . . . 0.0 111.008 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 59.6 m-20 -76.93 -37.92 54.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 0.761 . . . . 0.0 109.27 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' LEU . . . . . 0.497 HD13 ' SG ' ' A' ' 45' ' ' CYS . 34.0 tp -63.37 -46.87 84.52 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.313 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.585 ' HA ' HD12 ' A' ' 58' ' ' ILE . 79.6 mttt -52.21 -46.38 65.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.276 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 17.3 mttt -51.52 -48.96 62.79 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.288 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.441 ' O ' ' N ' ' A' ' 60' ' ' ALA . 59.4 mt -56.16 -60.67 3.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.255 -179.934 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.585 HD12 ' HA ' ' A' ' 55' ' ' LYS . 8.8 mt -42.69 -55.0 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 109.329 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . 0.61 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -56.83 -37.67 71.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 57' ' ' LEU . . . -67.46 -35.54 79.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 0.0 109.318 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 1.4 mm-40 -73.62 -65.96 0.76 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 0.0 110.319 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 43.5 p -58.02 -46.9 84.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.377 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 116.93 -7.08 17.29 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.524 1.14 . . . . 0.0 111.041 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 55.0 p -65.54 -142.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.513 0.772 . . . . 0.0 110.384 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 3.6 mtt180 -129.27 140.74 51.33 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 110.286 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 16.6 p-90 -61.1 -18.02 55.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.561 1.163 . . . . 0.0 107.982 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 2.7 p30 -100.58 18.45 19.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 16.8 mttt -138.34 30.25 2.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.305 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . 0.61 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 78.9 mt -131.84 117.09 32.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 6.9 t -110.9 123.06 66.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.485 HD13 ' HA ' ' A' ' 71' ' ' LEU . 2.3 mm? -103.51 114.72 29.2 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 2.7 mttt -126.33 148.46 49.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 3.6 tptp -125.09 97.27 5.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 109.257 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 11.4 m95 64.1 -85.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.135 . . . . 0.0 107.99 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 10.0 m-85 -122.24 -40.32 2.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 111.022 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 3.9 m -64.36 150.98 45.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.348 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 4.0 mp -111.27 145.29 17.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 5.9 m-30 -99.51 108.59 21.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 111.027 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 6.2 mmtp -66.1 169.24 7.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -90.93 -19.75 22.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 109.333 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 6.6 p-80 -95.96 26.39 4.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.606 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.521 HG11 ' CZ ' ' A' ' 87' ' ' TYR . 14.4 t -128.15 120.33 53.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.57 1.169 . . . . 0.0 109.329 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 2.6 p -83.92 157.84 21.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 109.981 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 84' ' ' LEU . . . . . 0.767 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -58.29 -36.62 73.58 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.537 1.148 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -57.14 -16.4 19.11 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.482 1.113 . . . . 0.0 110.961 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 6.6 m-20 -83.1 -46.93 12.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 109.31 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 87' ' ' TYR . . . . . 0.521 ' CZ ' HG11 ' A' ' 82' ' ' VAL . 12.2 m-85 -83.25 1.66 39.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 111.026 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER 49.99 28.41 2.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 110.31 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.767 HD12 HD12 ' A' ' 84' ' ' LEU . 48.4 mt -40.54 158.75 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.262 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . 0.418 ' N ' ' CG2' ' A' ' 89' ' ' ILE . 89.7 m-70 -121.56 142.06 50.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.624 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -54.16 120.34 6.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 108.46 -10.78 36.01 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.536 1.148 . . . . 0.0 110.977 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 93' ' ' MET . . . . . 0.407 ' HG3' ' N ' ' A' ' 94' ' ' ASN . 0.7 OUTLIER -40.36 160.28 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 0.771 . . . . 0.0 111.001 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 94' ' ' ASN . . . . . 0.407 ' N ' ' HG3' ' A' ' 93' ' ' MET . 4.3 m-80 -133.69 106.12 7.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.305 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 95' ' ' LEU . . . . . 0.7 HD22 ' N ' ' A' ' 95' ' ' LEU . 0.4 OUTLIER -98.48 159.99 14.58 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . 0.414 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 0.9 OUTLIER -84.22 110.66 18.72 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.122 . . . . 0.0 110.288 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 97' ' ' LEU . . . . . 0.68 HD23 ' HB3' ' A' ' 35' ' ' ASP . 12.6 tp -90.9 127.17 36.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 109.32 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 98' ' ' TYR . . . . . 0.414 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 23.2 m-85 -142.06 137.4 31.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 111.038 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 44.2 m-85 -96.14 137.93 34.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 110.965 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 11.4 mm-40 . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 110.338 179.963 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.7 mtt . . . . . 0 N--CA 1.453 -0.285 0 CA-C-O 120.502 0.191 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -106.1 94.23 5.05 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.271 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 135.2 105.49 0.83 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.484 1.115 . . . . 0.0 110.977 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 77.5 p -163.57 148.21 10.77 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.466 0.745 . . . . 0.0 109.989 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -131.11 155.25 47.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.959 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 3.6 t60 -71.23 169.63 14.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.579 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 60.8 t-80 -105.15 102.45 11.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.609 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -108.93 98.14 7.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.631 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 49.3 p-80 -95.74 119.16 33.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.604 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -148.42 75.81 1.34 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.581 -179.947 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -67.74 -57.93 5.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.608 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 69.46 -69.68 0.16 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.421 1.076 . . . . 0.0 109.952 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 59.91 96.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.987 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -97.11 132.2 10.9 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.498 1.124 . . . . 0.0 111.028 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -159.65 105.88 1.65 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 0.736 . . . . 0.0 109.321 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -136.04 -54.05 0.75 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.983 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.703 ' O ' HG23 ' A' ' 18' ' ' VAL . 1.4 pp -123.63 165.07 17.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.242 -179.946 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.703 HG23 ' O ' ' A' ' 17' ' ' LEU . 0.9 OUTLIER 163.14 -51.68 0.0 OUTLIER Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.098 . . . . 0.0 109.346 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . 0.508 ' CD ' ' N ' ' A' ' 18' ' ' VAL . 18.2 Cg_endo -75.09 61.34 5.72 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.519 1.799 . . . . 0.0 110.984 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -130.95 103.1 6.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.289 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 63.38 -144.92 49.7 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.427 1.079 . . . . 0.0 111.007 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -137.61 92.59 2.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 0.766 . . . . 0.0 110.025 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -129.11 104.25 7.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.309 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 76.17 78.93 0.66 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.493 1.12 . . . . 0.0 110.972 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -111.32 104.88 13.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 0.785 . . . . 0.0 109.288 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . 49.95 70.51 0.49 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.242 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 3.6 m -74.97 154.57 38.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.373 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' MET . . . . . 0.414 ' HG2' ' ND2' ' A' ' 46' ' ' ASN . 0.0 OUTLIER -98.75 126.82 44.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 111.016 179.959 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . 0.43 HD11 ' HG ' ' A' ' 84' ' ' LEU . 9.3 pt -136.5 152.45 29.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.445 ' O ' ' N ' ' A' ' 92' ' ' GLY . 0.8 OUTLIER -108.31 131.65 54.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 110.28 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 18.5 m -105.67 167.5 3.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.296 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.1 t -132.99 119.51 37.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 109.287 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.749 ' SG ' HD21 ' A' ' 71' ' ' LEU . 1.8 m -102.39 117.06 33.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 108.317 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 -83.78 99.74 10.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 8.5 p30 -88.55 174.07 8.29 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.312 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 12.3 mtm180 -98.89 33.63 2.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.11 . . . . 0.0 110.268 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 71.7 mt -104.21 -22.5 13.38 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 0.0 109.292 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 119.38 -41.45 1.98 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.498 1.124 . . . . 0.0 110.985 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.41 146.17 27.96 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 0.788 . . . . 0.0 109.316 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.6 mtmt -87.04 158.39 19.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.283 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 62.4 t -113.9 124.56 70.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 109.331 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 8.4 mtt85 -106.41 127.66 53.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 110.26 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . 0.527 HG21 HG12 ' A' ' 58' ' ' ILE . 95.0 t -132.88 147.67 31.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -95.88 135.08 38.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.114 . . . . 0.0 109.329 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . 0.599 ' SG ' HD23 ' A' ' 54' ' ' LEU . 1.4 p -152.75 172.42 16.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 108.277 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . 0.42 ' O ' HD23 ' A' ' 84' ' ' LEU . 34.9 m-80 -121.46 163.23 19.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 109.322 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 31.3 p -67.28 -17.97 65.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 110.382 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 40.5 t0 -72.37 -25.99 61.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.337 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -88.63 135.74 33.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.302 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . 0.405 ' O ' ' C ' ' A' ' 51' ' ' ILE . 41.4 p -86.69 161.37 18.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 110.369 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' ILE . . . . . 0.502 HD13 ' HA ' ' A' ' 51' ' ' ILE . 6.2 mm -39.82 -41.95 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.334 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -56.37 -65.99 3.17 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.492 1.12 . . . . 0.0 111.019 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -47.0 -42.33 17.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 0.756 . . . . 0.0 109.298 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' LEU . . . . . 0.838 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -57.96 -67.78 0.31 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.287 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.838 ' N ' HD13 ' A' ' 54' ' ' LEU . 63.2 mttt -37.91 -49.58 1.24 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.32 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 7.1 mttt -44.92 -59.13 2.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.581 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 15.3 mt -47.04 -61.35 1.92 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.113 . . . . 0.0 109.333 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.527 HG12 HG21 ' A' ' 43' ' ' VAL . 82.8 mt -46.76 -60.03 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . 0.884 ' HB2' HD12 ' A' ' 69' ' ' ILE . . . -49.11 -25.05 1.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.294 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.581 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -84.11 -35.74 23.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . 0.45 ' N ' ' O ' ' A' ' 58' ' ' ILE . 0.8 OUTLIER -71.79 -41.18 68.62 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.47 1.106 . . . . 0.0 110.314 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 30.8 p -81.61 -50.52 9.25 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.43 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 125.86 -17.34 6.8 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.456 1.098 . . . . 0.0 110.999 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' THR . . . . . 0.415 ' OG1' HD11 ' A' ' 69' ' ' ILE . 50.7 p -59.0 -153.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 0.767 . . . . 0.0 110.394 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 2.7 mtt180 -123.56 134.74 53.8 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.514 1.134 . . . . 0.0 110.33 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 11.2 p-90 -57.06 -27.57 61.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 108.005 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.7 p30 -87.31 10.54 16.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.111 . . . . 0.0 109.253 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 2.9 mmtp -133.83 36.48 3.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.266 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . 0.884 HD12 ' HB2' ' A' ' 59' ' ' ALA . 93.8 mt -140.58 109.21 2.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.544 1.152 . . . . 0.0 109.341 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 70' ' ' VAL . . . . . 0.443 HG12 ' HG3' ' A' ' 72' ' ' LYS . 8.9 t -104.78 134.52 45.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.269 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.749 HD21 ' SG ' ' A' ' 33' ' ' CYS . 19.4 mt -111.94 114.52 27.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.443 ' HG3' HG12 ' A' ' 70' ' ' VAL . 3.9 mtpt -123.83 145.0 49.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.152 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.631 ' CD ' HD23 ' A' ' 95' ' ' LEU . 2.4 tptp -119.14 97.16 5.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 3.6 m95 68.25 -72.98 0.09 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.502 1.126 . . . . 0.0 107.993 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . 0.596 ' CD1' ' N ' ' A' ' 76' ' ' THR . 41.0 p90 -133.85 -44.04 0.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.135 . . . . 0.0 110.985 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . 0.596 ' N ' ' CD1' ' A' ' 75' ' ' TYR . 0.9 OUTLIER -63.14 139.76 58.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.405 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.6 mp -100.81 145.12 11.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 78' ' ' PHE . . . . . 0.604 ' CG ' ' CE2' ' A' ' 87' ' ' TYR . 5.5 m-30 -102.87 113.74 27.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 110.976 -179.929 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 79' ' ' LYS . . . . . 0.482 ' O ' HG21 ' A' ' 51' ' ' ILE . 3.6 mmtp -61.47 -174.74 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.266 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 3.2 p-10 -90.9 -34.66 15.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 109.327 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -89.94 53.63 2.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.411 1.069 . . . . 0.0 109.559 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 1.046 HG11 ' CE2' ' A' ' 87' ' ' TYR . 76.8 t -128.59 114.31 33.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 109.282 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 83.8 p -81.67 146.79 29.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.98 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 84' ' ' LEU . . . . . 0.608 HD22 ' H ' ' A' ' 84' ' ' LEU . 2.7 mm? -54.32 -24.5 19.45 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.541 1.151 . . . . 0.0 109.283 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -77.94 -15.02 81.7 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.497 1.123 . . . . 0.0 110.98 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 92.1 m-20 -77.55 -56.76 4.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 0.765 . . . . 0.0 109.266 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 87' ' ' TYR . . . . . 1.046 ' CE2' HG11 ' A' ' 82' ' ' VAL . 4.9 m-85 -81.19 -6.16 58.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 111.024 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 67.47 24.05 8.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 0.0 110.311 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.461 HD12 ' CD1' ' A' ' 84' ' ' LEU . 57.3 mt -49.34 130.44 7.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.485 1.116 . . . . 0.0 109.254 -179.935 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . 0.421 ' CE1' ' O ' ' A' ' 91' ' ' ASP . 0.0 OUTLIER -93.33 164.03 13.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.63 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 91' ' ' ASP . . . . . 0.421 ' O ' ' CE1' ' A' ' 90' ' ' HIS . 2.7 t0 -70.94 92.31 0.91 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.285 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 92' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 124.0 39.99 0.47 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.495 1.122 . . . . 0.0 110.976 179.942 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 93' ' ' MET . . . . . 0.443 ' CB ' HG23 ' A' ' 89' ' ' ILE . 8.1 tpp -87.64 141.69 28.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 0.775 . . . . 0.0 110.982 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 12.1 m-80 -106.98 107.0 17.8 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 95' ' ' LEU . . . . . 0.631 HD23 ' CD ' ' A' ' 73' ' ' LYS . 1.1 mt -112.33 148.54 34.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . 0.51 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 3.9 mm-40 -70.55 110.49 5.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.293 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 97' ' ' LEU . . . . . 0.711 HD12 ' N ' ' A' ' 98' ' ' TYR . 1.4 tp -88.33 123.49 32.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 98' ' ' TYR . . . . . 0.711 ' N ' HD12 ' A' ' 97' ' ' LEU . 25.1 m-85 -132.02 146.27 51.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 110.933 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 99' ' ' TYR . . . . . 0.516 ' CE1' HD11 ' A' ' 97' ' ' LEU . 41.4 m-85 -110.66 132.32 54.29 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 111.022 179.932 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 37.3 mm-40 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.272 -179.965 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 17.3 mtt . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.446 0.165 . . . . 0.0 111.023 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 7.4 mttp -107.85 131.93 53.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 109.305 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 159.52 -97.7 0.16 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.512 1.133 . . . . 0.0 110.981 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -92.9 -58.25 2.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 0.762 . . . . 0.0 110.004 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.75 -59.13 0.56 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 110.023 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 40.76 75.57 0.08 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.117 . . . . 0.0 109.636 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . 0.426 ' CD2' ' C ' ' A' ' 7' ' ' HIS . 1.4 t-160 -90.27 -63.43 1.28 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.584 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 26.1 t60 -141.95 158.23 44.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.628 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 15.3 m-70 59.21 166.26 0.05 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.557 179.942 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 6.8 m-70 -114.63 -74.74 0.61 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.585 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 60.09 70.99 0.59 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.615 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -152.21 110.22 3.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 110.01 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -149.36 148.67 29.78 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 1.139 . . . . 0.0 110.012 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -113.03 170.78 13.53 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.497 1.123 . . . . 0.0 110.995 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . 57.2 175.48 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 0.791 . . . . 0.0 109.275 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -116.02 167.94 10.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.554 1.159 . . . . 0.0 109.992 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 66.62 81.12 0.21 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 69.3 t -83.37 114.32 52.4 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.544 1.153 . . . . 0.0 109.273 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 172.92 15.41 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.504 1.792 . . . . 0.0 111.026 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.86 159.32 44.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -101.51 -173.82 28.37 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.561 1.163 . . . . 0.0 110.99 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 60.1 p -115.46 -51.68 2.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 0.766 . . . . 0.0 110.022 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 11.1 tm-20 60.73 153.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.321 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 158.63 161.87 11.42 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.529 1.143 . . . . 0.0 111.046 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . 59.21 167.72 0.06 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 0.771 . . . . 0.0 109.281 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -123.62 79.2 1.67 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.33 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 3.8 m -81.81 155.12 25.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 110.418 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' MET . . . . . 0.428 ' CE ' ' N ' ' A' ' 45' ' ' CYS . 0.0 OUTLIER -95.98 134.32 39.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 111.015 -179.973 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 8.1 pt -142.45 139.27 29.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.135 . . . . 0.0 109.313 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -98.28 124.07 42.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 110.28 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.517 HG21 HD21 ' A' ' 54' ' ' LEU . 17.1 m -96.07 167.83 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.28 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.651 HG22 ' HG2' ' A' ' 42' ' ' ARG . 91.3 t -132.53 114.31 22.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.541 1.151 . . . . 0.0 109.298 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 2.2 m -92.12 101.38 13.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 108.3 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 4.6 m-80 -74.15 99.03 3.27 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.471 1.107 . . . . 0.0 109.351 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . 0.738 ' HB3' HD12 ' A' ' 97' ' ' LEU . 6.1 p30 -104.02 179.19 4.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.265 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 11.6 mmm180 -102.0 3.97 39.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 1.141 . . . . 0.0 110.251 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.452 ' N ' ' OD1' ' A' ' 35' ' ' ASP . 37.6 mt -62.13 -14.75 40.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.283 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 108.02 -27.98 13.17 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.53 1.144 . . . . 0.0 111.031 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -121.74 151.4 40.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 0.761 . . . . 0.0 109.297 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.5 mtmp? -83.11 156.07 23.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.143 . . . . 0.0 109.319 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 72.0 t -119.15 101.47 11.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.128 . . . . 0.0 109.302 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.651 ' HG2' HG22 ' A' ' 32' ' ' VAL . 12.1 mtt-85 -90.43 134.74 34.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 73.4 t -135.36 142.73 38.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.122 . . . . 0.0 109.303 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . 0.409 ' HD2' ' HE1' ' A' ' 28' ' ' MET . 0.0 OUTLIER -100.28 125.77 46.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.354 179.953 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . 0.907 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.5 p -144.68 173.22 12.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 0.0 108.256 -179.927 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . 0.424 ' ND2' ' HG2' ' A' ' 28' ' ' MET . 30.7 m120 -106.83 158.88 16.66 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 1.104 . . . . 0.0 109.268 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 29.9 p -68.06 -20.77 65.0 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.561 1.163 . . . . 0.0 110.422 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -68.94 -27.48 65.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' ASP . . . . . 0.783 ' O ' HD12 ' A' ' 84' ' ' LEU . 0.3 OUTLIER -87.13 134.05 33.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.334 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 51' ' ' ILE . 33.3 p -86.81 162.25 17.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.449 1.093 . . . . 0.0 110.425 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' ILE . . . . . 0.401 ' C ' ' O ' ' A' ' 50' ' ' THR . 45.0 mm -40.38 -48.17 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.275 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -49.2 -55.28 12.67 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.51 1.131 . . . . 0.0 110.987 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 39.3 m-20 -61.03 -33.57 73.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 0.753 . . . . 0.0 109.347 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' LEU . . . . . 0.907 HD13 ' SG ' ' A' ' 45' ' ' CYS . 38.0 tp -67.95 -53.95 22.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.355 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.483 ' HA ' HD12 ' A' ' 58' ' ' ILE . 61.6 mttt -45.56 -36.15 4.45 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.305 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 6.3 mttt -59.54 -51.96 67.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.504 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 32.7 mt -55.18 -53.32 57.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.147 . . . . 0.0 109.274 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.483 HD12 ' HA ' ' A' ' 55' ' ' LYS . 