data_5t8a_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 5t8a _Structure_validation_residue.Date_analyzed 2017-09-15 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 ' 2' ' ' LYS . . . . . . . . . . . . . 59.9 pttt . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.194 -0.669 . . . . 0.0 109.194 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.592 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 62.6 m -126.3 173.5 9.27 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.449 1.093 . . . . 0.0 108.325 176.071 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 90.8 m-20 -96.55 140.89 30.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.551 1.157 . . . . 0.0 109.352 -170.649 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 99.5 mttt -69.58 178.42 2.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.446 1.091 . . . . 0.0 109.245 168.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 44.1 tp -54.08 -37.12 63.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.244 167.655 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 87.1 t -81.92 120.66 78.05 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.288 169.397 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 50.8 Cg_endo -80.23 -4.74 13.31 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.609 1.847 . . . . 0.0 111.108 -165.388 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.7 pt -108.19 19.69 5.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.41 1.069 . . . . 0.0 109.188 -178.565 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -145.9 136.09 23.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.267 173.557 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 53.9 p90 -115.55 160.16 20.32 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.512 1.133 . . . . 0.0 110.932 -175.434 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 56.3 mtpt -116.74 145.72 43.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.414 1.071 . . . . 0.0 109.386 170.688 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.1 m -81.06 130.23 34.92 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 110.373 171.175 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 92.5 m -70.93 150.64 95.08 Favored Pre-proline 0 C--N 1.324 -0.528 0 O-C-N 124.535 1.147 . . . . 0.0 108.411 -174.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.434 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 75.6 Cg_endo -70.46 156.41 61.58 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.448 1.762 . . . . 0.0 111.068 175.524 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -56.43 131.01 47.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.331 -179.42 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.15 -18.43 57.48 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.574 1.172 . . . . 0.0 111.055 177.554 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.434 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 2.5 mptp? -94.88 148.45 22.29 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.429 0.723 . . . . 0.0 109.263 176.357 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -135.6 -49.4 0.71 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.092 . . . . 0.0 109.305 -170.472 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 48.2 mt -85.16 156.91 20.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.13 . . . . 0.0 109.283 -164.263 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 73.3 m -107.46 129.27 54.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.52 1.138 . . . . 0.0 108.292 177.795 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.0 p90 -121.55 151.68 40.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.135 . . . . 0.0 110.992 -177.129 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.1 ptpt -131.89 148.54 52.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 109.351 172.689 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 85.2 mtp -112.37 137.63 50.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 111.016 -176.575 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 93.2 m-85 -115.81 166.62 11.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.926 172.182 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.0 mtt -115.25 143.62 44.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 110.996 163.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.9 mmm -48.28 -30.88 5.25 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 0.0 111.028 -172.082 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.1 t -62.35 -76.64 0.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.099 170.415 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.451 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 59.8 t0 -85.62 81.97 8.43 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.515 1.135 . . . . 0.0 109.312 -174.083 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.474 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.02 -18.14 56.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.255 174.426 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 90.2 m -73.14 -44.98 59.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.581 1.176 . . . . 0.0 110.365 -172.004 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.451 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 36.7 mm -126.33 124.81 24.51 Favored Pre-proline 0 C--N 1.323 -0.556 0 O-C-N 124.534 1.146 . . . . 0.0 109.387 -174.55 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.7 Cg_endo -71.82 158.18 53.57 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.531 1.806 . . . . 0.0 110.986 178.659 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 30.0 m -116.13 -21.9 4.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.359 1.037 . . . . 0.0 109.26 -162.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 40.6 mtpt -148.21 145.69 28.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.298 178.39 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -145.38 144.1 30.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 0.0 110.252 -179.443 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -169.86 -166.04 28.19 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.515 1.134 . . . . 0.0 110.965 -176.682 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.592 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 15.9 m -106.58 154.98 20.11 Favored 'General case' 0 C--N 1.324 -0.519 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 179.888 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.484 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.6 tt -160.04 161.78 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.596 1.185 . . . . 0.0 109.236 170.583 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . 0.41 ' HB3' ' HA ' ' A' ' 18' ' ' LYS . 25.5 p-10 -89.04 -48.56 7.33 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.59 1.181 . . . . 0.0 109.283 -178.823 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.0 t -114.5 128.67 71.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.243 -178.766 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.5 t -69.9 122.88 87.43 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 108.217 -173.55 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.484 ' HD3' HD13 ' A' ' 39' ' ' ILE . 46.7 Cg_endo -70.11 137.9 35.48 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.463 1.77 . . . . 0.0 110.931 -178.617 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.21 156.23 39.