14.4 mt -48.08 -59.41 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 109.291 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . 0.807 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -53.78 -29.01 38.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.504 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -76.95 -38.33 53.51 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.131 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . 0.426 ' N ' ' O ' ' A' ' 57' ' ' LEU . 1.1 mm100 -72.1 -48.68 42.18 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.286 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 36.6 p -76.7 -42.12 42.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.399 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 114.73 -5.96 22.48 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.478 1.112 . . . . 0.0 110.948 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' THR . . . . . 0.546 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 20.4 p -71.49 -166.69 0.2 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 0.743 . . . . 0.0 110.402 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -105.23 136.46 44.71 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.157 . . . . 0.0 110.319 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 21.4 p-90 -58.72 -21.78 55.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 107.994 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 30.9 p30 -96.73 20.22 11.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.152 . . . . 0.0 109.317 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 1.3 mtmt -139.34 28.99 2.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.572 1.17 . . . . 0.0 109.294 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . 0.807 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 52.4 mt -132.99 119.32 36.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 0.0 109.3 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 70' ' ' VAL . . . . . 0.468 HG11 ' CE ' ' A' ' 72' ' ' LYS . 15.0 t -114.47 123.81 70.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.35 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.434 HD23 ' HA ' ' A' ' 71' ' ' LEU . 21.5 mt -106.57 114.38 28.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.115 . . . . 0.0 109.285 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.468 ' CE ' HG11 ' A' ' 70' ' ' VAL . 79.6 mttt -114.62 159.64 20.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.51 ' HD3' HD23 ' A' ' 95' ' ' LEU . 14.5 tptm -132.17 94.86 3.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 0.0 109.306 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER 70.65 -71.6 0.13 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 108.037 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -136.94 -44.56 0.57 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 110.989 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.8 m -65.06 147.31 53.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.403 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.4 mp -104.49 139.81 24.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.551 1.157 . . . . 0.0 109.292 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 6.2 m-30 -89.82 116.68 28.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 111.003 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 13.4 mmtt -66.62 172.1 4.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 12.0 p-10 -96.68 4.25 51.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 2.6 p-80 -117.87 26.38 9.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.582 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.898 HG11 ' CE2' ' A' ' 87' ' ' TYR . 47.9 t -121.6 130.27 74.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.508 1.13 . . . . 0.0 109.252 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.404 ' OG ' ' OD2' ' A' ' 86' ' ' ASP . 30.2 p -82.23 146.8 29.31 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.46 1.1 . . . . 0.0 110.041 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 84' ' ' LEU . . . . . 0.814 HD23 HD13 ' A' ' 89' ' ' ILE . 1.2 mp -59.81 -26.85 66.09 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 109.271 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -73.49 -24.83 74.08 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.482 1.114 . . . . 0.0 110.972 -179.928 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . 0.404 ' OD2' ' OG ' ' A' ' 83' ' ' SER . 59.7 m-20 -69.99 -52.62 22.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 0.75 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 87' ' ' TYR . . . . . 0.898 ' CE2' HG11 ' A' ' 82' ' ' VAL . 5.0 m-85 -74.54 -1.13 20.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 65.18 21.56 12.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.273 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.814 HD13 HD23 ' A' ' 84' ' ' LEU . 84.2 mt -43.25 133.93 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 69.8 m-70 -104.0 161.23 14.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.595 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -72.68 109.43 6.3 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 110.94 -7.53 29.37 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.545 1.153 . . . . 0.0 110.96 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 93' ' ' MET . . . . . 0.989 ' SD ' HD21 ' A' ' 95' ' ' LEU . 2.0 ttt -50.03 128.24 18.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 0.754 . . . . 0.0 110.998 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 3.6 m-80 -91.47 132.44 36.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 95' ' ' LEU . . . . . 0.989 HD21 ' SD ' ' A' ' 93' ' ' MET . 0.5 OUTLIER -133.81 150.63 51.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.255 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . 0.478 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 65.2 mm-40 -68.86 112.15 5.36 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 110.314 179.925 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 97' ' ' LEU . . . . . 0.738 HD12 ' HB3' ' A' ' 35' ' ' ASP . 1.7 tm? -93.3 140.17 29.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.25 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 98' ' ' TYR . . . . . 0.734 ' H ' HD22 ' A' ' 97' ' ' LEU . 25.9 m-85 -150.33 163.16 39.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.562 1.164 . . . . 0.0 111.035 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 99' ' ' TYR . . . . . 0.433 ' CZ ' HD11 ' A' ' 97' ' ' LEU . 28.5 m-85 -126.49 143.75 51.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.171 . . . . 0.0 111.014 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 27.7 mm-40 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 110.284 -179.981 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.4 ptt? . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.495 0.188 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.8 mptt 65.21 158.43 0.1 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 109.257 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -164.81 -161.58 14.08 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.528 1.143 . . . . 0.0 110.964 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 79.8 p -141.73 169.74 17.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 0.754 . . . . 0.0 110.023 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -156.41 167.4 30.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.987 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -132.04 173.13 11.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 109.604 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -134.27 128.77 34.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.599 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -176.6 105.38 0.06 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.63 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 2.8 t60 -173.02 155.79 3.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.158 . . . . 0.0 109.587 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 4.0 t60 -155.54 152.94 29.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 0.0 109.593 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -165.96 124.41 1.55 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.499 1.124 . . . . 0.0 109.58 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -132.54 111.13 10.98 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.119 . . . . 0.0 110.004 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.79 161.53 28.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.105 . . . . 0.0 110.007 -179.95 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -103.94 141.45 15.26 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.576 1.172 . . . . 0.0 111.001 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -79.89 141.14 36.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 0.742 . . . . 0.0 109.314 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 23.0 p -82.9 133.4 35.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.035 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -66.67 169.16 8.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 109.274 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 98.4 t -86.5 113.84 54.68 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 -45.13 0.29 Allowed 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.526 1.803 . . . . 0.0 110.992 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 5.5 mpt_? -118.92 138.73 52.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.14 . . . . 0.0 110.271 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -124.12 148.25 16.73 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.509 1.131 . . . . 0.0 110.989 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 179.66 161.32 0.86 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 0.745 . . . . 0.0 110.007 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -87.03 129.74 34.77 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 0.0 110.314 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 90.15 82.49 1.36 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.511 1.132 . . . . 0.0 111.005 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -126.48 136.16 52.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 0.784 . . . . 0.0 109.304 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -139.31 91.62 2.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 109.323 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . 0.4 ' O ' HG23 ' A' ' 47' ' ' THR . 2.1 m -95.54 152.68 18.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 110.459 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' MET . . . . . 0.468 ' CE ' ' HB3' ' A' ' 44' ' ' LYS . 0.0 OUTLIER -89.43 133.99 34.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 110.981 -179.94 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . 0.465 ' CB ' ' HB3' ' A' ' 91' ' ' ASP . 2.9 pt -151.61 137.07 11.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.344 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -94.6 135.05 36.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.133 . . . . 0.0 110.327 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 11.5 m -106.07 157.6 6.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 89.0 t -118.7 139.72 45.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.824 ' SG ' HD11 ' A' ' 71' ' ' LEU . 2.2 m -125.66 119.48 28.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 108.299 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 35.1 m-80 -95.97 107.55 19.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.284 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -93.42 -177.45 4.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 2.4 mmt-85 -61.4 -38.14 86.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 110.275 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.518 ' H ' HD22 ' A' ' 37' ' ' LEU . 2.8 mm? -62.19 -21.62 65.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 87.67 -12.44 63.4 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.485 1.116 . . . . 0.0 110.996 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.48 137.51 58.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.439 0.729 . . . . 0.0 109.31 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.6 mttp -90.97 112.69 24.68 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.323 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 69.6 t -96.37 100.43 10.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.455 1.097 . . . . 0.0 109.255 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.96 125.83 35.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.262 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 70.6 t -129.22 139.54 51.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . 0.468 ' HB3' ' CE ' ' A' ' 28' ' ' MET . 26.3 mttt -89.5 133.13 34.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.327 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . 0.465 ' SG ' HD23 ' A' ' 54' ' ' LEU . 1.2 p -152.47 170.68 19.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 108.285 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 33.4 m120 -112.39 156.18 22.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.544 1.153 . . . . 0.0 109.314 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . 0.4 HG23 ' O ' ' A' ' 27' ' ' THR . 20.2 p -69.26 -19.24 63.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 110.421 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 3.3 t0 -69.82 -27.46 64.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 109.331 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 25.9 m-20 -81.53 161.24 23.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.28 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 33.8 p -110.5 160.35 16.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.388 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' ILE . . . . . 0.552 HG22 ' HD2' ' A' ' 55' ' ' LYS . 22.4 mm -40.06 -42.07 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.441 1.088 . . . . 0.0 109.278 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -54.12 -68.25 1.75 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.546 1.154 . . . . 0.0 111.005 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -51.24 -34.5 32.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 0.782 . . . . 0.0 109.324 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' LEU . . . . . 0.871 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.7 OUTLIER -65.64 -66.87 0.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.092 . . . . 0.0 109.288 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.871 ' N ' HD13 ' A' ' 54' ' ' LEU . 69.2 mttt -37.76 -44.4 0.73 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.585 1.178 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 10.2 mttt -50.23 -54.62 19.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.289 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.538 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 20.8 mt -50.05 -59.44 3.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 0.0 109.329 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.563 ' CD1' HD11 ' A' ' 54' ' ' LEU . 47.9 mt -46.48 -59.97 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.402 1.064 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . 0.791 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -53.81 -26.72 25.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.538 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -79.48 -35.08 40.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . 0.412 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.5 OUTLIER -78.41 -47.18 18.12 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.511 1.132 . . . . 0.0 110.305 179.974 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 16.5 p -75.94 -28.84 58.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.396 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 101.28 -7.65 56.66 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.489 1.118 . . . . 0.0 110.97 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' THR . . . . . 0.674 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 6.5 p -72.52 -176.75 2.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 0.773 . . . . 0.0 110.426 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.69 143.02 28.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.125 . . . . 0.0 110.261 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 23.9 p-90 -65.83 -20.72 66.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 107.969 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . 0.415 ' OD1' ' C ' ' A' ' 67' ' ' ASN . 46.9 p30 -93.63 13.85 20.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 8.0 mtmm -134.05 33.0 3.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . 0.791 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 90.2 mt -133.41 116.91 26.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 109.354 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.5 t -117.24 117.93 56.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 109.304 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.824 HD11 ' SG ' ' A' ' 33' ' ' CYS . 3.6 mm? -99.05 114.57 27.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.103 . . . . 0.0 109.281 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.6 mtpt -120.83 147.58 45.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.309 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.982 ' HD3' HD23 ' A' ' 95' ' ' LEU . 4.7 tptt -122.38 95.39 4.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.338 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 29.2 m95 66.71 -75.7 0.05 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 108.009 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . 0.459 ' N ' ' O ' ' A' ' 73' ' ' LYS . 8.6 t80 -132.63 -43.26 0.92 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 110.951 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.7 m -63.01 144.01 57.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 110.442 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.5 mp -105.19 152.12 7.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.284 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 5.3 m-30 -104.27 121.28 43.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 110.991 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.28 176.07 2.41 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.512 1.132 . . . . 0.0 109.331 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -95.81 -23.94 16.7 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.3 p-80 -101.28 36.52 1.98 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.594 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.6 HG11 ' CE2' ' A' ' 87' ' ' TYR . 57.4 t -127.84 108.99 18.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 82.9 p -67.75 159.81 29.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.155 . . . . 0.0 110.023 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 84' ' ' LEU . . . . . 0.612 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -68.46 -29.23 67.82 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.481 1.113 . . . . 0.0 109.322 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -69.71 -10.06 63.38 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.473 1.108 . . . . 0.0 110.981 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 37.4 m-20 -92.89 -31.19 15.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 0.793 . . . . 0.0 109.303 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 87' ' ' TYR . . . . . 0.6 ' CE2' HG11 ' A' ' 82' ' ' VAL . 2.3 m-85 -91.81 -8.37 46.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 110.984 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER 63.52 36.58 11.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.57 1.169 . . . . 0.0 110.265 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.612 HD12 HD12 ' A' ' 84' ' ' LEU . 51.4 mt -63.59 148.99 11.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 62.1 m-70 -113.1 135.78 53.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 109.565 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 91' ' ' ASP . . . . . 0.465 ' HB3' ' CB ' ' A' ' 29' ' ' ILE . 0.4 OUTLIER -54.09 105.82 0.16 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.243 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 114.87 19.45 6.02 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.45 1.094 . . . . 0.0 110.957 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 93' ' ' MET . . . . . 0.512 ' SD ' HD21 ' A' ' 95' ' ' LEU . 3.4 ttt -77.06 143.99 38.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 0.766 . . . . 0.0 110.995 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 8.1 m-80 -102.32 122.87 45.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 95' ' ' LEU . . . . . 0.982 HD23 ' HD3' ' A' ' 73' ' ' LYS . 1.0 OUTLIER -126.66 160.52 30.51 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.133 . . . . 0.0 109.243 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 1.2 mp0 -83.65 116.85 22.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.494 1.121 . . . . 0.0 110.329 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 97' ' ' LEU . . . . . 0.765 HD22 ' HB3' ' A' ' 33' ' ' CYS . 8.8 tp -94.36 126.71 39.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 98' ' ' TYR . . . . . . . . . . . . . 21.2 m-85 -135.7 141.11 44.88 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.438 1.086 . . . . 0.0 111.017 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 37.7 m-85 -103.85 136.49 43.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.112 . . . . 0.0 110.973 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 18.3 mm-40 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 110.291 179.978 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 CA-C-O 120.486 0.184 . . . . 0.0 111.026 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.8 mptt -138.76 174.81 10.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.321 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 178.48 150.33 8.69 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.577 1.173 . . . . 0.0 111.046 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -165.19 161.36 19.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.458 0.74 . . . . 0.0 110.009 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 94.8 p -148.46 170.96 16.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.971 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -178.06 140.78 0.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 109.569 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 3.0 m-70 -171.39 109.12 0.28 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 0.0 109.616 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -133.12 165.82 23.88 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.444 1.09 . . . . 0.0 109.542 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 1.6 t-80 63.7 117.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.619 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -161.57 136.64 7.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.609 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 2.2 m170 65.72 149.19 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.477 1.111 . . . . 0.0 109.624 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.5 m -101.79 166.34 10.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 110.024 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -108.15 -58.24 2.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 109.978 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 174.83 158.1 17.96 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.464 1.102 . . . . 0.0 110.979 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -161.92 -62.67 0.05 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 0.754 . . . . 0.0 109.303 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 77.4 p -42.05 146.3 0.3 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.996 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 5.1 mt -159.94 68.78 0.4 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.125 . . . . 0.0 109.283 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 68.9 t 55.85 91.2 0.08 OUTLIER Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.31 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 167.81 26.23 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.513 1.797 . . . . 0.0 110.995 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . 0.432 ' HB3' ' NH1' ' A' ' 20' ' ' ARG . 0.0 OUTLIER -150.55 53.1 0.89 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.553 1.158 . . . . 0.0 110.328 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 55.32 83.05 0.05 OUTLIER Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.461 1.101 . . . . 0.0 110.988 -179.945 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 16.1 p -164.45 160.53 20.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 0.767 . . . . 0.0 110.018 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 8.0 mt-10 -80.95 95.25 6.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 110.312 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -173.31 -65.94 0.05 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.514 1.134 . . . . 0.0 111.02 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -51.02 100.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 0.78 . . . . 0.0 109.319 179.929 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -150.79 79.23 1.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.448 1.093 . . . . 0.0 109.284 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -93.69 153.55 18.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.383 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -97.08 129.54 44.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 110.998 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 4.7 pt -143.55 144.06 23.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -104.38 129.62 52.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 110.288 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 35.8 m -100.2 175.12 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 94.7 t -132.95 116.82 27.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 109.282 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.644 ' HB3' HD22 ' A' ' 97' ' ' LEU . 1.8 m -95.99 107.88 20.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 108.307 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.7 m-80 -77.47 99.93 5.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . 0.568 ' HB3' HD23 ' A' ' 97' ' ' LEU . 1.6 p30 -89.43 173.66 8.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.315 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 26.1 mmm180 -97.47 20.1 12.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 110.288 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 32.1 mt -88.69 -25.6 22.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.15 . . . . 0.0 109.313 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 119.19 -33.7 4.6 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.556 1.16 . . . . 0.0 111.023 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.78 139.85 40.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 0.754 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -78.94 165.88 22.99 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 0.0 109.302 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 29.4 t -130.14 125.87 60.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 23.1 mtt180 -103.76 134.6 46.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 110.301 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . 0.418 HG11 ' HB3' ' A' ' 57' ' ' LEU . 57.1 t -133.8 138.34 50.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 109.314 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.19 132.84 34.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.325 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.3 p -152.52 172.94 15.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 108.315 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 15.4 m-80 -122.84 163.33 20.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.11 . . . . 0.0 109.281 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 18.1 p -73.54 -21.49 60.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 110.427 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -70.81 -26.89 63.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 0.0 109.309 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 21.2 m-20 -82.29 159.42 23.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 21.0 p -108.81 161.96 14.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.112 . . . . 0.0 110.406 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' ILE . . . . . 0.507 HG22 ' HD2' ' A' ' 55' ' ' LYS . 19.8 mm -44.66 -34.68 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -58.26 -55.72 29.12 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.513 1.133 . . . . 0.0 110.972 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -63.95 -29.31 70.48 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.53 0.782 . . . . 0.0 109.311 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' LEU . . . . . 0.493 HD23 HD13 ' A' ' 51' ' ' ILE . 24.3 tp -69.47 -58.49 3.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 109.269 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.507 ' HD2' HG22 ' A' ' 51' ' ' ILE . 52.6 mttt -43.59 -50.69 7.25 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.103 . . . . 0.0 109.303 -179.94 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 4.4 mttm -47.97 -58.46 4.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 179.943 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.551 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 13.3 mt -42.69 -63.57 0.76 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 5.5 mt -42.01 -64.31 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.132 . . . . 0.0 109.302 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . 0.795 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -49.63 -33.36 15.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.118 . . . . 0.0 109.365 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.551 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -72.69 -35.46 67.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . 0.434 ' N ' ' O ' ' A' ' 57' ' ' LEU . 1.7 mm100 -77.37 -53.4 7.72 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.493 1.121 . . . . 0.0 110.323 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 48.4 p -71.63 -39.84 70.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.389 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . 0.432 ' N ' ' O ' ' A' ' 59' ' ' ALA . . . 110.02 -1.47 30.03 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.513 1.133 . . . . 0.0 110.995 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' THR . . . . . 0.639 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 18.4 p -75.11 -167.04 0.55 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 0.784 . . . . 0.0 110.41 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 1.1 mpp_? -105.88 133.75 50.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 110.31 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 66' ' ' TRP . . . . . 0.4 ' HA ' HD12 ' A' ' 69' ' ' ILE . 15.1 p-90 -58.48 -23.23 57.33 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 7.8 p30 -88.6 3.15 51.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.158 . . . . 0.0 109.279 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 3.2 mmmt -126.45 35.74 4.6 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . 0.795 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 64.3 mt -136.9 120.97 23.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.269 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 70' ' ' VAL . . . . . 0.624 HG11 ' HE3' ' A' ' 72' ' ' LYS . 3.2 t -118.4 125.29 74.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.554 1.159 . . . . 0.0 109.315 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.609 HD11 ' SG ' ' A' ' 33' ' ' CYS . 3.9 mm? -103.32 114.8 29.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.624 ' HE3' HG11 ' A' ' 70' ' ' VAL . 51.6 mttt -121.43 147.37 45.82 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.565 1.165 . . . . 0.0 109.308 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.532 ' HD3' HD23 ' A' ' 95' ' ' LEU . 8.0 tptt -123.74 97.9 5.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 21.8 m95 64.68 -83.16 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . 0.495 ' CD1' ' N ' ' A' ' 76' ' ' THR . 46.0 p90 -124.12 -40.31 2.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 111.029 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . 0.495 ' N ' ' CD1' ' A' ' 75' ' ' TYR . 1.2 m -63.22 154.27 31.92 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 110.425 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.7 mp -118.26 144.43 26.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 78' ' ' PHE . . . . . 0.427 ' CD1' ' CE2' ' A' ' 87' ' ' TYR . 8.0 m-30 -99.88 130.29 46.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 110.994 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 30.0 mmtt -70.82 175.81 4.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.085 . . . . 0.0 109.315 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -97.54 1.42 48.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.5 p-80 -132.33 43.83 2.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.592 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.558 HG11 ' CE2' ' A' ' 87' ' ' TYR . 16.9 t -127.7 127.51 68.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 60.2 p -76.86 151.27 35.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.963 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 84' ' ' LEU . . . . . 0.679 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -61.89 -31.28 71.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.255 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -67.73 -14.36 65.03 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.49 1.119 . . . . 0.0 111.053 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 79.0 m-20 -78.27 -42.6 30.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 0.754 . . . . 0.0 109.291 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 87' ' ' TYR . . . . . 0.558 ' CE2' HG11 ' A' ' 82' ' ' VAL . 11.0 m-85 -89.2 7.44 35.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 111.016 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 26.5 mt-10 53.6 36.25 23.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 110.259 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.679 HD12 HD12 ' A' ' 84' ' ' LEU . 96.8 mt -61.01 152.7 5.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.154 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 32.0 m-70 -111.76 -177.61 3.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 109.613 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -93.95 101.23 13.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 116.22 12.74 8.81 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.508 1.13 . . . . 0.0 111.016 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 93' ' ' MET . . . . . 0.584 ' SD ' HD21 ' A' ' 95' ' ' LEU . 3.6 ttt -62.13 151.93 34.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 0.768 . . . . 0.0 111.027 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 94' ' ' ASN . . . . . 0.418 ' N ' ' HG2' ' A' ' 93' ' ' MET . 6.7 m-80 -111.54 122.35 47.6 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 95' ' ' LEU . . . . . 0.584 HD21 ' SD ' ' A' ' 93' ' ' MET . 0.9 OUTLIER -122.87 170.02 10.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.268 179.988 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . 0.403 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 4.9 mm-40 -97.92 112.3 24.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 110.348 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 97' ' ' LEU . . . . . 0.644 HD22 ' HB3' ' A' ' 33' ' ' CYS . 3.9 tp -89.52 129.1 36.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.277 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 98' ' ' TYR . . . . . 0.48 ' N ' HD12 ' A' ' 97' ' ' LEU . 20.4 m-85 -138.42 147.97 43.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.084 . . . . 0.0 110.996 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 50.1 m-85 -110.06 136.98 48.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.138 . . . . 0.0 110.981 -179.942 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 14.3 mm100 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.298 179.978 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.529 0.204 . . . . 0.0 110.988 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -131.73 153.37 50.13 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.521 1.138 . . . . 0.0 109.265 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -170.18 165.82 39.09 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.513 1.133 . . . . 0.0 110.988 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 25.4 p -66.51 163.02 19.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 0.768 . . . . 0.0 109.987 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.52 162.56 6.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 110.032 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -129.24 90.65 3.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.619 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 31.0 m80 -58.85 173.11 0.46 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.618 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 4.9 p-80 -161.04 154.75 22.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.595 179.941 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 4.2 t-80 -74.45 115.74 14.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 109.589 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -80.63 -62.54 1.64 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 0.0 109.591 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 41.8 t-80 55.21 101.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 109.601 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -174.31 116.31 0.21 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.996 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -126.82 153.33 45.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.994 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 78.69 161.6 19.94 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.508 1.13 . . . . 0.0 111.02 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -171.43 115.12 0.39 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 0.756 . . . . 0.0 109.29 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -178.15 90.71 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.961 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -148.89 150.09 32.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 3.8 m -110.78 154.83 43.09 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.312 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -45.48 0.28 Allowed 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.458 1.768 . . . . 0.0 110.976 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 62.38 83.57 0.15 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.107 . . . . 0.0 110.311 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 82.09 96.88 0.48 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.534 1.146 . . . . 0.0 110.996 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 78.7 p -122.42 133.32 54.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 0.744 . . . . 0.0 109.983 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.6 mp0 61.77 145.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.271 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -83.68 -85.57 0.87 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.53 1.144 . . . . 0.0 111.008 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -94.59 76.74 3.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 0.774 . . . . 0.0 109.313 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -169.78 80.51 0.11 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.272 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -72.72 153.36 41.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.419 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' MET . . . . . 0.415 ' HB2' ' HE3' ' A' ' 28' ' ' MET . 1.4 ttm -105.99 130.32 53.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 110.992 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 20.7 pt -139.07 146.38 26.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.404 ' O ' ' N ' ' A' ' 92' ' ' GLY . 2.3 tt0 -99.06 127.92 45.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.301 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 15.7 m -100.57 161.72 3.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 60.0 t -127.21 128.35 70.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.477 1.111 . . . . 0.0 109.264 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 33.4 m -116.36 134.61 54.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 108.265 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 41.3 m-80 -110.04 99.92 8.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 3.7 p30 -81.79 179.19 7.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.5 mmm180 -62.67 -32.51 73.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 110.268 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.482 ' N ' HD22 ' A' ' 37' ' ' LEU . 3.0 mm? -62.1 -18.28 60.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.353 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 77.51 19.06 76.89 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.76 135.63 39.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 0.77 . . . . 0.0 109.271 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 30.0 mtmt -83.34 116.85 22.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.261 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 55.5 t -104.02 98.14 6.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -87.27 115.35 24.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.291 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 70.4 t -117.9 141.0 38.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.335 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.3 133.14 35.67 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.324 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . 0.477 ' SG ' HD23 ' A' ' 54' ' ' LEU . 1.5 p -152.24 173.08 15.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 0.0 108.243 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 17.4 m120 -115.48 159.98 20.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 36.7 p -67.2 -23.78 65.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.152 . . . . 0.0 110.377 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 6.9 t0 -69.04 -27.43 65.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 109.31 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -80.8 130.05 34.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.152 . . . . 0.0 109.295 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 8.5 p -79.51 171.63 14.9 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.108 . . . . 0.0 110.39 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' ILE . . . . . 0.469 HD13 ' HA ' ' A' ' 51' ' ' ILE . 7.7 mm -52.8 -41.7 40.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -57.05 -58.9 12.21 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.464 1.103 . . . . 0.0 111.022 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -54.99 -36.12 65.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 0.772 . . . . 0.0 109.27 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' LEU . . . . . 0.832 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -64.31 -67.9 0.4 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 -179.962 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.832 ' N ' HD13 ' A' ' 54' ' ' LEU . 60.1 mttt -38.06 -45.1 0.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.293 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 5.8 mttt -49.39 -53.91 20.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.326 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.55 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 22.1 mt -49.54 -60.56 2.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.438 ' CD1' HD11 ' A' ' 54' ' ' LEU . 35.2 mt -43.09 -63.18 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . 0.892 ' HB1' ' O ' ' A' ' 64' ' ' THR . . . -52.08 -31.52 30.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.55 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -72.93 -35.11 66.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . 0.436 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.3 OUTLIER -77.52 -74.39 0.26 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 110.292 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' THR . . . . . 0.435 HG23 ' H ' ' A' ' 62' ' ' THR . 53.0 p -51.18 -37.04 44.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 110.423 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 113.35 -8.23 24.64 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.458 1.099 . . . . 0.0 111.008 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' THR . . . . . 0.892 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 1.6 p -68.03 -179.91 1.34 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 0.749 . . . . 0.0 110.461 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.24 139.07 39.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 110.319 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 7.0 p-90 -61.52 -23.87 66.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 108.029 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 13.6 p30 -82.85 -15.04 53.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 9.5 mmtt -111.77 35.78 3.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 0.0 109.304 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . 0.838 HD12 ' HB2' ' A' ' 59' ' ' ALA . 80.1 mt -137.32 126.82 36.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.8 t -126.75 123.24 62.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.514 1.134 . . . . 0.0 109.264 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . . . . . . . . . 34.1 mt -101.24 114.8 29.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 1.1 mtpm? -123.78 150.85 43.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.27 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 75' ' ' TYR . 3.7 tptt -124.78 97.59 5.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.118 . . . . 0.0 109.305 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 20.8 m95 66.49 -76.82 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.135 . . . . 0.0 107.991 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . 0.451 ' N ' ' O ' ' A' ' 73' ' ' LYS . 24.5 t80 -131.72 -43.61 1.0 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 110.944 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 3.0 m -63.44 149.14 46.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 110.442 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.9 mp -108.22 149.7 11.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.456 1.097 . . . . 0.0 109.265 -179.922 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 5.9 m-30 -93.73 125.05 38.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 111.007 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 10.6 mmtt -76.65 179.79 5.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.264 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -97.56 -38.98 9.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 15.7 p-80 -71.29 -8.71 55.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.626 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.5 HG13 ' CB ' ' A' ' 86' ' ' ASP . 85.3 t -101.97 107.31 21.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 77.5 p -84.09 -171.84 3.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 0.0 110.044 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 84' ' ' LEU . . . . . 0.838 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -72.23 -30.08 64.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 109.334 179.935 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -63.61 -16.69 59.15 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.512 1.132 . . . . 0.0 111.009 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . 0.5 ' CB ' HG13 ' A' ' 82' ' ' VAL . 1.9 m-20 -90.31 -40.48 12.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.447 0.733 . . . . 0.0 109.279 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 87' ' ' TYR . . . . . . . . . . . . . 10.2 m-85 -90.31 -2.74 58.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 110.978 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . 0.457 ' N ' ' O ' ' A' ' 84' ' ' LEU . 3.1 mt-10 46.58 34.31 2.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.137 . . . . 0.0 110.294 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.838 HD12 HD12 ' A' ' 84' ' ' LEU . 46.6 mt -44.27 146.68 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.135 . . . . 0.0 109.306 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 46.0 m-70 -98.82 146.98 25.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.602 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 3.0 t0 -62.09 91.66 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 92' ' ' GLY . . . . . 0.404 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 119.92 37.17 0.78 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.496 1.123 . . . . 0.0 111.02 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 93' ' ' MET . . . . . 0.679 ' SD ' HD21 ' A' ' 95' ' ' LEU . 4.0 ttt -89.3 130.31 35.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.554 0.796 . . . . 0.0 110.984 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 4.7 m-80 -89.55 127.46 35.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 95' ' ' LEU . . . . . 0.679 HD21 ' SD ' ' A' ' 93' ' ' MET . 2.0 mt -126.86 166.65 17.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.535 1.147 . . . . 0.0 109.267 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . 0.544 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 46.8 mt-10 -91.3 109.74 21.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 110.307 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 97' ' ' LEU . . . . . 0.474 HD12 ' N ' ' A' ' 98' ' ' TYR . 6.5 tp -93.12 126.04 38.02 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 1.099 . . . . 0.0 109.322 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 98' ' ' TYR . . . . . 0.544 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 25.3 m-85 -135.6 153.78 51.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 110.974 -179.93 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 47.5 m-85 -111.36 136.98 49.71 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 110.984 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 14.1 mm-40 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.307 -179.995 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.537 0.208 . . . . 0.0 111.042 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.4 mptt -104.88 171.55 7.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.11 . . . . 0.0 109.302 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.98 176.86 23.03 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.466 1.104 . . . . 0.0 111.021 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -169.0 155.79 6.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 0.789 . . . . 0.0 109.983 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 18.2 p -152.32 144.65 24.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.133 . . . . 0.0 109.961 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 1.4 t60 -43.93 134.01 4.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.58 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -159.91 -62.33 0.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.61 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 18.9 m80 -72.98 120.99 19.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.443 1.089 . . . . 0.0 109.555 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . 0.412 ' NE2' ' O ' ' A' ' 10' ' ' HIS . 12.6 t60 -173.15 144.46 1.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 109.594 179.936 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.412 ' O ' ' NE2' ' A' ' 9' ' ' HIS . 22.0 p80 -94.15 140.36 29.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.581 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -140.12 170.66 15.43 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.529 1.143 . . . . 0.0 109.606 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -172.93 113.78 0.25 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.431 1.082 . . . . 0.0 110.003 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 57.5 p -145.79 163.72 34.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.154 . . . . 0.0 109.975 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -156.69 117.74 0.8 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.465 1.103 . . . . 0.0 111.0 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -135.26 163.48 29.88 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.455 0.738 . . . . 0.0 109.281 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -172.47 131.32 0.58 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.949 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -96.96 165.17 12.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.293 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.463 HG12 ' O ' ' A' ' 18' ' ' VAL . 66.4 t 58.54 76.36 0.46 Allowed Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.135 . . . . 0.0 109.285 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -179.69 5.24 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.494 1.786 . . . . 0.0 111.021 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 6.5 mtp180 60.69 147.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.347 -179.91 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 94.44 104.99 1.88 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.486 1.116 . . . . 0.0 110.994 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -158.93 114.58 2.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 0.784 . . . . 0.0 110.02 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -111.41 90.37 3.32 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.259 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 106.8 -64.77 0.27 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.498 1.124 . . . . 0.0 111.004 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . 61.29 119.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.544 0.79 . . . . 0.0 109.259 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -142.64 79.52 1.66 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 11.0 m -94.02 157.52 16.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 110.373 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -101.57 132.06 47.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . 0.589 HD12 HG22 ' A' ' 89' ' ' ILE . 10.7 pt -136.76 146.51 28.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.442 ' O ' ' N ' ' A' ' 92' ' ' GLY . 2.4 tt0 -108.31 127.31 53.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 110.301 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 15.2 m -100.15 166.73 2.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.128 . . . . 0.0 109.321 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 89.0 t -126.68 99.18 5.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.729 ' HB3' HD22 ' A' ' 97' ' ' LEU . 98.2 m -79.55 106.61 11.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.44 1.088 . . . . 0.0 108.361 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 11.8 m-80 -78.13 102.01 7.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 16.3 p30 -87.77 -177.91 5.93 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.285 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 16.1 mtm180 -107.3 25.29 11.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 22.6 mt -93.13 -26.16 17.56 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 109.334 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 123.42 -39.5 2.2 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.505 1.128 . . . . 0.0 110.988 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.14 142.66 33.03 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.503 0.767 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.5 mtmp? -77.81 167.41 21.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 39.3 t -130.52 117.12 38.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.279 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 52.0 mtm180 -99.59 123.4 43.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.295 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 56.3 t -125.56 141.37 45.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.267 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 17.9 mttt -83.9 138.33 33.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -152.74 170.38 20.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 108.317 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . 0.684 ' O ' HD23 ' A' ' 84' ' ' LEU . 5.0 m-80 -128.13 170.7 12.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 41.4 p -77.38 -21.72 52.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.094 . . . . 0.0 110.386 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -68.76 -19.47 64.32 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' ASP . . . . . 0.445 ' OD1' ' N ' ' A' ' 50' ' ' THR . 0.0 OUTLIER -93.14 168.78 10.88 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . 0.445 ' N ' ' OD1' ' A' ' 49' ' ' ASP . 9.2 p -123.99 170.86 10.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 110.36 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 30.0 mm -44.46 -44.64 2.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.133 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -55.56 -59.4 10.58 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.518 1.136 . . . . 0.0 110.987 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 17.4 m-20 -55.56 -41.41 73.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 0.785 . . . . 0.0 109.326 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' LEU . . . . . . . . . . . . . 18.2 tp -60.04 -57.69 11.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.258 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.515 ' HA ' HD12 ' A' ' 58' ' ' ILE . 86.1 mttt -46.72 -46.89 20.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.459 ' HG2' ' CB ' ' A' ' 66' ' ' TRP . 54.8 mttt -49.16 -57.67 6.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.334 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.5 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 72.2 mt -48.43 -56.94 6.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 109.258 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.515 HD12 ' HA ' ' A' ' 55' ' ' LYS . 6.1 mt -44.86 -57.2 0.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.269 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . 0.775 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -56.78 -29.9 63.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.541 1.151 . . . . 0.0 109.315 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.5 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -74.67 -40.88 61.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -72.16 -55.22 7.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 110.265 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 29.3 p -65.71 -54.05 32.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 110.353 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 126.81 -12.48 6.9 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.484 1.115 . . . . 0.0 110.992 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 62.7 p -66.06 -154.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 0.778 . . . . 0.0 110.42 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -117.31 142.33 47.22 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 0.0 110.305 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 66' ' ' TRP . . . . . 0.459 ' CB ' ' HG2' ' A' ' 56' ' ' LYS . 19.0 p-90 -62.69 -17.01 59.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.155 . . . . 0.0 107.991 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.1 p-10 -99.23 14.74 28.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.123 . . . . 0.0 109.28 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 6.1 mtmm -136.61 34.42 2.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.268 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . 0.775 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 56.7 mt -134.61 111.79 14.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 109.282 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 70' ' ' VAL . . . . . 0.458 HG12 ' HG3' ' A' ' 72' ' ' LYS . 3.9 t -109.4 117.71 55.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.41 HD23 ' HA ' ' A' ' 71' ' ' LEU . 48.6 mt -99.75 114.87 28.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.322 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.458 ' HG3' HG12 ' A' ' 70' ' ' VAL . 8.1 mttt -120.85 148.69 43.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.153 . . . . 0.0 109.292 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.907 ' HD3' HD23 ' A' ' 95' ' ' LEU . 7.2 tptt -121.66 98.15 5.83 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.555 1.159 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 32.3 m95 65.44 -78.87 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.015 -1.105 . . . . 0.0 108.015 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . 0.449 ' N ' ' O ' ' A' ' 73' ' ' LYS . 2.0 t80 -147.16 35.29 0.9 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 111.007 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 49.0 m -122.97 154.34 38.54 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.102 . . . . 0.0 110.367 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.7 mp -115.55 124.73 72.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.283 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 6.0 m-30 -94.97 126.63 40.44 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 110.986 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 7.7 mmtp -79.59 -179.77 7.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 0.0 109.339 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -97.84 -22.85 16.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . 0.942 ' CD2' HG23 ' A' ' 82' ' ' VAL . 0.1 OUTLIER -77.92 -17.79 56.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.48 1.112 . . . . 0.0 109.576 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.942 HG23 ' CD2' ' A' ' 81' ' ' HIS . 39.9 t -88.78 122.14 39.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 109.35 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.4 ' HA ' ' HA ' ' A' ' 50' ' ' THR . 17.2 p -91.82 177.97 6.