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 -179.287 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.2 m-20 -73.34 142.29 47.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.526 1.141 . . . . 0.0 109.316 -174.204 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 91.5 p -110.2 176.51 5.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.553 1.158 . . . . 0.0 110.035 177.781 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.04 -24.41 55.17 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.492 1.12 . . . . 0.0 109.385 -176.654 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.5 mt -96.97 -49.35 5.06 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.501 1.125 . . . . 0.0 109.339 -172.503 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.4 m -124.75 145.83 31.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.568 1.168 . . . . 0.0 109.281 -175.175 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -106.02 145.84 30.87 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.564 1.165 . . . . 0.0 109.364 179.143 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.7 m-85 -117.01 128.12 54.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 111.095 -178.309 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 55.7 t -124.5 130.21 73.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.121 . . . . 0.0 109.312 173.728 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 19.8 m -121.51 159.93 25.29 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.49 1.119 . . . . 0.0 108.218 -179.101 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.1 p -158.01 148.81 20.82 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.528 1.143 . . . . 0.0 108.289 177.062 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.3 p-10 -104.84 33.71 3.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -160.431 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.426 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 62.1 p -135.07 170.84 15.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 110.333 175.566 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 49.2 m-20 -80.75 137.68 36.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.397 1.06 . . . . 0.0 109.261 -171.176 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.1 mtp180 52.5 35.32 17.43 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 110.382 173.125 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.426 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 23.4 p -86.23 -29.83 22.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.648 1.217 . . . . 0.0 108.28 -177.302 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.1 p-10 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.549 1.155 . . . . 0.0 109.347 -177.776 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.4 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 16.7 ptmt . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.643 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 58.0 m -118.58 164.98 14.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.362 1.039 . . . . 0.0 108.391 -177.192 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 91.1 m-20 -95.43 140.04 30.86 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.13 . . . . 0.0 109.31 -170.069 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.0 mttt -69.78 179.35 2.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.418 1.074 . . . . 0.0 109.362 171.172 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 51.3 tp -54.39 -36.35 63.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 165.7 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.43 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 92.6 t -78.8 116.52 60.38 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.148 . . . . 0.0 109.254 171.015 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.43 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 51.2 Cg_exo -66.04 -18.51 56.93 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.502 1.79 . . . . 0.0 111.035 -169.407 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.9 pt -106.63 23.5 2.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.328 -171.444 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -146.37 137.45 24.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 173.441 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.8 p90 -117.62 157.75 25.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.555 1.159 . . . . 0.0 111.049 -176.493 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.4 mttt -113.48 145.41 41.23 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.566 1.166 . . . . 0.0 109.408 168.166 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 88.5 m -76.96 132.68 39.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.378 1.049 . . . . 0.0 110.428 170.636 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.454 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 92.2 m -70.43 149.32 95.68 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 108.272 -173.767 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.441 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 89.8 Cg_endo -74.85 156.89 43.67 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.43 1.752 . . . . 0.0 111.117 177.184 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.76 131.58 49.66 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.551 1.157 . . . . 0.0 110.303 179.622 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.3 -18.51 57.34 Favored Glycine 0 CA--C 1.531 1.091 0 O-C-N 124.453 1.095 . . . . 0.0 111.045 177.338 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.441 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 2.5 mptp? -96.48 149.78 21.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.606 0.827 . . . . 0.0 109.329 177.808 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.4 t-20 -135.73 -46.96 0.67 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.607 1.192 . . . . 0.0 109.307 -170.095 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 55.3 mt -87.4 160.03 18.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.437 1.086 . . . . 0.0 109.211 -165.317 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 71.2 m -107.99 132.92 53.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 108.327 174.339 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.418 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.4 p90 -122.54 151.78 41.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.595 1.184 . . . . 0.0 111.01 -177.297 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.0 ptpt -132.8 143.92 49.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.134 . . . . 0.0 109.218 169.506 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.5 mtm -112.56 137.93 50.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.092 . . . . 0.0 111.038 -178.356 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.442 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 80.3 m-85 -112.68 168.57 9.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 110.996 174.324 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.402 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -116.5 142.84 46.35 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.568 1.167 . . . . 0.0 111.027 164.281 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.1 mmm -47.31 -30.03 2.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.633 1.208 . . . . 