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 110.043 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 84' ' ' LEU . . . . . 0.92 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -71.95 -35.87 69.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -179.968 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -58.65 -18.65 39.07 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.49 1.119 . . . . 0.0 111.004 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -87.25 -42.44 12.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 0.778 . . . . 0.0 109.274 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 87' ' ' TYR . . . . . 0.563 ' CE2' HG11 ' A' ' 82' ' ' VAL . 4.3 m-85 -86.51 -2.68 58.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.559 1.162 . . . . 0.0 111.009 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . 0.429 ' N ' ' O ' ' A' ' 84' ' ' LEU . 0.2 OUTLIER 49.46 30.09 3.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 110.284 179.977 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.92 HD12 HD12 ' A' ' 84' ' ' LEU . 40.6 mt -40.42 147.26 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 109.302 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 63.1 m-70 -110.62 136.52 49.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.464 1.102 . . . . 0.0 109.613 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 2.1 t0 -53.52 100.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.567 1.167 . . . . 0.0 109.302 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 92' ' ' GLY . . . . . 0.442 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 117.44 32.86 1.4 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.535 1.147 . . . . 0.0 111.016 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 93' ' ' MET . . . . . 0.853 ' SD ' HD21 ' A' ' 95' ' ' LEU . 5.2 ttm -85.97 127.64 34.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 0.744 . . . . 0.0 110.991 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 5.8 m-80 -87.53 118.26 26.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.444 1.09 . . . . 0.0 109.283 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 95' ' ' LEU . . . . . 0.907 HD23 ' HD3' ' A' ' 73' ' ' LYS . 0.6 OUTLIER -124.17 152.38 42.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 5.9 mt-10 -81.08 114.15 19.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.307 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 97' ' ' LEU . . . . . 0.729 HD22 ' HB3' ' A' ' 33' ' ' CYS . 4.8 tp -90.14 125.21 35.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 98' ' ' TYR . . . . . 0.649 ' N ' HD12 ' A' ' 97' ' ' LEU . 13.7 m-85 -131.28 147.55 52.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 111.009 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 54.1 m-85 -111.72 135.49 52.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.566 1.166 . . . . 0.0 110.966 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 18.6 mm-40 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.113 . . . . 0.0 110.326 -179.995 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 CA-C-O 120.508 0.194 . . . . 0.0 110.985 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 14.4 mttm -48.12 170.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.092 . . . . 0.0 109.301 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 143.13 62.3 0.02 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.486 1.116 . . . . 0.0 111.024 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 1.4 t -48.22 143.42 4.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 0.737 . . . . 0.0 110.024 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 32.5 t 62.34 93.88 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 109.987 179.957 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 2.7 t-80 -79.62 109.42 14.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 109.562 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 7.1 t-80 -169.98 119.78 0.62 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.619 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 76.07 77.72 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.454 1.096 . . . . 0.0 109.581 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -88.57 145.11 25.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 109.631 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -125.19 81.97 2.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.588 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -139.28 155.89 47.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 0.0 109.602 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 64.41 87.28 0.11 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.113 . . . . 0.0 109.981 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 25.7 p -87.53 -58.04 2.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.006 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 111.28 -67.76 0.23 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.521 1.138 . . . . 0.0 110.943 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . 62.5 161.47 0.08 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.448 0.734 . . . . 0.0 109.249 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 16.0 t -150.81 -65.0 0.2 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.478 1.111 . . . . 0.0 109.972 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -59.45 157.13 11.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.283 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.426 ' HA ' ' HD3' ' A' ' 19' ' ' PRO . 0.2 OUTLIER -125.45 133.53 24.96 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 109.267 -179.969 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . 0.426 ' HD3' ' HA ' ' A' ' 18' ' ' VAL . 18.3 Cg_endo -75.02 -59.27 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.524 1.802 . . . . 0.0 110.993 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 65.58 148.41 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 110.265 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 135.2 95.4 0.49 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.516 1.135 . . . . 0.0 111.014 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 24.3 m 62.08 118.92 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.55 0.794 . . . . 0.0 110.026 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.2 mt-10 53.36 84.86 0.05 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.431 1.082 . . . . 0.0 110.272 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -171.65 -149.5 6.62 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.506 1.129 . . . . 0.0 111.007 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . 57.06 61.72 2.48 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 0.784 . . . . 0.0 109.308 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -158.66 104.93 1.8 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.327 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 3.6 m -89.43 156.56 18.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.155 . . . . 0.0 110.397 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 1.2 ttm -103.01 138.38 39.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 110.983 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 11.7 pt -146.25 147.55 18.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 109.329 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -100.39 127.54 46.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.324 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 11.9 m -102.56 158.54 4.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 109.281 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.606 HG22 ' HG2' ' A' ' 42' ' ' ARG . 97.7 t -125.34 118.12 51.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.551 1.157 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.737 ' SG ' HD11 ' A' ' 71' ' ' LEU . 2.0 m -105.0 111.79 24.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.489 1.118 . . . . 0.0 108.326 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 7.8 m-80 -83.03 99.96 10.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.105 . . . . 0.0 109.273 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . 0.454 ' HB3' HD23 ' A' ' 97' ' ' LEU . 15.0 p30 -82.49 -173.48 4.62 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.1 . . . . 0.0 109.291 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 24.0 mmm180 -104.5 12.19 33.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.432 1.082 . . . . 0.0 110.28 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 7.7 mt -80.98 -24.35 38.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 109.301 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 115.94 -32.3 5.7 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.449 1.093 . . . . 0.0 110.993 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.8 152.11 20.89 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 0.769 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 5.8 mtmt -90.3 163.65 14.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 109.29 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 90.8 t -128.98 119.4 49.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.32 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.606 ' HG2' HG22 ' A' ' 32' ' ' VAL . 51.7 mtp180 -103.21 121.47 42.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.115 . . . . 0.0 110.306 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . 0.409 HG22 HE21 ' A' ' 61' ' ' GLN . 54.8 t -126.49 137.5 57.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.133 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 16.6 mttt -95.55 132.26 40.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.443 1.09 . . . . 0.0 109.304 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . 0.572 ' SG ' HD23 ' A' ' 54' ' ' LEU . 1.3 p -147.65 173.03 13.13 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 108.295 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 33.0 m120 -112.84 155.2 25.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.333 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 66.4 p -64.03 -24.06 67.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.143 . . . . 0.0 110.368 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -69.62 -27.49 65.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 15.7 m-20 -79.26 133.55 36.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 0.0 109.284 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 32.8 p -82.98 163.81 20.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 110.413 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' ILE . . . . . 0.492 HD13 ' HA ' ' A' ' 51' ' ' ILE . 6.1 mm -46.73 -41.35 5.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -56.25 -59.96 9.78 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.51 1.131 . . . . 0.0 110.981 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 8.2 m-20 -55.27 -34.18 63.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 0.76 . . . . 0.0 109.262 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' LEU . . . . . 0.833 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -65.18 -67.75 0.41 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.833 ' N ' HD13 ' A' ' 54' ' ' LEU . 67.9 mttt -38.23 -45.94 1.02 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 109.34 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 45.7 mttt -47.95 -52.91 17.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.122 . . . . 0.0 109.328 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.541 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 12.0 mt -51.95 -61.02 2.52 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 109.257 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.479 ' CD1' HD11 ' A' ' 54' ' ' LEU . 68.2 mt -45.43 -62.84 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 109.314 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . 0.682 ' HB2' HD12 ' A' ' 69' ' ' ILE . . . -47.0 -32.52 3.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.541 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -76.18 -42.64 45.79 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . 0.416 ' N ' ' O ' ' A' ' 57' ' ' LEU . 2.2 mm100 -67.0 -38.57 86.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 110.286 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 19.9 p -79.5 -65.18 1.03 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.131 . . . . 0.0 110.429 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 138.03 -13.08 3.6 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.463 1.102 . . . . 0.0 110.997 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 64' ' ' THR . . . . . 0.419 HG23 ' H ' ' A' ' 64' ' ' THR . 13.9 p -71.23 -141.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 0.77 . . . . 0.0 110.377 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 65' ' ' ARG . . . . . 0.406 ' HB3' ' ND2' ' A' ' 67' ' ' ASN . 3.6 mpp_? -132.05 146.98 52.41 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.512 1.132 . . . . 0.0 110.29 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 21.4 p-90 -64.02 -22.52 66.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 107.998 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . 0.406 ' ND2' ' HB3' ' A' ' 65' ' ' ARG . 11.6 p30 -85.31 -4.45 59.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.328 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -117.83 35.43 4.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 109.308 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . 0.682 HD12 ' HB2' ' A' ' 59' ' ' ALA . 91.6 mt -138.09 122.64 22.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 109.308 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 70' ' ' VAL . . . . . 0.418 ' N ' ' O ' ' A' ' 98' ' ' TYR . 3.7 t -120.95 124.44 72.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.737 HD11 ' SG ' ' A' ' 33' ' ' CYS . 3.3 mm? -106.55 114.53 28.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 109.305 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 10.1 mtpt -120.87 150.2 41.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.306 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.431 ' O ' ' N ' ' A' ' 75' ' ' TYR . 6.2 tptt -127.42 94.13 3.9 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.093 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 21.9 m95 65.51 -80.47 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . 0.431 ' N ' ' O ' ' A' ' 73' ' ' LYS . 38.9 t80 -125.55 -42.63 1.94 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 110.996 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 3.7 m -63.65 154.06 34.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 110.37 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.0 mt -118.03 128.47 75.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.122 . . . . 0.0 109.316 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 7.0 m-30 -75.2 110.95 9.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.979 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 21.1 mmtm -66.45 -179.39 0.81 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 109.285 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -97.68 -30.19 12.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 109.35 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 52.2 p-80 -80.09 -10.75 59.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 0.0 109.631 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . . . . . . . . . 41.2 t -101.45 104.0 15.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 12.0 p -75.93 -164.66 0.38 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 110.015 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 84' ' ' LEU . . . . . 0.963 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -81.66 -35.68 29.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -60.64 -16.52 45.36 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.506 1.129 . . . . 0.0 111.02 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 20.2 m-20 -93.19 -28.76 16.09 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 0.786 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 87' ' ' TYR . . . . . . . . . . . . . 2.4 m-85 -97.59 -4.71 37.1 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.555 1.16 . . . . 0.0 111.001 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . 0.432 ' N ' ' O ' ' A' ' 84' ' ' LEU . 44.8 mt-10 54.02 28.07 8.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 0.0 110.301 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.963 HD12 HD12 ' A' ' 84' ' ' LEU . 18.8 mt -43.1 153.57 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 109.284 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 35.4 m-70 -109.97 142.91 40.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.609 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 91' ' ' ASP . . . . . 0.403 ' CG ' ' O ' ' A' ' 91' ' ' ASP . 7.5 p-10 -61.81 106.52 0.7 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 114.37 15.18 8.43 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.534 1.147 . . . . 0.0 110.997 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 93' ' ' MET . . . . . 0.809 ' SD ' HD11 ' A' ' 95' ' ' LEU . 3.6 ttt -67.95 155.84 38.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 0.794 . . . . 0.0 111.02 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -126.7 113.92 17.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 95' ' ' LEU . . . . . 0.809 HD11 ' SD ' ' A' ' 93' ' ' MET . 0.0 OUTLIER -108.4 -179.98 4.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 0.0 109.336 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . 0.564 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 5.8 mm-40 -96.61 111.34 23.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.28 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 97' ' ' LEU . . . . . 0.558 HD12 ' N ' ' A' ' 98' ' ' TYR . 7.1 tp -91.62 125.32 36.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 98' ' ' TYR . . . . . 0.564 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 21.9 m-85 -139.7 140.81 36.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 111.021 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 69.9 m-85 -103.62 135.77 44.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 110.995 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 15.9 mm-40 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.135 . . . . 0.0 110.26 -179.974 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.518 0.199 . . . . 0.0 110.981 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.4 tttt -148.27 145.84 28.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -106.37 121.83 6.81 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.533 1.146 . . . . 0.0 111.0 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -128.12 109.7 11.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 0.786 . . . . 0.0 109.992 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 60.5 p -76.16 100.41 5.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.99 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 2.6 m170 -114.83 134.32 55.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.588 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 96.3 m-70 -90.34 152.97 20.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.564 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 2.1 t-80 -82.29 114.04 20.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.091 . . . . 0.0 109.591 -180.0 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 1.8 m170 66.42 170.01 0.23 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.522 1.139 . . . . 0.0 109.573 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -160.67 133.48 6.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.636 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -45.24 133.51 6.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.123 . . . . 0.0 109.588 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -169.52 159.22 8.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.987 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -89.84 104.83 17.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.558 1.161 . . . . 0.0 109.985 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -128.98 165.5 21.75 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.516 1.135 . . . . 0.0 111.002 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -160.95 91.72 0.89 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 0.792 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.2 m -92.73 91.23 7.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 110.007 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 1.7 tp -119.59 -64.9 1.21 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.314 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.567 ' O ' HG13 ' A' ' 18' ' ' VAL . 10.1 p -47.53 105.22 0.47 Allowed Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.496 1.123 . . . . 0.0 109.294 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 121.02 6.3 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.476 1.777 . . . . 0.0 110.946 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -125.06 142.59 51.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 110.319 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 166.41 162.53 18.13 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.478 1.111 . . . . 0.0 111.013 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . 0.436 ' O ' ' N ' ' A' ' 24' ' ' GLY . 97.0 p -132.78 153.01 51.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 0.782 . . . . 0.0 109.998 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 26.7 mt-10 60.81 -82.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 110.311 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . 0.436 ' N ' ' O ' ' A' ' 22' ' ' SER . . . -141.47 -114.3 1.07 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.495 1.122 . . . . 0.0 110.996 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.44 121.54 45.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.565 0.803 . . . . 0.0 109.254 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -132.34 48.05 2.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.443 1.09 . . . . 0.0 109.315 179.94 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . 0.743 ' O ' HG23 ' A' ' 47' ' ' THR . 2.5 m -69.88 153.61 43.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 110.409 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' MET . . . . . 0.474 ' CE ' ' HB2' ' A' ' 44' ' ' LYS . 0.0 OUTLIER -89.17 133.68 34.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 111.042 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 5.2 pt -143.72 136.1 23.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 109.276 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -100.42 128.61 46.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.668 HG21 HD21 ' A' ' 54' ' ' LEU . 7.4 m -98.96 157.21 3.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.444 HG11 ' CD ' ' A' ' 40' ' ' LYS . 80.7 t -125.93 112.49 30.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.319 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.9 ' SG ' HD21 ' A' ' 71' ' ' LEU . 1.8 m -95.3 122.22 37.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 108.274 -179.933 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 32.0 m-80 -105.65 101.26 10.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.582 1.176 . . . . 0.0 109.317 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . 0.491 ' HB3' HD23 ' A' ' 97' ' ' LEU . 2.5 p-10 -74.47 -172.87 1.59 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.445 1.09 . . . . 0.0 109.339 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.06 -44.55 97.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 110.315 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.456 ' N ' ' CD2' ' A' ' 37' ' ' LEU . 0.3 OUTLIER -62.22 -15.57 47.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 109.297 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' GLY . . . . . 0.427 ' N ' ' OD1' ' A' ' 35' ' ' ASP . . . 87.33 -12.44 62.72 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.469 1.106 . . . . 0.0 110.979 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 2.3 pttt -48.68 135.77 14.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.539 0.788 . . . . 0.0 109.319 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . 0.444 ' CD ' HG11 ' A' ' 32' ' ' VAL . 26.5 mtmt -90.12 136.47 33.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.333 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 75.7 t -126.6 99.37 5.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.5 mtp85 -85.05 125.81 33.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.277 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . 0.413 HG21 ' CG1' ' A' ' 58' ' ' ILE . 77.0 t -127.76 142.44 43.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.345 179.944 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . 0.474 ' HB2' ' CE ' ' A' ' 28' ' ' MET . 0.0 OUTLIER -90.52 131.22 36.38 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.254 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.3 p -152.62 173.13 15.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.098 . . . . 0.0 108.289 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . 0.416 ' ND2' ' HG2' ' A' ' 28' ' ' MET . 7.0 m120 -119.84 168.22 11.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 109.309 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . 0.743 HG23 ' O ' ' A' ' 27' ' ' THR . 43.9 p -78.87 -15.25 58.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 110.388 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -72.85 -27.22 61.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.29 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' ASP . . . . . 0.485 ' O ' HD12 ' A' ' 84' ' ' LEU . 0.0 OUTLIER -82.29 172.59 12.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.287 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . 0.445 ' N ' ' OD1' ' A' ' 49' ' ' ASP . 25.2 p -125.45 165.44 18.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.441 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' ILE . . . . . 0.69 HG22 ' HD2' ' A' ' 55' ' ' LYS . 42.7 mm -40.02 -42.24 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -56.49 -69.73 1.19 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.477 1.11 . . . . 0.0 111.018 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 73.3 m-20 -50.06 -34.41 21.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 0.755 . . . . 0.0 109.327 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' LEU . . . . . 0.884 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.7 OUTLIER -65.38 -67.06 0.47 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 109.273 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.884 ' N ' HD13 ' A' ' 54' ' ' LEU . 63.0 mttt -37.71 -45.11 0.77 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 8.2 mttt -49.26 -55.36 12.92 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 109.294 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.54 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 15.7 mt -48.53 -65.17 0.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.572 HD12 ' CD1' ' A' ' 54' ' ' LEU . 8.1 mt -44.56 -58.72 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 109.319 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . 0.952 ' HB2' HD12 ' A' ' 69' ' ' ILE . . . -51.98 -30.98 27.28 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.287 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.54 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -75.96 -38.25 57.74 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -73.58 -53.62 10.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 110.291 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 24.6 p -60.9 -54.87 39.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.15 . . . . 0.0 110.414 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 126.67 -8.53 7.31 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.478 1.111 . . . . 0.0 110.997 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 43.6 p -72.96 -145.42 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 0.752 . . . . 0.0 110.415 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -131.01 145.23 51.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 110.302 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 17.5 p-90 -65.02 -16.67 63.7 Favored 'General case' 0 C--N 1.324 -0.503 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 30.6 p30 -97.01 9.29 42.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.45 1.094 . . . . 0.0 109.293 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 2.4 mtmm -134.92 37.61 3.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . 0.952 HD12 ' HB2' ' A' ' 59' ' ' ALA . 98.7 mt -138.38 117.97 14.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 109.258 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 70' ' ' VAL . . . . . 0.538 HG23 ' CD ' ' A' ' 100' ' ' GLN . 6.5 t -112.55 110.63 32.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.9 HD21 ' SG ' ' A' ' 33' ' ' CYS . 27.0 mt -95.98 114.7 26.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.355 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 20.0 mttt -123.56 152.47 41.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.463 ' HB2' ' CE2' ' A' ' 78' ' ' PHE . 1.3 tptp -126.15 100.12 6.18 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 29.7 m95 63.62 -82.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 108.035 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . 0.435 ' N ' ' O ' ' A' ' 73' ' ' LYS . 1.2 t80 -141.38 31.76 1.7 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 110.995 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 1.5 m -121.8 147.68 45.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.444 1.09 . . . . 0.0 110.406 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.5 mt -107.16 122.11 60.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 78' ' ' PHE . . . . . 0.463 ' CE2' ' HB2' ' A' ' 73' ' ' LYS . 8.8 m-85 -84.78 113.73 21.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 110.983 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 79' ' ' LYS . . . . . 0.555 ' HB3' ' CE1' ' A' ' 81' ' ' HIS . 23.0 mmtt -79.97 155.7 27.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -82.07 -24.91 34.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . 0.644 ' CD2' HG23 ' A' ' 82' ' ' VAL . 6.3 p-80 -74.91 -17.15 60.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.601 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.644 HG23 ' CD2' ' A' ' 81' ' ' HIS . 17.9 t -97.29 130.41 45.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.15 . . . . 0.0 109.259 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -80.33 168.26 19.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.984 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 84' ' ' LEU . . . . . 0.535 ' HA ' HD12 ' A' ' 89' ' ' ILE . 2.7 mp -68.24 -42.93 78.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.301 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -60.99 -19.93 57.21 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.484 1.115 . . . . 0.0 111.021 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -81.24 -44.78 17.26 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.514 0.773 . . . . 0.0 109.325 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 87' ' ' TYR . . . . . 0.558 ' CE2' ' CG1' ' A' ' 82' ' ' VAL . 5.4 m-85 -76.09 -3.25 34.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.946 -179.95 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 64.6 44.64 3.85 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 110.249 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.535 HD12 ' HA ' ' A' ' 84' ' ' LEU . 89.5 mt -77.54 126.26 37.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.434 1.084 . . . . 0.0 109.334 179.946 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 64.8 m-70 -102.85 152.21 21.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 109.592 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 4.7 t0 -59.57 111.09 1.28 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 109.33 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 123.65 -22.56 6.89 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.531 1.144 . . . . 0.0 111.039 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 93' ' ' MET . . . . . 0.547 ' HG2' HD11 ' A' ' 95' ' ' LEU . 0.1 OUTLIER -38.29 144.91 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 0.794 . . . . 0.0 111.002 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 94' ' ' ASN . . . . . 0.586 ' C ' HD13 ' A' ' 95' ' ' LEU . 3.6 m-80 -119.58 105.37 11.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.27 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 95' ' ' LEU . . . . . 0.862 ' HB2' HD22 ' A' ' 71' ' ' LEU . 0.1 OUTLIER -97.39 139.64 33.03 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 0.0 109.259 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . 0.561 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 60.6 mt-10 -62.73 114.45 3.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.483 1.114 . . . . 0.0 110.308 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 97' ' ' LEU . . . . . 0.491 HD23 ' HB3' ' A' ' 35' ' ' ASP . 7.8 tp -88.07 128.16 35.41 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.533 1.146 . . . . 0.0 109.31 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 98' ' ' TYR . . . . . 0.561 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 18.9 m-85 -145.24 142.83 29.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 111.03 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 99' ' ' TYR . . . . . 0.465 ' CE1' HD11 ' A' ' 97' ' ' LEU . 30.4 m-85 -105.02 135.52 46.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 111.015 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 100' ' ' GLN . . . . . 0.538 ' CD ' HG23 ' A' ' 70' ' ' VAL . 3.4 mp0 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 0.0 110.331 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.487 0.184 . . . . 0.0 111.012 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -142.75 161.93 36.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.494 1.121 . . . . 0.0 109.341 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 119.89 127.92 3.62 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.512 1.133 . . . . 0.0 111.021 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 96.3 p -127.35 99.59 5.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 0.794 . . . . 0.0 110.012 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -159.48 103.8 1.6 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 110.024 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -162.12 156.01 21.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 109.628 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 2.9 p80 -118.71 121.66 40.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.52 1.137 . . . . 0.0 109.573 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . 0.58 ' CE1' ' OE1' ' A' ' 30' ' ' GLU . 15.1 p80 -123.47 93.1 3.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 109.587 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 9.6 t-80 -149.14 -50.75 0.15 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 0.0 109.583 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 63.6 m170 59.69 101.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.623 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 26.9 p80 -73.88 142.34 46.03 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 0.0 109.613 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 89.4 p -155.36 112.78 3.33 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 110.011 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -46.91 152.32 0.52 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 110.025 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 108.66 122.86 4.72 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.554 1.159 . . . . 0.0 110.999 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -120.56 142.06 49.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 0.775 . . . . 0.0 109.303 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 62.34 109.59 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 110.019 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -97.48 126.87 43.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.102 . . . . 0.0 109.337 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.509 ' O ' HG13 ' A' ' 18' ' ' VAL . 14.0 p -58.69 110.31 2.52 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 148.27 34.83 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.492 1.785 . . . . 0.0 110.978 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -86.44 -66.5 0.9 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.267 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -156.58 -157.68 8.47 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.501 1.125 . . . . 0.0 110.983 -179.942 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 3.8 m -50.89 -62.93 1.31 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 0.776 . . . . 0.0 110.031 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -101.64 157.17 17.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.265 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 142.18 158.75 7.66 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.544 1.152 . . . . 0.0 111.017 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . 64.32 166.26 0.15 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 0.762 . . . . 0.0 109.26 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -163.24 61.03 0.18 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.308 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.5 m -82.32 153.48 25.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 110.396 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -94.44 132.42 39.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 111.031 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . 0.457 HG22 ' HB3' ' A' ' 91' ' ' ASP . 3.1 pt -145.74 135.32 17.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.504 1.127 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.58 ' OE1' ' CE1' ' A' ' 8' ' ' HIS . 1.9 tt0 -88.67 135.24 33.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 110.28 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 13.9 m -110.63 157.67 11.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 109.338 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.575 HG22 ' HG2' ' A' ' 42' ' ' ARG . 59.7 t -123.99 117.52 51.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 109.318 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.87 ' HB3' HD12 ' A' ' 97' ' ' LEU . 59.2 m -108.46 103.35 12.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 108.341 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 20.3 m-80 -75.81 99.7 4.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.349 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . 0.96 ' CB ' HD22 ' A' ' 97' ' ' LEU . 10.9 p-10 -104.03 -179.47 3.96 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 0.0 109.287 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -99.62 54.15 0.94 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 110.319 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.796 HD12 ' OD2' ' A' ' 35' ' ' ASP . 14.8 mt -114.33 -11.43 12.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.569 1.168 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 112.42 -42.24 2.01 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.477 1.111 . . . . 0.0 110.966 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -118.6 158.76 24.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 0.784 . . . . 0.0 109.315 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.8 mtmp? -76.54 164.35 26.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.287 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 77.7 t -119.51 98.4 6.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 109.288 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.575 ' HG2' HG22 ' A' ' 32' ' ' VAL . 53.7 mtt-85 -93.69 108.35 20.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 110.309 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 71.0 t -115.63 143.62 25.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 1.5 mttt -90.08 132.29 35.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.314 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.6 p -151.16 173.49 14.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 108.294 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 28.9 m-80 -120.19 163.04 18.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.114 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 18.3 p -69.63 -19.53 63.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.394 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 34.2 t70 -71.95 -27.54 62.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 31.5 m-20 -84.3 138.69 32.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 17.2 p -89.17 164.82 14.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 0.0 110.383 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' ILE . . . . . 0.628 HG22 ' HD2' ' A' ' 55' ' ' LYS . 10.0 mm -46.01 -44.07 5.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.297 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -52.88 -60.14 8.41 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.541 1.15 . . . . 0.0 110.979 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 22.8 m-20 -55.9 -39.03 71.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.464 0.743 . . . . 0.0 109.308 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' LEU . . . . . 0.858 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.8 OUTLIER -62.21 -67.33 0.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.266 -179.963 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.858 ' N ' HD13 ' A' ' 54' ' ' LEU . 72.0 mttt -38.88 -48.02 1.5 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 109.318 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 46.0 mttt -46.38 -54.71 8.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.633 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 13.7 mt -50.42 -59.78 3.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 109.331 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.516 ' CD1' HD11 ' A' ' 54' ' ' LEU . 42.5 mt -43.3 -66.3 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.278 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . 0.787 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -46.71 -28.44 1.5 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.126 . . . . 0.0 109.315 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.633 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -78.97 -40.58 31.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.288 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . 0.442 ' N ' ' O ' ' A' ' 58' ' ' ILE . 1.2 mm100 -72.5 -42.81 64.43 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 110.295 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 79.6 p -80.12 -49.86 11.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 110.377 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 120.62 1.69 11.95 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.458 1.098 . . . . 0.0 110.978 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 64' ' ' THR . . . . . 0.661 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 13.5 p -81.22 -169.87 2.47 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 0.779 . . . . 0.0 110.431 179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -101.59 133.87 45.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 110.242 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 20.1 p-90 -58.38 -19.2 33.79 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 108.018 -1.104 . . . . 0.0 108.018 179.926 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 14.2 p30 -97.95 14.07 28.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.153 . . . . 0.0 109.269 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 15.8 mttt -132.6 29.73 4.17 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.461 1.101 . . . . 0.0 109.33 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . 0.787 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 43.2 mt -132.57 109.44 14.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 109.293 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 15.1 t -105.14 115.6 47.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.117 . . . . 0.0 109.28 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.403 HD23 ' HA ' ' A' ' 71' ' ' LEU . 13.8 mt -102.37 114.17 28.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 109.3 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.9 mttt -123.85 165.59 17.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.447 ' O ' ' N ' ' A' ' 75' ' ' TYR . 5.5 tptp -135.03 99.04 4.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.293 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 29.0 m95 65.07 -80.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 107.986 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . 0.447 ' N ' ' O ' ' A' ' 73' ' ' LYS . 0.1 OUTLIER -143.54 31.36 1.33 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 111.004 179.975 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 53.7 m -123.19 140.32 53.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 110.446 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.7 mp -100.21 126.91 53.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 78' ' ' PHE . . . . . 0.462 ' CE2' HD12 ' A' ' 95' ' ' LEU . 6.6 m-30 -92.68 105.01 17.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 110.997 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 79' ' ' LYS . . . . . 0.515 ' HB2' HG23 ' A' ' 82' ' ' VAL . 15.9 mmtt -57.92 165.6 1.76 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.341 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -88.32 -19.6 26.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.8 p80 -86.99 -12.94 45.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.621 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.515 HG23 ' HB2' ' A' ' 79' ' ' LYS . 47.6 t -95.6 124.94 48.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 2.6 p -93.47 -178.5 4.74 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 110.022 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 84' ' ' LEU . . . . . 0.699 ' HA ' HD12 ' A' ' 89' ' ' ILE . 0.4 OUTLIER -68.16 -39.01 82.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 109.277 -179.995 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -58.24 -25.85 57.96 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.525 1.14 . . . . 0.0 110.992 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . 0.454 ' CB ' HG13 ' A' ' 82' ' ' VAL . 1.0 OUTLIER -73.99 -43.58 57.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 0.745 . . . . 0.0 109.289 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 87' ' ' TYR . . . . . 0.454 ' CZ ' HG11 ' A' ' 82' ' ' VAL . 20.4 m-85 -88.08 -0.75 57.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.987 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 49.42 43.35 23.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.699 HD12 ' HA ' ' A' ' 84' ' ' LEU . 21.7 mt -61.8 167.05 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.342 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . 0.52 ' N ' HG22 ' A' ' 89' ' ' ILE . 60.2 m-70 -120.85 146.9 46.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.643 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 91' ' ' ASP . . . . . 0.457 ' HB3' HG22 ' A' ' 29' ' ' ILE . 28.6 p-10 -59.01 109.85 0.92 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.272 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 114.22 22.41 5.22 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.534 1.146 . . . . 0.0 111.004 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 93' ' ' MET . . . . . 0.407 ' HG3' ' N ' ' A' ' 94' ' ' ASN . 1.3 tpt -75.85 153.07 37.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 0.791 . . . . 0.0 110.978 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 94' ' ' ASN . . . . . 0.407 ' N ' ' HG3' ' A' ' 93' ' ' MET . 3.7 m-80 -122.26 105.29 10.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 95' ' ' LEU . . . . . 0.697 HD22 ' N ' ' A' ' 95' ' ' LEU . 0.8 OUTLIER -97.62 155.5 16.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.276 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . 0.505 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 4.5 mm-40 -77.74 114.45 16.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 110.284 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 97' ' ' LEU . . . . . 0.96 HD22 ' CB ' ' A' ' 35' ' ' ASP . 9.0 tt -89.69 134.86 33.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.434 1.084 . . . . 0.0 109.294 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 98' ' ' TYR . . . . . 0.584 ' CD1' ' O ' ' A' ' 97' ' ' LEU . 21.2 m-85 -150.59 132.03 14.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 111.025 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 99' ' ' TYR . . . . . 0.746 ' CE1' HD21 ' A' ' 97' ' ' LEU . 24.5 m-85 -96.87 142.41 28.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 110.991 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 15.5 mm100 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.286 179.997 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 CA-C-O 120.488 0.185 . . . . 0.0 111.026 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.2 mtmt 71.69 -69.76 0.18 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 109.292 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 123.11 -169.08 15.32 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.497 1.123 . . . . 0.0 111.003 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 39.9 t -179.86 125.95 0.08 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 0.772 . . . . 0.0 110.007 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 4.0 m -78.33 89.33 4.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.454 1.096 . . . . 0.0 109.96 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 1.7 p-80 -77.81 141.13 39.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.623 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 16.7 t-80 -171.84 -62.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.592 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 1.1 m-70 58.16 90.84 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 109.567 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -131.82 104.75 7.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 109.63 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -161.83 -61.94 0.05 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.453 1.096 . . . . 0.0 109.604 -179.938 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 1.1 t-80 74.41 -63.01 0.44 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 0.0 109.597 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.2 t 65.88 99.47 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.978 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 29.1 t -135.17 127.04 29.42 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.505 1.128 . . . . 0.0 109.988 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 90.9 117.12 1.97 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.497 1.123 . . . . 0.0 110.981 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -173.24 118.87 0.31 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.496 0.762 . . . . 0.0 109.27 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 33.1 t -176.31 82.3 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 110.04 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -162.01 151.62 16.26 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.333 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 8.1 p -126.15 120.6 23.82 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.476 1.11 . . . . 0.0 109.299 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 -53.18 0.1 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.447 1.762 . . . . 0.0 111.032 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 61.27 107.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 110.301 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -174.77 -71.45 0.05 OUTLIER Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.513 1.133 . . . . 0.0 110.989 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.27 131.46 37.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 0.754 . . . . 0.0 110.01 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -47.88 164.08 0.05 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 110.279 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -104.39 -72.33 0.88 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.507 1.129 . . . . 0.0 111.006 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . 47.38 49.61 15.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 0.748 . . . . 0.0 109.278 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -152.37 100.03 2.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.3 m -95.99 155.15 16.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 0.0 110.373 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' MET . . . . . 0.446 ' HE2' ' O ' ' A' ' 45' ' ' CYS . 0.0 OUTLIER -99.16 128.41 45.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 110.995 179.988 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . 0.506 HG22 ' HB3' ' A' ' 91' ' ' ASP . 9.2 pt -140.68 141.13 32.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.448 ' O ' ' N ' ' A' ' 92' ' ' GLY . 0.8 OUTLIER -103.85 129.29 51.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 110.268 -179.967 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.574 HG21 HD21 ' A' ' 54' ' ' LEU . 16.0 m -105.91 162.98 4.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 109.302 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.513 HG22 ' HG3' ' A' ' 42' ' ' ARG . 88.5 t -120.79 137.09 55.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.832 ' HB3' HD12 ' A' ' 97' ' ' LEU . 18.8 m -114.28 101.87 9.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 108.294 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . 0.438 ' ND2' ' OD1' ' A' ' 94' ' ' ASN . 23.7 m-20 -87.73 99.24 11.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . 0.978 ' CB ' HD22 ' A' ' 97' ' ' LEU . 1.1 p-10 -90.78 177.6 6.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 2.0 mmm180 -51.13 -41.72 60.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 0.0 110.267 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 18.0 mt -61.16 -16.43 44.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.314 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 79.75 -5.48 61.4 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.532 1.145 . . . . 0.0 110.993 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -63.08 131.19 47.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 0.758 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . 0.464 ' HD3' HG11 ' A' ' 32' ' ' VAL . 15.5 mtmt -91.07 107.24 19.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 109.311 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 85.9 t -92.19 98.0 7.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.316 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.513 ' HG3' HG22 ' A' ' 32' ' ' VAL . 0.0 OUTLIER -86.7 113.84 22.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.315 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 73.7 t -118.95 141.92 36.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . 0.408 ' HB2' ' HE1' ' A' ' 28' ' ' MET . 0.0 OUTLIER -86.19 129.78 34.74 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.979 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . 0.446 ' O ' ' HE2' ' A' ' 28' ' ' MET . 1.5 p -148.78 173.07 13.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.108 . . . . 0.0 108.364 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . 0.445 ' O ' HD23 ' A' ' 84' ' ' LEU . 18.1 m-80 -125.41 162.43 24.85 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.515 1.134 . . . . 0.0 109.325 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 23.4 p -67.36 -16.0 64.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 110.376 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . 0.405 ' CG ' ' OD1' ' A' ' 49' ' ' ASP . 1.0 OUTLIER -74.72 -28.22 60.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.556 1.16 . . . . 0.0 109.319 -179.985 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' ASP . . . . . 0.405 ' OD1' ' CG ' ' A' ' 48' ' ' ASP . 0.5 OUTLIER -84.22 143.53 29.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 109.279 179.979 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 51' ' ' ILE . 43.0 p -96.12 157.55 15.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 110.34 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' ILE . . . . . 0.517 HD13 ' HA ' ' A' ' 51' ' ' ILE . 10.1 mm -39.74 -44.61 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -51.38 -55.14 20.92 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.468 1.105 . . . . 0.0 110.963 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 43.3 m-20 -58.15 -39.07 77.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 0.76 . . . . 0.0 109.329 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' LEU . . . . . 0.574 HD21 HG21 ' A' ' 31' ' ' VAL . 64.3 tp -58.9 -53.48 57.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.345 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 82.6 mttt -49.43 -46.72 48.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.45 ' HG2' ' CB ' ' A' ' 66' ' ' TRP . 40.8 mttt -52.2 -58.15 7.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.328 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.542 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 45.8 mt -49.54 -58.62 4.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.165 . . . . 0.0 109.275 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 23.3 mt -43.76 -59.99 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . 0.791 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -52.89 -31.48 40.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.542 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -73.88 -42.43 60.74 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -70.87 -48.93 51.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.563 1.164 . . . . 0.0 110.317 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 24.2 p -69.25 -59.64 2.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.42 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 133.21 -18.25 4.46 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.509 1.13 . . . . 0.0 110.971 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 45.3 p -62.03 -144.78 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 0.734 . . . . 0.0 110.407 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.08 144.02 51.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.557 1.16 . . . . 0.0 110.314 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 66' ' ' TRP . . . . . 0.45 ' CB ' ' HG2' ' A' ' 56' ' ' LYS . 21.7 p-90 -61.54 -20.91 63.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.562 1.164 . . . . 0.0 108.035 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.2 p-10 -99.4 20.71 13.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -138.14 27.85 2.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.55 1.156 . . . . 0.0 109.262 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . 0.791 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 36.5 mt -133.39 117.86 29.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 109.32 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 70' ' ' VAL . . . . . 0.86 HG23 ' NE2' ' A' ' 100' ' ' GLN . 11.0 t -114.97 123.78 70.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.308 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.47 HD13 ' HA ' ' A' ' 71' ' ' LEU . 2.7 mm? -108.44 113.72 27.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 39.4 mttt -120.65 155.33 34.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 109.314 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.558 ' CD ' HD23 ' A' ' 95' ' ' LEU . 3.4 tptp -129.11 99.75 5.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 109.349 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 16.0 m95 66.09 -76.0 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . 0.472 ' N ' ' O ' ' A' ' 73' ' ' LYS . 1.0 OUTLIER -134.01 -43.3 0.8 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 111.009 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 4.7 m -62.91 145.0 56.2 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.433 1.083 . . . . 0.0 110.419 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.6 mp -106.13 147.29 11.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 109.308 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 78' ' ' PHE . . . . . 0.507 ' CD1' ' CE2' ' A' ' 87' ' ' TYR . 6.1 m-30 -98.73 112.23 24.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 111.001 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 79' ' ' LYS . . . . . 0.43 ' HB2' ' CG2' ' A' ' 82' ' ' VAL . 0.0 OUTLIER -57.76 -179.85 0.05 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -88.56 -36.97 16.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.4 p-80 -93.52 55.49 2.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.425 1.078 . . . . 0.0 109.571 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 1.01 HG11 ' CE2' ' A' ' 87' ' ' TYR . 93.5 t -128.52 118.31 47.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.333 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 61.7 p -83.47 151.22 25.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.121 . . . . 0.0 110.018 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 84' ' ' LEU . . . . . 0.592 HD22 ' H ' ' A' ' 84' ' ' LEU . 2.7 mm? -59.4 -24.56 63.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -80.81 -13.55 81.17 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.5 1.125 . . . . 0.0 110.97 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 86.1 m-20 -80.29 -49.19 11.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 0.769 . . . . 0.0 109.29 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 87' ' ' TYR . . . . . 1.01 ' CE2' HG11 ' A' ' 82' ' ' VAL . 1.9 m-85 -84.78 -3.34 58.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 111.034 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 6.9 mm-40 65.21 23.57 12.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 110.308 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.482 HD12 ' CD1' ' A' ' 84' ' ' LEU . 79.9 mt -50.54 149.51 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.544 1.153 . . . . 0.0 109.291 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 31.8 m-70 -111.4 154.9 23.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 109.592 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 91' ' ' ASP . . . . . 0.506 ' HB3' HG22 ' A' ' 29' ' ' ILE . 6.5 p-10 -68.02 102.09 1.24 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 92' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 114.79 21.0 5.53 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.531 1.144 . . . . 