0.0 111.1 -173.692 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -64.24 -66.79 0.5 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.519 1.137 . . . . 0.0 110.022 173.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.438 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 62.6 t0 -96.37 83.63 3.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 109.31 -175.876 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.466 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.78 -19.87 51.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 0.0 109.331 175.049 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.8 m -72.03 -44.98 62.51 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.493 1.12 . . . . 0.0 110.411 -172.454 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.438 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 38.7 mm -125.77 126.15 24.91 Favored Pre-proline 0 C--N 1.326 -0.426 0 O-C-N 124.527 1.142 . . . . 0.0 109.312 -175.173 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.8 Cg_endo -70.09 157.53 59.45 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.537 1.809 . . . . 0.0 111.045 178.151 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 27.6 m -113.82 -21.58 5.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.402 1.064 . . . . 0.0 109.206 -164.336 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 41.9 mtpt -148.97 146.44 27.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.573 1.171 . . . . 0.0 109.406 177.557 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.82 146.72 32.23 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.519 1.137 . . . . 0.0 110.352 179.803 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.7 -164.37 28.03 Favored Glycine 0 CA--C 1.533 1.157 0 O-C-N 124.575 1.172 . . . . 0.0 110.986 -177.495 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.643 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 33.7 m -104.71 154.86 19.45 Favored 'General case' 0 C--N 1.324 -0.513 0 N-CA-C 108.214 -1.032 . . . . 0.0 108.214 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.482 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.9 tt -160.03 161.1 1.56 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.508 1.13 . . . . 0.0 109.284 173.427 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.2 p-10 -89.61 -52.2 5.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.127 . . . . 0.0 109.306 -178.047 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.5 t -115.54 125.78 72.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 -177.041 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 41.9 t -70.28 118.73 66.79 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 108.215 -176.647 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.482 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.6 Cg_endo -72.23 142.54 37.88 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.562 1.822 . . . . 0.0 111.083 179.421 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.96 160.13 31.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.939 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.4 m-20 -72.4 144.03 48.32 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.573 1.17 . . . . 0.0 109.277 -173.346 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.3 p -110.21 176.6 4.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.051 178.442 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.26 -26.91 56.45 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.551 1.157 . . . . 0.0 109.311 -176.148 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -96.36 -47.97 5.78 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.138 . . . . 0.0 109.254 -172.049 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.7 m -124.98 147.3 29.64 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.572 0 O-C-N 124.59 1.182 . . . . 0.0 109.401 -175.55 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.442 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -105.51 145.26 31.15 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.584 1.177 . . . . 0.0 109.281 179.008 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.417 ' CD2' ' HG2' ' A' ' 43' ' ' PRO . 98.7 m-85 -116.77 127.56 54.46 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.452 1.095 . . . . 0.0 111.049 -177.749 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . 0.418 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 59.6 t -124.72 132.79 70.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.128 . . . . 0.0 109.28 172.585 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 21.8 m -122.38 160.2 25.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 108.312 178.252 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.5 p -158.65 148.62 19.56 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.137 . . . . 0.0 108.243 175.694 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.5 p-10 -104.88 32.9 3.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.37 -160.689 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.426 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 62.3 p -135.12 171.4 14.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.562 1.164 . . . . 0.0 110.395 175.254 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.4 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 67.9 m-20 -83.04 139.81 33.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 109.329 -171.248 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.3 mtp180 52.32 34.99 15.98 Favored 'General case' 0 C--N 1.323 -0.571 0 O-C-N 124.487 1.117 . . . . 0.0 110.241 174.626 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.426 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 24.6 p -87.37 -30.05 21.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 108.26 -177.688 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.6 p-10 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.553 1.158 . . . . 0.0 109.257 -177.956 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 89.4 mttt . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.618 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 76.5 m -120.05 165.23 14.99 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.452 1.095 . . . . 0.0 108.335 173.199 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.4 m-20 -97.31 142.29 29.37 Favored 'General case' 0 C--N 1.327 -0.393 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 -168.488 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 62.0 mtpt -78.07 178.84 7.21 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.46 1.1 . . . . 0.0 109.28 172.886 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 55.8 tp -52.03 -38.49 57.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.245 169.828 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 85.6 t -78.57 119.83 78.76 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.128 . . . . 0.0 109.384 170.066 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.2 Cg_endo -80.13 -5.81 13.77 Favored 'Trans proline' 0 C--N 1.361 1.233 0 O-C-N 124.475 1.776 . . . . 0.0 111.023 -166.468 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -108.99 21.73 4.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.408 1.067 . . . . 0.0 109.351 179.065 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -143.83 132.69 22.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 109.379 175.835 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 50.6 p90 -115.45 159.37 21.