0.0 110.969 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 93' ' ' MET . . . . . 0.446 ' SD ' HG23 ' A' ' 89' ' ' ILE . 2.1 ttt -78.84 129.87 35.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 0.79 . . . . 0.0 111.001 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 94' ' ' ASN . . . . . 0.438 ' OD1' ' ND2' ' A' ' 34' ' ' ASN . 7.3 m-80 -86.15 132.95 33.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.145 . . . . 0.0 109.294 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 95' ' ' LEU . . . . . 0.558 HD23 ' CD ' ' A' ' 73' ' ' LYS . 11.7 mt -129.94 159.38 36.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.285 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . 0.571 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 4.4 mp0 -81.84 110.81 17.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.27 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 97' ' ' LEU . . . . . 0.978 HD22 ' CB ' ' A' ' 35' ' ' ASP . 4.6 tt -88.4 131.63 34.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.278 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 98' ' ' TYR . . . . . 0.571 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 23.3 m-85 -144.93 145.98 31.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.142 . . . . 0.0 111.006 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 99' ' ' TYR . . . . . 0.644 ' CZ ' HD21 ' A' ' 97' ' ' LEU . 54.9 m-85 -108.73 135.65 49.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 111.023 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 100' ' ' GLN . . . . . 0.86 ' NE2' HG23 ' A' ' 70' ' ' VAL . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 110.318 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.8 mtt . . . . . 0 N--CA 1.453 -0.287 0 CA-C-O 120.543 0.211 . . . . 0.0 111.018 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -111.88 167.33 10.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 109.281 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 145.3 93.54 0.15 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.481 1.113 . . . . 0.0 110.999 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 64.6 p -126.8 126.2 42.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.539 0.788 . . . . 0.0 109.999 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -58.74 155.94 11.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 0.0 109.998 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -116.73 133.97 55.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.564 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -138.37 87.16 2.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 109.634 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 2.7 m170 -122.7 127.18 48.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.106 . . . . 0.0 109.598 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -153.02 81.28 1.21 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.57 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -107.9 98.14 7.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 109.606 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -157.06 98.93 1.78 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 109.574 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.8 p -173.01 -50.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 110.015 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 23.0 t -178.42 105.88 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.145 . . . . 0.0 110.014 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -179.5 -178.69 48.53 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.455 1.097 . . . . 0.0 110.954 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -173.64 146.93 1.35 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 0.764 . . . . 0.0 109.286 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -171.63 118.11 0.43 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 110.026 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -154.05 111.57 3.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 3.3 m -142.43 85.6 10.43 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 109.331 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 148.06 34.91 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.475 1.776 . . . . 0.0 110.993 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 176.89 155.48 0.26 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.501 1.126 . . . . 0.0 110.308 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 138.9 127.67 2.5 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 92.3 p -171.78 96.47 0.17 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 0.735 . . . . 0.0 109.991 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -176.0 171.29 2.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 110.3 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . 0.408 ' O ' ' HB3' ' A' ' 25' ' ' ALA . . . -89.36 -155.66 30.81 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.52 1.137 . . . . 0.0 110.962 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.408 ' HB3' ' O ' ' A' ' 24' ' ' GLY . . . 67.42 120.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 0.771 . . . . 0.0 109.249 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . 52.64 66.95 1.07 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.4 m -72.92 153.28 41.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.525 1.141 . . . . 0.0 110.39 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 1.5 ttm -106.31 135.62 47.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.106 . . . . 0.0 110.984 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 6.2 pt -142.73 143.28 25.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 109.357 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -94.73 125.37 39.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 110.307 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.415 HG21 HD11 ' A' ' 54' ' ' LEU . 17.4 m -100.13 167.13 2.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.339 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.489 HG12 ' HG2' ' A' ' 40' ' ' LYS . 61.4 t -130.84 99.16 3.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.267 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.634 ' SG ' HD11 ' A' ' 71' ' ' LEU . 1.8 m -78.41 105.62 9.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 0.0 108.33 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 16.7 m-80 -76.56 105.22 7.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.262 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -97.44 160.85 14.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.362 179.936 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.01 35.55 0.79 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 110.332 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 27.8 mt -103.81 -25.76 12.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.328 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 126.08 -42.88 1.43 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.476 1.11 . . . . 0.0 111.048 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -103.85 152.18 22.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 0.766 . . . . 0.0 109.344 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . 0.489 ' HG2' HG12 ' A' ' 32' ' ' VAL . 0.1 OUTLIER -85.93 167.49 15.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 1.094 . . . . 0.0 109.311 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 73.6 t -131.94 98.2 3.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.313 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 7.5 mtp180 -80.37 136.53 36.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.292 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 97.3 t -131.58 152.58 37.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 17.4 mtmt -96.85 128.05 43.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.317 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . 0.665 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.5 p -152.7 173.22 15.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.495 1.122 . . . . 0.0 108.337 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 23.5 m-80 -124.55 163.24 22.32 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 71.1 p -67.3 -25.12 65.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.49 1.119 . . . . 0.0 110.4 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -69.44 -27.52 65.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 11.1 m-20 -83.04 133.68 35.07 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.095 . . . . 0.0 109.305 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 17.0 p -83.85 166.08 18.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.157 . . . . 0.0 110.397 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' ILE . . . . . 0.481 HD13 ' HA ' ' A' ' 51' ' ' ILE . 5.5 mm -49.33 -47.25 19.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 109.34 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -49.67 -45.23 38.82 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.436 1.085 . . . . 0.0 110.981 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -69.27 -38.15 78.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 0.775 . . . . 0.0 109.274 -179.922 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' LEU . . . . . 0.665 HD13 ' SG ' ' A' ' 45' ' ' CYS . 32.1 tp -64.27 -46.54 83.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.516 ' HG2' HD23 ' A' ' 71' ' ' LEU . 60.0 mttt -55.81 -40.85 73.31 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.456 1.097 . . . . 0.0 109.292 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 67.2 mttt -55.05 -56.9 14.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.535 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 23.3 mt -50.8 -54.79 20.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 109.332 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 21.1 mt -46.8 -61.77 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.155 . . . . 0.0 109.266 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . 0.882 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -53.35 -29.54 34.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.352 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.535 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -74.63 -37.75 62.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.127 . . . . 0.0 109.295 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . 0.425 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.0 OUTLIER -76.66 -49.24 16.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 110.288 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 19.1 p -75.35 -33.43 61.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.512 1.133 . . . . 0.0 110.412 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 59' ' ' ALA . . . 108.99 -23.0 24.47 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.514 1.134 . . . . 0.0 110.989 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 64' ' ' THR . . . . . 0.604 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 16.2 p -55.06 -171.63 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.558 0.799 . . . . 0.0 110.4 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 65' ' ' ARG . . . . . 0.427 ' O ' ' N ' ' A' ' 68' ' ' LYS . 22.2 mtm180 -103.88 136.49 43.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 110.323 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 20.4 p-90 -57.12 -21.21 30.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 108.031 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 2.1 p-10 -96.35 19.2 12.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.301 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 68' ' ' LYS . . . . . 0.427 ' N ' ' O ' ' A' ' 65' ' ' ARG . 0.0 OUTLIER -141.16 36.36 1.72 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.108 . . . . 0.0 109.284 -179.962 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . 0.882 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 69.1 mt -134.39 130.06 53.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.561 1.163 . . . . 0.0 109.249 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 70' ' ' VAL . . . . . 0.418 HG12 ' HG3' ' A' ' 72' ' ' LYS . 3.3 t -126.2 119.79 55.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.446 1.091 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.634 HD11 ' SG ' ' A' ' 33' ' ' CYS . 4.2 mm? -98.15 114.81 27.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.293 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.418 ' HG3' HG12 ' A' ' 70' ' ' VAL . 4.5 mttm -123.37 148.34 46.16 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 109.267 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.443 ' O ' ' N ' ' A' ' 75' ' ' TYR . 7.0 tptt -124.29 99.74 6.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.336 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 19.6 m95 65.06 -79.96 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 108.019 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . 0.443 ' N ' ' O ' ' A' ' 73' ' ' LYS . 6.0 p90 -144.69 33.76 1.15 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.44 1.087 . . . . 0.0 110.999 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.5 m -122.96 153.62 39.5 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.547 1.154 . . . . 0.0 110.42 179.947 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.7 mt -110.85 137.31 43.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 109.302 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -106.5 114.12 28.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 111.037 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 2.8 mmtt -67.79 178.53 1.69 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.542 1.151 . . . . 0.0 109.293 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -96.64 -31.13 12.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 0.0 109.25 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 8.4 p80 -76.62 -2.51 32.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.625 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.438 HG13 ' CB ' ' A' ' 86' ' ' ASP . 59.7 t -108.59 122.11 62.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.331 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 90.9 p -95.43 -173.1 2.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.971 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 84' ' ' LEU . . . . . 0.859 ' HA ' HD12 ' A' ' 89' ' ' ILE . 0.4 OUTLIER -71.71 -34.84 69.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.108 . . . . 0.0 109.296 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -63.88 -28.03 72.1 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.47 1.106 . . . . 0.0 111.021 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . 0.438 ' CB ' HG13 ' A' ' 82' ' ' VAL . 59.4 m-20 -74.99 -54.36 7.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 0.742 . . . . 0.0 109.292 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 87' ' ' TYR . . . . . . . . . . . . . 7.3 m-85 -74.38 -1.51 21.29 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 1.147 . . . . 0.0 110.974 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 47.2 mt-10 47.25 65.12 1.33 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 110.303 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.859 HD12 ' HA ' ' A' ' 84' ' ' LEU . 8.3 mt -87.88 167.38 1.74 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 109.293 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . 0.534 ' N ' HG22 ' A' ' 89' ' ' ILE . 57.0 m-70 -121.2 156.14 33.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.118 . . . . 0.0 109.607 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 1.6 p-10 -55.55 139.43 44.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.299 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 71.71 43.77 50.49 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.476 1.11 . . . . 0.0 111.04 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 93' ' ' MET . . . . . 0.441 ' HG2' HG23 ' A' ' 89' ' ' ILE . 0.3 OUTLIER -85.14 148.46 26.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 0.798 . . . . 0.0 111.013 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 7.8 m-80 -108.01 119.55 39.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 95' ' ' LEU . . . . . . . . . . . . . 1.9 mt -128.55 133.32 48.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.118 . . . . 0.0 109.297 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . 0.408 ' N ' ' O ' ' A' ' 72' ' ' LYS . 4.7 mm-40 -66.59 115.38 6.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.317 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 97' ' ' LEU . . . . . 0.656 HD12 ' N ' ' A' ' 98' ' ' TYR . 3.8 tp -92.3 127.51 37.8 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.293 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 98' ' ' TYR . . . . . 0.656 ' N ' HD12 ' A' ' 97' ' ' LEU . 25.8 m-85 -133.56 166.33 22.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 0.0 110.986 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 26.2 m-85 -123.27 137.78 54.78 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.096 . . . . 0.0 110.99 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 25.8 mm-40 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.296 179.956 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.266 0 CA-C-O 120.536 0.208 . . . . 0.0 111.008 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.9 mtmp? -148.32 144.13 27.37 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.488 1.118 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -81.04 155.55 36.74 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.494 1.121 . . . . 0.0 111.004 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -178.54 -54.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 0.77 . . . . 0.0 109.973 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -47.29 165.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 110.03 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.433 ' CD2' ' H ' ' A' ' 7' ' ' HIS . 24.6 p-80 -130.16 -60.99 1.0 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 109.641 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . 0.433 ' H ' ' CD2' ' A' ' 6' ' ' HIS . 5.8 p-80 -178.5 167.85 1.82 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.623 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -166.27 171.94 11.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 109.605 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 8.9 t-80 -149.68 173.1 14.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.591 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 10.3 p-80 -124.53 167.47 14.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.543 1.152 . . . . 0.0 109.609 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 5.9 m80 -101.93 178.88 4.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.572 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -137.08 153.29 50.61 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 109.982 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 10.6 p -142.55 159.69 41.74 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.971 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -159.1 178.8 35.11 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.468 1.105 . . . . 0.0 110.974 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -176.09 158.78 2.03 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.454 0.737 . . . . 0.0 109.29 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 33.1 p -158.78 95.81 1.33 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 0.0 109.993 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.487 HD13 ' HA ' ' A' ' 17' ' ' LEU . 0.4 OUTLIER -83.02 143.83 30.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.429 1.081 . . . . 0.0 109.287 179.99 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.409 ' HA ' ' HD3' ' A' ' 19' ' ' PRO . 8.3 p -173.27 129.35 0.53 Allowed Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.291 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . 0.409 ' HD3' ' HA ' ' A' ' 18' ' ' VAL . 18.2 Cg_endo -75.01 -165.97 0.32 Allowed 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.514 1.797 . . . . 0.0 110.98 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -157.13 102.12 1.95 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 110.307 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 38.17 -123.62 1.32 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.445 1.091 . . . . 0.0 111.001 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -95.22 82.43 3.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 0.78 . . . . 0.0 109.951 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 69.64 -71.66 0.12 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 110.301 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 69.22 -95.28 0.42 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.484 1.115 . . . . 0.0 110.966 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -82.84 152.68 25.52 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.448 0.734 . . . . 0.0 109.324 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . 58.61 111.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 109.272 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 6.8 m -94.53 157.14 16.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.41 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' MET . . . . . 0.499 ' HE3' ' O ' ' A' ' 45' ' ' CYS . 0.2 OUTLIER -102.3 133.63 46.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.558 1.161 . . . . 0.0 110.969 -179.967 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 6.3 pt -145.18 142.03 22.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.43 ' O ' ' N ' ' A' ' 92' ' ' GLY . 2.0 tt0 -101.2 125.13 47.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 110.277 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 18.7 m -107.99 171.17 2.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 109.264 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.522 HG11 ' CD ' ' A' ' 40' ' ' LYS . 95.4 t -125.35 137.9 56.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.567 1.167 . . . . 0.0 109.278 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.65 ' HB3' HD22 ' A' ' 97' ' ' LEU . 97.1 m -115.64 106.87 14.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 0.0 108.279 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 22.8 m-80 -80.99 110.55 16.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -93.93 176.77 6.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.28 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.74 -32.94 74.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 110.315 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.595 ' H ' HD22 ' A' ' 37' ' ' LEU . 2.4 mm? -62.15 -26.27 68.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 95.89 -13.98 65.37 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.484 1.115 . . . . 0.0 110.991 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . 0.424 ' CE ' ' HB2' ' A' ' 37' ' ' LEU . 0.4 OUTLIER -70.68 134.21 47.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 0.781 . . . . 0.0 109.281 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . 0.522 ' CD ' HG11 ' A' ' 32' ' ' VAL . 17.4 mtmt -78.96 129.08 34.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.333 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 17.1 t -116.99 98.11 6.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 7.5 mtp180 -87.77 137.48 32.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 110.296 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 76.8 t -135.73 137.88 48.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.553 1.158 . . . . 0.0 109.303 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.8 mttt -79.88 134.45 36.3 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.569 1.168 . . . . 0.0 109.321 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . 0.573 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.4 p -153.06 173.34 15.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 108.331 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 11.5 m-80 -122.81 164.56 18.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 0.0 109.291 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 45.3 p -71.89 -21.78 61.59 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 110.411 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 20.3 t0 -68.98 -27.12 65.42 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' ASP . . . . . 0.523 ' O ' HD12 ' A' ' 84' ' ' LEU . 2.1 m-20 -84.64 164.51 18.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 109.339 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 24.8 p -115.89 166.97 11.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.566 1.166 . . . . 0.0 110.409 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' ILE . . . . . . . . . . . . . 43.0 mm -43.2 -54.02 0.88 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.307 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -44.24 -54.33 6.32 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.535 1.147 . . . . 0.0 111.034 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 33.4 m-20 -53.25 -45.14 68.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 0.744 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' LEU . . . . . 0.573 HD13 ' SG ' ' A' ' 45' ' ' CYS . 13.8 tp -56.21 -48.78 75.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.271 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 48.7 mttt -49.24 -52.52 26.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 109.309 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.423 ' HA ' ' CB ' ' A' ' 66' ' ' TRP . 1.4 mttt -45.21 -57.68 3.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 109.249 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.461 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 87.1 mt -55.05 -55.22 33.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.341 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.468 HD11 ' HG ' ' A' ' 54' ' ' LEU . 26.4 mt -45.65 -55.55 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 109.271 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . 0.929 ' HB1' ' O ' ' A' ' 64' ' ' THR . . . -58.69 -27.83 65.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.461 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -78.09 -33.71 50.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . 0.428 ' N ' ' O ' ' A' ' 57' ' ' LEU . 1.1 mm-40 -78.68 -45.33 21.61 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.506 1.129 . . . . 0.0 110.283 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 20.0 p -83.78 -27.85 28.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 110.389 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 59' ' ' ALA . . . 105.12 -23.72 29.88 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.477 1.111 . . . . 0.0 111.04 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 64' ' ' THR . . . . . 0.929 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 7.1 p -53.86 176.56 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 0.774 . . . . 0.0 110.396 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -91.11 137.53 32.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 110.331 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 66' ' ' TRP . . . . . 0.423 ' CB ' ' HA ' ' A' ' 56' ' ' LYS . 25.7 p-90 -57.9 -21.05 41.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 107.936 -179.936 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 4.1 p30 -98.1 23.34 8.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 19.8 mttt -143.83 37.43 1.31 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . 0.871 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 68.1 mt -134.45 130.34 53.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.2 t -127.6 129.72 70.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.323 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.402 HD12 ' HB2' ' A' ' 95' ' ' LEU . 4.3 mm? -108.43 114.68 28.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 109.324 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.44 ' HD3' ' CE2' ' A' ' 98' ' ' TYR . 41.7 mtpt -122.66 149.42 44.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.348 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 75' ' ' TYR . 6.6 tptp -128.39 104.83 7.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 109.315 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 4.3 m95 67.66 -74.4 0.07 Allowed 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . 0.444 ' N ' ' O ' ' A' ' 73' ' ' LYS . 0.6 OUTLIER -137.23 -44.69 0.56 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 0.0 111.011 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.4 m -63.82 150.31 45.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 110.404 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.4 mp -109.2 147.17 13.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.27 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 78' ' ' PHE . . . . . 0.67 ' CE2' ' CD2' ' A' ' 95' ' ' LEU . 3.8 m-30 -94.62 115.68 27.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 110.96 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 79' ' ' LYS . . . . . 0.418 ' HB3' ' CD2' ' A' ' 81' ' ' HIS . 11.2 mmtt -65.89 166.38 11.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.26 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -97.59 -4.53 37.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.319 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . 0.418 ' CD2' ' HB3' ' A' ' 79' ' ' LYS . 18.5 p80 -98.42 -18.06 18.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 109.574 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . . . . . . . . . 61.3 t -91.03 120.2 39.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.546 1.154 . . . . 0.0 109.29 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.4 p -72.83 171.33 12.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.973 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 84' ' ' LEU . . . . . 0.819 HD23 ' CD1' ' A' ' 89' ' ' ILE . 1.2 mp -72.84 -36.6 67.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 0.0 109.358 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -63.91 -11.93 46.26 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.47 1.106 . . . . 0.0 111.023 179.947 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 23.9 m-20 -85.59 -49.18 8.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 0.756 . . . . 0.0 109.265 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 87' ' ' TYR . . . . . . . . . . . . . 4.1 m-85 -78.93 -9.12 59.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 0.0 111.007 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 69.52 21.76 6.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 110.277 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.819 ' CD1' HD23 ' A' ' 84' ' ' LEU . 95.1 mt -41.54 122.99 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.507 1.129 . . . . 0.0 109.283 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 57.6 m-70 -93.29 154.79 17.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 109.576 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 91' ' ' ASP . . . . . 0.402 ' C ' ' OD1' ' A' ' 91' ' ' ASP . 31.8 t0 -64.92 111.99 3.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 92' ' ' GLY . . . . . 0.43 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 114.09 7.16 19.64 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.516 1.135 . . . . 0.0 110.979 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 7.1 tpp -57.49 142.88 42.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 0.767 . . . . 0.0 110.98 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 94' ' ' ASN . . . . . 0.417 ' O ' ' NZ ' ' A' ' 73' ' ' LYS . 6.1 m-80 -113.48 117.59 32.11 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 0.0 109.243 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 95' ' ' LEU . . . . . 0.67 ' CD2' ' CE2' ' A' ' 78' ' ' PHE . 0.5 OUTLIER -125.46 145.79 49.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 109.26 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -73.65 112.35 9.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 0.0 110.266 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 97' ' ' LEU . . . . . 0.65 HD22 ' HB3' ' A' ' 33' ' ' CYS . 3.9 tp -88.37 127.28 35.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 98' ' ' TYR . . . . . 0.632 ' N ' HD12 ' A' ' 97' ' ' LEU . 32.0 m-85 -131.27 173.2 11.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 110.994 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 34.2 m-85 -131.11 133.06 45.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 111.009 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 12.1 mm-40 . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.511 1.132 . . . . 0.0 110.277 -179.974 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.326 0 CA-C-O 120.468 0.175 . . . . 0.0 111.02 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 66.9 mmtt -118.01 176.81 5.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.539 1.15 . . . . 0.0 109.294 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -138.9 -170.55 11.87 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.549 1.155 . . . . 0.0 110.971 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 13.5 p -176.26 169.5 2.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 0.741 . . . . 0.0 110.0 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.0 t -164.58 168.39 18.26 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.012 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -144.7 173.51 11.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.55 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -140.17 175.0 9.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.607 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -128.57 171.59 11.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.609 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -82.68 175.36 10.2 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 1.139 . . . . 0.0 109.64 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 2.7 t60 -139.7 -61.84 0.53 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.1 . . . . 0.0 109.573 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 64.43 155.46 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.135 . . . . 0.0 109.632 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 5.2 t -134.12 151.25 51.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.994 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 51.9 p -60.85 159.51 11.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 109.983 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 48.78 -177.31 0.02 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.555 1.159 . . . . 0.0 110.994 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -108.49 65.09 0.62 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 0.773 . . . . 0.0 109.304 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 61.4 m 43.28 84.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 110.005 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -101.39 -65.97 0.94 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.43 HG12 ' O ' ' A' ' 18' ' ' VAL . 72.6 t 42.38 77.44 0.44 Allowed Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.337 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 -39.87 1.07 Allowed 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.505 1.792 . . . . 0.0 110.988 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.2 ttm-85 -175.01 139.79 0.5 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.302 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -145.47 56.43 0.53 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.5 1.125 . . . . 0.0 110.959 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 31.5 m 55.74 168.7 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 0.759 . . . . 0.0 110.046 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -65.27 155.43 35.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.555 1.159 . . . . 0.0 110.305 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 67.16 72.16 0.82 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.523 1.139 . . . . 0.0 111.031 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -159.37 177.93 10.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.543 0.79 . . . . 0.0 109.298 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -95.09 70.92 3.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 109.311 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.2 m -81.95 153.11 26.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.133 . . . . 0.0 110.41 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -94.55 124.47 38.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.552 1.157 . . . . 0.0 111.012 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . 0.53 HD11 ' HG ' ' A' ' 84' ' ' LEU . 6.6 pt -135.27 145.33 32.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.451 ' O ' ' N ' ' A' ' 92' ' ' GLY . 3.0 tt0 -108.55 127.36 53.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 110.328 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 14.0 m -100.3 162.66 3.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 109.319 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.661 HG22 ' HG2' ' A' ' 42' ' ' ARG . 60.8 t -125.01 108.33 19.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.113 . . . . 0.0 109.354 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.634 ' SG ' HD21 ' A' ' 71' ' ' LEU . 1.8 m -89.12 131.52 35.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 108.309 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.4 m-80 -100.74 99.67 10.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.118 . . . . 0.0 109.307 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . 0.434 ' HB3' ' CD2' ' A' ' 97' ' ' LEU . 0.2 OUTLIER -96.24 162.9 13.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 0.0 109.321 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.94 43.49 1.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 0.0 110.254 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 32.4 mt -106.92 -26.74 11.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 109.279 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 122.57 -36.22 3.21 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.468 1.105 . . . . 0.0 110.968 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 1.7 ptpt -112.78 151.96 29.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 0.776 . . . . 0.0 109.311 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 2.0 mtmt -86.88 167.48 14.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 109.27 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 20.3 t -126.53 114.16 36.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 109.277 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.661 ' HG2' HG22 ' A' ' 32' ' ' VAL . 9.4 mtp180 -96.47 125.92 41.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.13 . . . . 0.0 110.33 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 53.5 t -135.91 137.22 49.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 109.318 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 11.1 mttt -85.54 130.19 34.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.303 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.4 p -134.45 173.44 11.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 0.0 108.306 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . 0.483 ' O ' HD23 ' A' ' 84' ' ' LEU . 0.4 OUTLIER -119.83 152.0 37.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.138 . . . . 0.0 109.319 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 68.8 p -68.38 -19.58 64.63 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.483 1.114 . . . . 0.0 110.371 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 3.4 t0 -75.87 -28.27 58.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 109.313 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' ASP . . . . . 0.409 ' CB ' ' OD1' ' A' ' 46' ' ' ASN . 12.0 m-20 -82.25 150.59 27.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.353 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . 0.418 ' O ' ' C ' ' A' ' 51' ' ' ILE . 30.6 p -97.05 159.59 14.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 110.412 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' ILE . . . . . 0.451 HD13 ' HA ' ' A' ' 51' ' ' ILE . 9.2 mm -39.15 -44.05 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.335 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -52.36 -57.44 13.53 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.494 1.121 . . . . 0.0 110.972 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -53.76 -40.16 65.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.486 0.756 . . . . 0.0 109.311 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' LEU . . . . . 0.885 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.7 OUTLIER -60.02 -67.62 0.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.288 -179.966 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.885 ' N ' HD13 ' A' ' 54' ' ' LEU . 61.1 mttt -38.36 -49.59 1.44 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.115 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 10.6 mttt -46.49 -56.01 6.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.503 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 19.0 mt -48.93 -65.05 0.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.617 HD12 ' CD1' ' A' ' 54' ' ' LEU . 25.8 mt -46.03 -55.95 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.555 1.16 . . . . 0.0 109.276 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . 0.936 ' HB2' HD12 ' A' ' 69' ' ' ILE . . . -52.32 -29.63 24.43 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.503 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -79.64 -37.65 35.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.427 1.079 . . . . 0.0 109.278 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . . . . . . . . . 1.4 mm100 -72.74 -40.13 66.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 110.263 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 7.5 p -75.96 -65.16 0.94 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 0.0 110.397 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 137.99 -13.45 3.6 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.557 1.161 . . . . 0.0 110.982 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 64' ' ' THR . . . . . 0.408 ' H ' HG23 ' A' ' 64' ' ' THR . 18.5 p -68.18 -143.0 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 0.768 . . . . 0.0 110.426 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 3.7 mtt180 -131.26 143.29 50.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.475 1.109 . . . . 0.0 110.283 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 17.5 p-90 -63.84 -22.31 66.86 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 108.046 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 1.1 p-10 -90.12 2.52 55.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.088 . . . . 0.0 109.319 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 6.1 mtmt -125.89 35.04 4.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.276 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . 0.936 HD12 ' HB2' ' A' ' 59' ' ' ALA . 97.5 mt -138.62 112.87 7.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.125 . . . . 0.0 109.322 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 8.2 t -106.08 135.65 43.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.269 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.634 HD21 ' SG ' ' A' ' 33' ' ' CYS . 33.9 mt -113.96 114.68 26.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.268 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 13.1 mtpt -125.42 143.71 50.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.976 ' HG2' HD23 ' A' ' 95' ' ' LEU . 0.1 OUTLIER -123.93 108.31 12.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 5.1 m95 68.22 -75.37 0.07 Allowed 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . 0.423 ' N ' ' O ' ' A' ' 73' ' ' LYS . 0.2 OUTLIER -156.15 30.36 0.35 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 0.0 111.002 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 3.2 m -122.66 147.78 46.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.434 1.084 . . . . 0.0 110.405 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.2 mt -102.13 132.75 47.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 78' ' ' PHE . . . . . 0.4 ' CG ' ' CE2' ' A' ' 87' ' ' TYR . 4.4 m-30 -101.61 108.26 19.76 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.482 1.114 . . . . 0.0 110.965 -179.947 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 2.4 mmtp -54.78 -172.17 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -93.92 -43.52 8.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.4 p-80 -81.52 53.15 2.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 109.594 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.945 HG11 ' CE2' ' A' ' 87' ' ' TYR . 74.0 t -128.71 113.87 31.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.488 1.118 . . . . 0.0 109.285 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 3.7 p -81.56 148.1 29.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.147 . . . . 0.0 109.98 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 84' ' ' LEU . . . . . 0.587 HD22 ' H ' ' A' ' 84' ' ' LEU . 2.9 mm? -55.55 -28.19 53.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -74.64 -11.43 83.01 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.494 1.121 . . . . 0.0 110.986 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 78.9 m-20 -81.11 -50.51 9.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 0.757 . . . . 0.0 109.269 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 87' ' ' TYR . . . . . 0.945 ' CE2' HG11 ' A' ' 82' ' ' VAL . 5.0 m-85 -86.63 9.34 18.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 111.004 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 52.1 24.61 2.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.472 ' CD1' HD12 ' A' ' 84' ' ' LEU . 80.5 mt -48.95 157.5 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 39.9 m-70 -117.69 162.09 18.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.113 . . . . 0.0 109.604 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -75.28 98.18 3.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 92' ' ' GLY . . . . . 0.451 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 118.13 34.09 1.17 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.508 1.13 . . . . 0.0 110.984 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 93' ' ' MET . . . . . 0.534 ' SD ' HD21 ' A' ' 95' ' ' LEU . 6.7 ttm -81.93 157.09 24.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 0.735 . . . . 0.0 111.003 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 22.6 m-80 -121.94 108.4 13.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 95' ' ' LEU . . . . . 0.976 HD23 ' HG2' ' A' ' 73' ' ' LYS . 0.5 OUTLIER -109.36 -176.53 3.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 0.0 109.327 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . 0.563 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 61.1 mt-10 -101.31 106.14 17.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 110.298 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 97' ' ' LEU . . . . . 0.661 HD12 ' N ' ' A' ' 98' ' ' TYR . 2.6 tp -88.37 127.03 35.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 98' ' ' TYR . . . . . 0.661 ' N ' HD12 ' A' ' 97' ' ' LEU . 28.3 m-85 -139.87 156.44 46.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 111.013 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 46.1 m-85 -115.07 137.56 51.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 111.002 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 15.2 mm-40 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.455 1.097 . . . . 0.0 110.338 179.99 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 38.5 mtt . . . . . 0 N--CA 1.452 -0.326 0 CA-C-O 120.53 0.205 . . . . 0.0 110.999 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -98.23 149.38 22.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 126.8 113.31 1.83 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.493 1.12 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 52.1 p -165.69 166.32 18.03 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 0.747 . . . . 0.0 109.988 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -139.17 163.29 32.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 109.992 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 1.4 t-160 -178.23 127.36 0.12 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.573 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -131.6 152.62 50.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.61 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -179.51 126.0 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.591 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 8.0 p80 -164.14 170.06 16.92 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.525 1.141 . . . . 0.0 109.619 179.954 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 61.75 145.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 109.586 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -173.92 150.51 1.64 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.141 . . . . 0.0 109.608 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 61.43 147.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 110.024 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -179.08 132.26 0.12 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.022 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -131.81 -113.81 1.54 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.419 1.074 . . . . 0.0 111.009 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . 63.21 127.19 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.538 0.787 . . . . 0.0 109.355 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.6 m -147.3 -57.64 0.26 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 0.0 109.961 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER 65.36 156.07 0.09 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 74.6 t 62.84 105.42 0.03 OUTLIER Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 109.278 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.99 152.82 41.26 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.485 1.781 . . . . 0.0 110.981 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 66.34 122.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 110.255 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 153.15 -61.48 0.39 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.476 1.11 . . . . 0.0 110.967 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 41.2 m -48.82 145.57 3.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 0.766 . . . . 0.0 109.995 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER 63.87 85.07 0.14 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 110.289 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -80.82 -77.16 1.0 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.501 1.126 . . . . 0.0 110.986 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -103.88 97.09 7.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 0.765 . . . . 0.0 109.292 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -156.78 101.7 1.98 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.3 m -83.93 153.05 24.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.421 1.076 . . . . 0.0 110.43 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' MET . . . . . 0.447 ' CE ' ' HD2' ' A' ' 44' ' ' LYS . 1.8 ttm -104.22 136.04 44.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 111.004 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 7.0 pt -140.75 143.78 28.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 109.304 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -95.51 128.65 42.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.103 . . . . 0.0 110.313 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 3.0 m -109.8 143.55 19.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.684 HG22 ' HG2' ' A' ' 42' ' ' ARG . 70.8 t -109.79 99.22 8.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 0.0 109.296 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.898 ' HB3' HD12 ' A' ' 97' ' ' LEU . 57.4 m -88.74 104.56 17.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.158 . . . . 0.0 108.286 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 21.9 m-80 -79.77 100.37 7.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.264 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . 0.893 ' HB2' HD22 ' A' ' 97' ' ' LEU . 0.6 OUTLIER -102.14 -177.67 3.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.7 mpp_? -88.67 55.21 3.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 110.271 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.442 ' N ' ' OD1' ' A' ' 35' ' ' ASP . 11.2 mt -120.04 -1.59 10.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.446 1.091 . . . . 0.0 109.308 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 88.69 -40.3 3.08 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.486 1.116 . . . . 0.0 111.0 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.53 166.14 10.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 0.76 . . . . 0.0 109.295 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . 0.446 ' HB3' HG13 ' A' ' 32' ' ' VAL . 6.6 mtmt -86.17 162.58 18.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 78.5 t -122.66 98.3 5.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 109.286 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.684 ' HG2' HG22 ' A' ' 32' ' ' VAL . 0.8 OUTLIER -94.14 110.43 22.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.125 . . . . 0.0 110.295 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 75.6 t -118.05 142.87 30.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.488 1.117 . . . . 0.0 109.313 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . 0.447 ' HD2' ' CE ' ' A' ' 28' ' ' MET . 0.0 OUTLIER -94.26 127.8 40.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 1.166 . . . . 0.0 109.265 -179.965 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . 0.563 ' SG ' HD23 ' A' ' 54' ' ' LEU . 1.3 p -147.44 173.14 12.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 108.29 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 22.5 m120 -113.65 162.99 15.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 59.8 p -70.95 -23.86 62.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 110.406 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -69.11 -25.79 64.59 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.558 1.161 . . . . 0.0 109.321 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 42.8 m-20 -82.12 140.14 33.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.278 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 22.5 p -93.82 166.26 12.28 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.58 1.175 . . . . 0.0 110.366 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' ILE . . . . . 0.604 HG22 ' HD2' ' A' ' 55' ' ' LYS . 14.3 mm -41.47 -48.4 0.82 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.447 1.092 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -49.15 -68.83 1.18 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.512 1.132 . . . . 0.0 111.022 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.9 m-20 -49.05 -38.06 22.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 0.758 . . . . 0.0 109.274 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' LEU . . . . . 0.841 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -62.44 -67.83 0.38 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 1.107 . . . . 0.0 109.29 -179.993 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.841 ' N ' HD13 ' A' ' 54' ' ' LEU . 75.2 mttt -38.78 -47.93 1.45 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.115 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 20.1 mttt -45.8 -52.89 10.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.632 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 12.4 mt -52.54 -61.44 2.28 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.102 . . . . 0.0 109.303 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.437 ' O ' ' N ' ' A' ' 61' ' ' GLN . 82.7 mt -44.74 -63.95 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 0.0 109.318 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . 0.724 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -47.09 -26.7 1.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 109.355 179.947 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.632 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -81.56 -39.87 23.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.28 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . 0.437 ' N ' ' O ' ' A' ' 58' ' ' ILE . 1.5 mm100 -72.65 -40.91 65.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 110.277 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 13.2 p -78.73 -64.19 1.24 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 110.382 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 139.74 -19.47 2.95 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 64' ' ' THR . . . . . . . . . . . . . 37.5 p -60.86 -145.59 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 0.756 . . . . 0.0 110.373 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -127.36 146.61 50.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.137 . . . . 0.0 110.296 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 19.9 p-90 -64.66 -20.62 66.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 108.027 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 6.5 p30 -100.4 23.25 10.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 109.269 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 16.6 mttt -140.26 22.27 2.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.257 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . 0.724 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 70.6 mt -124.5 117.92 51.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.154 . . . . 0.0 109.314 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 4.3 t -111.83 126.13 69.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.307 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.434 HD12 ' HB2' ' A' ' 95' ' ' LEU . 3.1 mm? -110.16 114.2 27.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 -179.958 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.536 ' HD3' ' CE2' ' A' ' 98' ' ' TYR . 0.4 OUTLIER -119.43 156.48 30.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.283 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.462 ' HD3' ' CD1' ' A' ' 95' ' ' LEU . 0.0 OUTLIER -132.33 94.07 3.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 2.8 m95 68.9 -79.53 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.146 . . . . 0.0 107.988 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -126.99 -42.48 1.73 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 110.989 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 2.5 m -65.12 147.76 52.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.434 1.084 . . . . 0.0 110.401 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.8 mp -111.12 135.29 50.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 9.9 m-30 -85.19 114.68 22.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.097 . . . . 0.0 110.958 -179.945 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 31.1 mmtt -63.62 -176.33 0.16 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 109.305 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -96.26 -29.75 13.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.255 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . 0.483 ' CG ' ' O ' ' A' ' 81' ' ' HIS . 0.2 OUTLIER -96.17 42.81 1.08 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.605 180.0 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 1.011 HG11 ' CE2' ' A' ' 87' ' ' TYR . 50.4 t -127.15 114.33 36.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 109.335 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 95.4 p -77.53 147.02 35.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.988 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 84' ' ' LEU . . . . . 0.747 HD12 HD12 ' A' ' 89' ' ' ILE . 0.2 OUTLIER -55.91 -26.9 49.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.322 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -68.5 -17.96 71.25 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.509 1.131 . . . . 0.0 111.007 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 47.4 m-20 -79.73 -52.39 8.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 0.762 . . . . 0.0 109.336 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 87' ' ' TYR . . . . . 1.011 ' CE2' HG11 ' A' ' 82' ' ' VAL . 14.0 m-85 -77.94 0.7 23.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 110.982 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 11.6 mt-10 47.82 50.99 14.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 110.289 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.747 HD12 HD12 ' A' ' 84' ' ' LEU . 96.7 mt -68.45 157.14 6.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.299 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 51.0 m-70 -119.38 137.67 53.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.552 1.158 . . . . 0.0 109.597 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -52.43 101.13 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 132.29 -24.85 3.92 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.521 1.138 . . . . 0.0 111.036 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 93' ' ' MET . . . . . 0.403 ' HG3' ' N ' ' A' ' 94' ' ' ASN . 4.3 tpp -38.94 144.86 0.11 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 0.756 . . . . 0.0 111.006 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 94' ' ' ASN . . . . . 0.403 ' N ' ' HG3' ' A' ' 93' ' ' MET . 3.2 m-80 -118.56 109.14 15.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.117 . . . . 0.0 109.326 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 95' ' ' LEU . . . . . 0.763 HD22 ' N ' ' A' ' 95' ' ' LEU . 0.4 OUTLIER -99.2 164.82 11.99 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.25 -179.971 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -85.21 110.29 18.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 110.313 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 97' ' ' LEU . . . . . 0.898 HD12 ' HB3' ' A' ' 33' ' ' CYS . 7.3 tt -88.39 134.15 33.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 98' ' ' TYR . . . . . 0.577 ' N ' HD23 ' A' ' 97' ' ' LEU . 25.0 m-85 -142.37 141.83 32.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 111.01 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 99' ' ' TYR . . . . . 0.623 ' CE1' HD21 ' A' ' 97' ' ' LEU . 19.4 m-85 -106.05 141.76 36.89 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.471 1.107 . . . . 