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.364 1.04 . . . . 0.0 111.104 179.483 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 59.6 mtpt -117.9 150.31 39.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.546 1.154 . . . . 0.0 109.294 168.78 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.2 m -79.32 129.99 35.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 0.0 110.362 176.052 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.454 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 95.7 m -71.12 147.24 93.45 Favored Pre-proline 0 C--N 1.326 -0.42 0 O-C-N 124.472 1.107 . . . . 0.0 108.345 -175.06 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.443 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 79.6 Cg_endo -70.18 155.7 63.95 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.483 1.781 . . . . 0.0 110.995 173.133 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.99 133.98 55.98 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.55 1.156 . . . . 0.0 110.375 179.048 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.97 -23.71 34.98 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.482 1.114 . . . . 0.0 111.011 178.749 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.497 ' CD ' ' N ' ' A' ' 18' ' ' LYS . 9.9 mptt -89.55 152.66 21.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.542 0.79 . . . . 0.0 109.31 176.387 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.6 t-20 -153.67 -29.05 0.13 Allowed 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.552 1.157 . . . . 0.0 109.361 -168.519 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.4 mt -91.98 154.82 18.55 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.488 1.117 . . . . 0.0 109.341 -179.128 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 77.2 m -110.39 134.37 52.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 108.325 171.67 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.406 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.2 p90 -121.0 150.25 41.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 0.0 111.001 -175.904 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.401 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 16.6 ptpt -133.61 140.55 47.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.423 1.077 . . . . 0.0 109.3 170.716 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.5 mtm -110.23 137.96 47.26 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.551 1.157 . . . . 0.0 111.039 -176.497 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.445 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 72.2 m-85 -113.64 168.19 9.98 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 0.0 110.966 174.458 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.416 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.5 mtt -118.78 143.78 46.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 0.0 110.983 165.136 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.3 mmm -48.65 -27.47 2.87 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.592 1.182 . . . . 0.0 111.04 -173.761 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -61.91 -75.85 0.07 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.586 1.179 . . . . 0.0 109.92 170.529 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.524 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 63.6 t0 -91.6 85.59 5.75 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.476 1.11 . . . . 0.0 109.363 -174.762 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.471 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.38 -19.9 52.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 109.254 175.505 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.0 m -72.7 -45.13 60.36 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.433 1.083 . . . . 0.0 110.324 -172.405 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.524 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 38.4 mm -125.19 125.78 25.22 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.455 1.097 . . . . 0.0 109.368 -174.354 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . 0.401 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 64.1 Cg_endo -70.81 157.37 58.55 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.511 1.795 . . . . 0.0 111.006 178.245 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 21.2 m -111.34 -24.61 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.437 1.086 . . . . 0.0 109.293 -163.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 36.3 mtpt -148.88 145.19 27.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 178.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -143.94 148.11 34.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.091 . . . . 0.0 110.224 -179.482 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.47 -164.08 27.37 Favored Glycine 0 CA--C 1.532 1.111 0 O-C-N 124.517 1.136 . . . . 0.0 111.029 -177.573 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.618 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 37.6 m -100.96 155.8 17.76 Favored 'General case' 0 C--N 1.324 -0.533 0 N-CA-C 108.274 -1.01 . . . . 0.0 108.274 179.813 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.531 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.2 tt -160.81 160.03 1.74 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.473 1.108 . . . . 0.0 109.335 171.007 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.6 p-10 -89.99 -52.04 5.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.601 1.188 . . . . 0.0 109.338 -179.35 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.7 t -115.39 124.45 71.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.445 1.091 . . . . 0.0 109.288 -176.514 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.6 t -70.08 119.91 74.71 Favored Pre-proline 0 C--N 1.326 -0.428 0 O-C-N 124.536 1.147 . . . . 0.0 108.316 -176.656 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.531 ' HD3' HD13 ' A' ' 39' ' ' ILE . 67.4 Cg_endo -73.81 144.38 34.8 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.601 1.843 . . . . 0.0 110.981 179.653 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.07 160.12 31.61 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.555 1.159 . . . . 0.0 109.339 -179.752 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.7 m-20 -73.73 145.4 45.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.352 -173.641 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.0 p -109.62 177.22 4.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 110.036 177.23 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.55 -28.09 56.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.278 -177.143 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.7 mt -94.61 -48.58 6.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 109.327 -172.225 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.8 m -124.07 146.61 29.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.105 . . . . 0.0 109.33 -175.578 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.445 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -105.94 144.53 32.54 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 109.285 179.227 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.4 m-85 -116.0 128.2 55.54 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.122 . . . . 0.0 110.974 -178.217 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . 0.406 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.2 t -125.45 131.78 71.