0.0 110.991 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 51.3 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 110.279 179.983 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.2 ttm . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.483 0.182 . . . . 0.0 111.001 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 6.8 mmtm -69.78 114.13 7.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.28 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -179.73 -78.51 0.06 OUTLIER Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.451 1.094 . . . . 0.0 111.011 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -117.77 164.14 15.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.518 0.775 . . . . 0.0 110.031 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 7.5 t -54.51 124.77 17.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.976 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 7.7 t-160 46.45 68.87 0.54 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.594 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 68.5 m-70 63.28 166.01 0.13 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.465 1.103 . . . . 0.0 109.627 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 12.4 p80 -73.21 155.37 39.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.614 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 26.4 t-80 -160.15 87.51 0.78 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 109.637 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 3.7 t-160 -159.46 128.4 5.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.581 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 53.5 t-80 -170.75 -62.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.596 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 23.9 p -54.22 146.53 15.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.0 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -171.91 160.41 5.45 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.115 . . . . 0.0 110.016 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -154.03 -136.15 2.23 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.426 1.079 . . . . 0.0 110.996 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -130.34 -60.64 1.0 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 0.751 . . . . 0.0 109.305 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 50.5 m 56.96 105.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 0.0 110.011 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -47.35 -62.78 1.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 109.322 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 72.6 t 50.6 90.84 0.08 OUTLIER Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.321 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 124.83 8.91 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.481 1.78 . . . . 0.0 111.002 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 16.0 ptt-85 -109.83 146.03 35.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.102 . . . . 0.0 110.287 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 73.7 70.03 1.3 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.51 1.132 . . . . 0.0 110.966 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 41.7 t -153.88 164.78 37.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 0.769 . . . . 0.0 110.021 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -105.45 171.86 7.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.11 . . . . 0.0 110.298 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -166.27 -96.24 0.11 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.485 1.116 . . . . 0.0 110.975 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -150.99 172.45 15.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 0.739 . . . . 0.0 109.335 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -99.53 70.1 1.67 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . 0.401 ' C ' ' OD1' ' A' ' 46' ' ' ASN . 3.3 m -79.04 155.73 28.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.416 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' MET . . . . . . . . . . . . . 2.0 ttm -104.58 129.05 52.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 110.979 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 43.5 pt -134.41 152.82 34.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.524 1.14 . . . . 0.0 109.262 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -103.22 141.4 35.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.418 1.074 . . . . 0.0 110.257 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 6.3 m -116.34 153.66 17.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 179.974 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.626 HG22 ' HG2' ' A' ' 42' ' ' ARG . 64.7 t -123.68 111.69 30.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 109.251 -179.941 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.879 ' SG ' HD21 ' A' ' 71' ' ' LEU . 2.3 m -95.29 114.56 26.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.455 1.097 . . . . 0.0 108.298 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 14.6 m-80 -88.85 100.91 13.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . 0.425 ' HB3' HD23 ' A' ' 97' ' ' LEU . 0.8 OUTLIER -107.06 155.52 19.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 109.326 179.95 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.75 54.07 1.2 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 110.304 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 33.4 mt -111.77 -26.9 8.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 118.73 -38.06 3.0 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.462 1.101 . . . . 0.0 111.012 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -115.25 140.57 48.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 0.748 . . . . 0.0 109.313 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 17.1 mtmt -74.62 162.84 28.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.524 1.14 . . . . 0.0 109.283 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 45.9 t -126.88 114.85 39.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.626 ' HG2' HG22 ' A' ' 32' ' ' VAL . 0.0 OUTLIER -100.11 130.03 46.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 110.261 -179.943 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 71.6 t -129.96 147.06 33.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.44 1.088 . . . . 0.0 109.264 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 8.8 mtmt -97.29 134.63 40.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 1.3 p -152.46 172.87 15.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 108.313 179.936 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . 0.401 ' OD1' ' C ' ' A' ' 27' ' ' THR . 24.8 m-80 -126.58 164.48 21.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 22.4 p -67.96 -18.83 64.86 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.105 . . . . 0.0 110.384 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 13.9 t70 -69.38 -26.31 64.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' ASP . . . . . . . . . . . . . 47.8 m-20 -94.57 135.93 35.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.31 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 9.1 p -86.66 173.01 9.79 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 0.0 110.397 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' ILE . . . . . 0.633 HG22 ' HD2' ' A' ' 55' ' ' LYS . 14.1 mm -48.93 -39.45 11.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -57.85 -65.44 3.53 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.513 1.133 . . . . 0.0 110.976 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -51.36 -31.09 20.92 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 0.784 . . . . 0.0 109.302 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' LEU . . . . . 0.85 HD13 ' N ' ' A' ' 55' ' ' LYS . 0.9 OUTLIER -69.17 -67.61 0.46 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.251 -179.939 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.85 ' N ' HD13 ' A' ' 54' ' ' LEU . 34.5 mttt -37.99 -39.89 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.545 1.153 . . . . 0.0 109.326 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 37.9 mttt -53.84 -55.48 26.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.143 . . . . 0.0 109.302 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.612 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 10.9 mt -47.08 -58.33 4.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.431 HD12 ' CD1' ' A' ' 54' ' ' LEU . 19.8 mt -47.41 -65.29 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.288 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . 0.859 ' HB2' ' CD1' ' A' ' 69' ' ' ILE . . . -47.86 -26.23 1.59 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.117 . . . . 0.0 109.257 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.612 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -80.4 -41.92 23.73 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 1.107 . . . . 0.0 109.317 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . 0.423 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.6 OUTLIER -72.45 -46.4 55.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.296 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 34.4 p -73.88 -50.2 21.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 110.411 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 123.63 -8.06 8.87 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.507 1.129 . . . . 0.0 110.938 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 64' ' ' THR . . . . . 0.468 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 19.0 p -71.99 -167.19 0.28 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 0.77 . . . . 0.0 110.411 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 65' ' ' ARG . . . . . 0.435 ' O ' ' N ' ' A' ' 68' ' ' LYS . 0.0 OUTLIER -109.23 134.13 52.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 110.325 179.965 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 15.1 p-90 -55.55 -23.22 25.49 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 108.006 -1.109 . . . . 0.0 108.006 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 3.6 p-10 -96.39 23.8 6.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.316 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 68' ' ' LYS . . . . . 0.435 ' N ' ' O ' ' A' ' 65' ' ' ARG . 4.6 mttt -142.02 17.83 2.11 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 0.0 109.326 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . 0.859 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 64.6 mt -119.78 116.22 49.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.551 1.157 . . . . 0.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 4.4 t -108.08 108.56 25.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 109.243 -179.93 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.879 HD21 ' SG ' ' A' ' 33' ' ' CYS . 16.7 mt -94.96 114.64 26.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.153 . . . . 0.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 14.3 mttt -124.6 157.01 36.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.276 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.533 ' HD3' HD12 ' A' ' 95' ' ' LEU . 4.0 tptp -132.68 96.38 3.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 -179.949 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 14.8 m95 63.91 -86.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 107.975 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -135.05 26.29 3.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 111.06 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 10.0 m -115.62 151.94 34.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 110.378 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 3.2 mt -116.35 124.07 72.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.128 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 8.9 m-85 -90.73 106.38 18.47 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 0.0 110.988 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 16.6 mmtt -73.48 161.36 30.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 13.1 m-20 -88.55 -19.22 26.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 7.3 p-80 -81.66 -1.71 47.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 109.638 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.404 ' CG1' ' CE2' ' A' ' 87' ' ' TYR . 71.2 t -113.77 125.14 71.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.282 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 3.7 p -74.13 178.31 5.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.939 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 84' ' ' LEU . . . . . 0.421 ' HA ' HD12 ' A' ' 84' ' ' LEU . 0.0 OUTLIER -76.39 -35.45 58.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 109.323 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -63.96 -19.85 63.89 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.526 1.141 . . . . 0.0 111.009 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -80.87 -42.4 21.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 0.766 . . . . 0.0 109.321 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 87' ' ' TYR . . . . . 0.404 ' CE2' ' CG1' ' A' ' 82' ' ' VAL . 18.6 m-85 -83.29 -2.49 55.78 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 110.956 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER 54.61 39.45 31.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 110.295 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . . . . . . . . . 15.6 mt -62.11 125.84 19.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.289 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . . . . . . . . . 57.9 m-70 -91.47 143.27 26.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.607 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 33.4 t0 -58.15 114.82 2.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 0.0 109.313 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 92' ' ' GLY . . . . . . . . . . . . . . . 110.87 0.73 28.77 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.502 1.126 . . . . 0.0 111.034 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 93' ' ' MET . . . . . 0.765 ' HG2' HD11 ' A' ' 95' ' ' LEU . 0.2 OUTLIER -49.79 149.14 2.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 0.79 . . . . 0.0 110.997 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 94' ' ' ASN . . . . . 0.637 ' C ' HD13 ' A' ' 95' ' ' LEU . 4.1 m-80 -121.88 106.59 11.4 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.539 1.149 . . . . 0.0 109.278 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 95' ' ' LEU . . . . . 0.765 HD11 ' HG2' ' A' ' 93' ' ' MET . 0.0 OUTLIER -105.09 169.49 8.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -179.967 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . 0.557 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 5.3 mm-40 -91.22 113.71 26.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.252 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 97' ' ' LEU . . . . . 0.62 HD12 ' N ' ' A' ' 98' ' ' TYR . 5.3 tp -88.73 123.69 33.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 98' ' ' TYR . . . . . 0.62 ' N ' HD12 ' A' ' 97' ' ' LEU . 20.4 m-85 -137.0 141.97 42.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 110.957 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 99' ' ' TYR . . . . . 0.45 ' CE1' HD11 ' A' ' 97' ' ' LEU . 24.5 m-85 -107.27 144.19 34.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.102 . . . . 0.0 111.033 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 18.9 mm-40 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.307 179.993 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.3 mtt . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.496 0.189 . . . . 0.0 111.019 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.19 157.84 17.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.305 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -52.22 134.57 37.02 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.508 1.13 . . . . 0.0 111.043 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 14.7 m -90.3 149.43 22.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 0.769 . . . . 0.0 109.99 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 52.3 p -55.93 109.78 0.63 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.012 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 1.3 t-80 -169.5 76.03 0.09 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.572 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 37.2 t-80 -165.52 133.51 3.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 109.608 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 2.1 m170 49.83 69.95 0.55 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.594 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 16.0 t60 -156.62 134.86 11.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.56 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.454 ' O ' ' CD2' ' A' ' 10' ' ' HIS . 42.0 p-80 -92.88 100.63 13.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 109.618 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -111.06 -59.5 1.96 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.574 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 17.3 t -59.18 156.67 11.8 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 109.97 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -147.66 104.22 3.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 110.011 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -151.51 161.96 29.4 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.459 1.099 . . . . 0.0 110.972 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -146.75 -70.19 0.25 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 0.766 . . . . 0.0 109.289 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 13.0 m -129.59 134.2 47.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 110.035 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -137.87 162.37 34.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 109.329 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.474 HG12 ' O ' ' A' ' 18' ' ' VAL . 60.6 t -126.88 76.2 75.58 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.311 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 137.76 21.96 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.488 1.783 . . . . 0.0 110.998 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 52.9 ttp180 -114.57 -55.34 2.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 110.273 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . -89.22 136.34 13.52 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.496 1.122 . . . . 0.0 110.967 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.1 132.63 35.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 0.776 . . . . 0.0 110.003 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -175.9 88.48 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 110.301 -179.95 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 121.53 160.55 11.05 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.486 1.116 . . . . 0.0 111.0 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -48.49 162.83 0.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 0.755 . . . . 0.0 109.285 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -125.04 -140.9 0.29 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 109.28 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 2.2 m -70.34 152.9 43.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.416 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' MET . . . . . 0.427 ' SD ' ' ND2' ' A' ' 46' ' ' ASN . 67.9 mmm -103.02 127.54 50.22 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 110.992 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 5.3 pt -128.38 136.92 58.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.502 1.126 . . . . 0.0 109.264 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.449 ' O ' ' N ' ' A' ' 92' ' ' GLY . 0.6 OUTLIER -91.63 141.32 28.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 110.328 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.661 HG21 HD11 ' A' ' 54' ' ' LEU . 4.6 m -118.9 158.4 20.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.291 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.567 HG22 ' HG2' ' A' ' 42' ' ' ARG . 77.3 t -124.27 100.91 8.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.448 1.093 . . . . 0.0 109.312 179.955 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.459 ' SG ' HD11 ' A' ' 71' ' ' LEU . 20.5 m -81.41 120.73 25.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 108.285 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.5 m-80 -87.62 103.25 15.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 109.329 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . 0.402 ' C ' ' OD1' ' A' ' 35' ' ' ASP . 40.7 p30 -91.99 175.42 6.88 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.103 . . . . 0.0 109.278 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 37.0 mmm-85 -103.62 25.65 9.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.124 . . . . 0.0 110.288 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 18.2 mt -95.49 -22.73 17.48 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' GLY . . . . . . . . . . . . . . . 119.31 -37.57 3.12 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.559 1.162 . . . . 0.0 110.951 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.38 143.08 32.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 0.785 . . . . 0.0 109.296 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' LYS . . . . . . . . . . . . . 1.9 mtmt -85.11 164.82 17.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.314 179.947 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 76.3 t -122.7 127.45 74.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.329 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.567 ' HG2' HG22 ' A' ' 32' ' ' VAL . 72.2 mtt85 -108.1 120.43 42.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.122 . . . . 0.0 110.274 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . 0.427 HG11 ' HB3' ' A' ' 57' ' ' LEU . 70.5 t -131.03 139.29 51.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.33 141.73 28.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.335 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . 0.67 ' SG ' HD13 ' A' ' 54' ' ' LEU . 1.3 p -151.14 173.12 14.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 108.31 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . 0.427 ' ND2' ' SD ' ' A' ' 28' ' ' MET . 50.7 m-80 -107.08 160.98 15.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 64.2 p -75.07 -22.96 58.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 110.37 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 36.0 t0 -68.96 -27.34 65.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 109.344 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' ASP . . . . . 0.756 ' O ' HD12 ' A' ' 84' ' ' LEU . 1.6 m-20 -83.47 157.64 22.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 109.326 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' THR . . . . . . . . . . . . . 12.6 p -109.51 170.24 8.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 110.436 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' ILE . . . . . 0.415 ' CG2' ' HE3' ' A' ' 55' ' ' LYS . 47.1 mm -43.48 -46.89 1.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 109.29 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -46.07 -57.72 6.08 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.473 1.108 . . . . 0.0 111.017 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 14.5 m-20 -59.84 -34.42 73.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.56 0.8 . . . . 0.0 109.309 179.948 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' LEU . . . . . 0.67 HD13 ' SG ' ' A' ' 45' ' ' CYS . 38.1 tp -66.07 -55.0 18.75 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 109.319 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.525 ' HG2' HD23 ' A' ' 71' ' ' LEU . 68.2 mttt -45.61 -54.74 7.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 60' ' ' ALA . 4.9 mttm -44.36 -60.64 1.84 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.297 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.558 ' O ' ' HB3' ' A' ' 60' ' ' ALA . 14.6 mt -42.2 -63.42 0.75 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.424 HD12 ' HA ' ' A' ' 55' ' ' LYS . 7.7 mt -44.43 -62.07 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . 0.809 ' HB1' ' O ' ' A' ' 64' ' ' THR . . . -52.53 -29.35 24.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.558 ' HB3' ' O ' ' A' ' 57' ' ' LEU . . . -75.85 -37.0 59.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.566 1.166 . . . . 0.0 109.287 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 61' ' ' GLN . . . . . 0.441 ' N ' ' O ' ' A' ' 57' ' ' LEU . 0.7 OUTLIER -75.37 -54.29 7.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 110.316 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 62' ' ' THR . . . . . . . . . . . . . 46.3 p -69.78 -40.55 75.97 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.547 1.154 . . . . 0.0 110.384 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 110.32 3.55 29.25 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.558 1.161 . . . . 0.0 110.994 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 64' ' ' THR . . . . . 0.809 ' O ' ' HB1' ' A' ' 59' ' ' ALA . 6.7 p -81.24 -175.03 5.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 0.768 . . . . 0.0 110.398 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 65' ' ' ARG . . . . . . . . . . . . . 1.1 mtp180 -99.56 134.41 42.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 110.324 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 66' ' ' TRP . . . . . . . . . . . . . 15.3 p-90 -60.42 -27.84 67.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 108.005 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 67' ' ' ASN . . . . . . . . . . . . . 2.3 p-10 -80.66 -3.02 49.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -122.5 38.67 4.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.118 . . . . 0.0 109.294 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . 0.712 ' CD1' ' HB2' ' A' ' 59' ' ' ALA . 96.2 mt -137.52 128.46 39.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 70' ' ' VAL . . . . . 0.441 ' N ' ' O ' ' A' ' 98' ' ' TYR . 3.4 t -124.81 121.99 62.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 71' ' ' LEU . . . . . 0.784 HD12 ' HB2' ' A' ' 95' ' ' LEU . 4.0 mm? -102.41 114.37 28.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 5.5 mtpt -120.64 148.58 43.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 0.0 109.304 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 3.0 tptp -127.12 97.59 4.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 109.334 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 74' ' ' TRP . . . . . . . . . . . . . 1.8 m95 69.77 -77.37 0.05 Allowed 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 6.2 m-85 -134.53 -43.45 0.76 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 111.009 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 37.2 m -62.82 146.95 51.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 110.412 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 77' ' ' ILE . . . . . . . . . . . . . 2.8 mp -115.48 128.76 72.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.46 1.1 . . . . 0.0 109.287 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 78' ' ' PHE . . . . . . . . . . . . . 22.4 m-85 -90.37 117.72 29.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 111.003 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 79' ' ' LYS . . . . . . . . . . . . . 8.0 mmtt -71.85 177.73 4.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.142 . . . . 0.0 109.334 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 3.8 p-10 -93.99 -10.83 32.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 109.293 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . 0.641 ' CD2' HG23 ' A' ' 82' ' ' VAL . 5.1 p-80 -86.19 -14.87 42.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.587 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.716 HG11 ' CZ ' ' A' ' 87' ' ' TYR . 77.5 t -96.72 139.83 18.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.257 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.2 p -90.04 167.81 12.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.151 . . . . 0.0 110.004 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 84' ' ' LEU . . . . . 0.756 HD12 ' O ' ' A' ' 49' ' ' ASP . 1.4 mp -72.7 -42.63 64.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 0.0 109.325 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 85' ' ' GLY . . . . . . . . . . . . . . . -65.11 -11.92 53.33 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.444 1.09 . . . . 0.0 110.994 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 86' ' ' ASP . . . . . . . . . . . . . 19.9 m-20 -84.99 -39.43 18.07 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 0.772 . . . . 0.0 109.351 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 87' ' ' TYR . . . . . 0.716 ' CZ ' HG11 ' A' ' 82' ' ' VAL . 4.6 m-85 -87.21 4.5 42.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 110.986 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . 0.449 ' O ' ' CD2' ' A' ' 90' ' ' HIS . 1.0 OUTLIER 66.65 15.21 10.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 110.297 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 89' ' ' ILE . . . . . 0.64 ' CD1' HD23 ' A' ' 84' ' ' LEU . 44.2 mt -42.26 135.7 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.315 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 90' ' ' HIS . . . . . 0.449 ' CD2' ' O ' ' A' ' 88' ' ' GLU . 73.3 m-70 -108.04 162.07 14.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.097 . . . . 0.0 109.638 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 91' ' ' ASP . . . . . . . . . . . . . 5.1 t0 -72.98 105.6 4.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.132 . . . . 0.0 109.323 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 92' ' ' GLY . . . . . 0.449 ' N ' ' O ' ' A' ' 30' ' ' GLU . . . 126.96 -11.5 6.93 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.558 1.161 . . . . 0.0 111.0 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 93' ' ' MET . . . . . . . . . . . . . 2.8 tpp -45.39 141.71 2.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 0.745 . . . . 0.0 111.011 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 94' ' ' ASN . . . . . . . . . . . . . 6.6 m-80 -108.18 105.44 15.16 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.537 1.148 . . . . 0.0 109.318 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 95' ' ' LEU . . . . . 0.784 ' HB2' HD12 ' A' ' 71' ' ' LEU . 0.6 OUTLIER -99.3 123.27 43.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . 0.568 ' HB3' ' CE2' ' A' ' 98' ' ' TYR . 44.4 mt-10 -58.31 113.86 2.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 110.29 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 97' ' ' LEU . . . . . 0.627 ' CD1' HG23 ' A' ' 69' ' ' ILE . 21.8 tp -88.06 124.75 34.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 98' ' ' TYR . . . . . 0.568 ' CE2' ' HB3' ' A' ' 96' ' ' GLU . 19.8 m-85 -139.81 132.08 28.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 111.011 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 99' ' ' TYR . . . . . . . . . . . . . 21.0 m-85 -94.07 132.47 38.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 111.031 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 100' ' ' GLN . . . . . . . . . . . . . 7.5 mm100 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 110.282 -179.998 . . . . . . . . 0 0 . 1 stop_ save_