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 0.0 109.216 172.919 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 19.1 m -121.03 158.05 28.64 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.443 1.09 . . . . 0.0 108.291 178.312 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.5 p -153.79 147.11 24.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 108.325 175.117 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.4 p-10 -104.15 32.57 3.91 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 -158.641 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.414 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 67.7 p -135.55 172.88 12.38 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 0.0 110.388 176.36 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 43.9 m-20 -79.96 139.04 37.19 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.602 1.189 . . . . 0.0 109.332 -172.727 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 71.9 mtp180 51.36 36.34 16.18 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.543 1.152 . . . . 0.0 110.331 171.508 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.414 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 19.5 p -88.1 -30.05 20.15 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.458 1.098 . . . . 0.0 108.368 -176.186 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.4 p-10 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.588 1.18 . . . . 0.0 109.294 -177.195 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.428 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 49.1 pttt . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.625 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 64.6 m -124.29 167.27 14.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 108.174 174.296 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.2 m-20 -95.42 140.72 29.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.232 -170.504 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.9 mttt -72.59 179.97 3.31 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.449 1.093 . . . . 0.0 109.26 174.624 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 51.9 tp -55.7 -36.65 67.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.599 1.187 . . . . 0.0 109.195 161.875 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.499 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 95.5 t -76.51 116.63 58.19 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.426 1.079 . . . . 0.0 109.33 172.092 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.499 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 50.5 Cg_exo -65.81 -18.36 57.83 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.584 1.834 . . . . 0.0 110.971 -170.103 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 41.9 pt -109.56 24.82 3.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 -171.207 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -148.03 140.03 24.08 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.458 1.099 . . . . 0.0 109.322 176.16 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -122.79 157.46 32.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.452 1.095 . . . . 0.0 111.006 -177.844 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.4 mttt -111.87 148.89 32.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.427 1.079 . . . . 0.0 109.255 173.947 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 84.9 m -79.4 129.87 34.88 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.601 1.188 . . . . 0.0 110.374 171.874 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.466 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 97.6 m -71.16 145.5 91.21 Favored Pre-proline 0 C--N 1.323 -0.571 0 O-C-N 124.544 1.153 . . . . 0.0 108.329 -173.207 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.449 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 93.1 Cg_endo -71.04 155.14 62.17 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.469 1.773 . . . . 0.0 110.991 172.167 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -58.26 136.28 57.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.411 1.069 . . . . 0.0 110.26 178.649 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.15 -20.65 49.68 Favored Glycine 0 CA--C 1.529 0.917 0 O-C-N 124.399 1.062 . . . . 0.0 111.049 176.705 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.468 ' CD ' ' N ' ' A' ' 18' ' ' LYS . 10.7 mptt -89.96 153.7 20.4 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.467 0.745 . . . . 0.0 109.282 177.156 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.7 t30 -152.02 -28.42 0.17 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.318 -167.41 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 26.8 mt -95.48 157.85 15.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 179.34 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 74.0 m -108.87 138.92 44.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.135 . . . . 0.0 108.333 166.743 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.2 p90 -123.32 150.26 43.83 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.421 1.076 . . . . 0.0 111.026 -177.178 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.411 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 16.7 ptpt -133.01 141.95 48.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.577 1.173 . . . . 0.0 109.353 169.252 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 73.9 mtm -113.1 138.1 50.44 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.568 1.168 . . . . 0.0 111.013 -177.522 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.422 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 79.3 m-85 -112.98 165.46 12.33 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.6 1.187 . . . . 0.0 110.926 175.435 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.425 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.8 mtt -118.01 142.95 46.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.582 1.176 . . . . 0.0 110.908 165.629 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.6 mmm -48.34 -27.14 2.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 0.0 111.01 -173.623 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -60.39 -76.09 0.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.073 170.425 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.432 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 63.7 t0 -93.81 86.13 5.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.322 -175.109 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.462 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.58 -19.94 51.65 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.436 1.085 . . . . 0.0 109.275 175.356 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.5 m -72.25 -45.04 61.84 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.59 1.182 . . . . 0.0 110.471 -172.05 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.432 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 38.4 mm -125.46 126.79 25.03 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.454 1.096 . . . . 0.0 109.289 -175.514 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . 0.411 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 58.3 Cg_endo -69.44 155.03 68.14 Favored 'Trans proline' 0 C--N 1.359 1.112 0 O-C-N 124.443 1.76 . . . . 0.0 110.942 178.729 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 29.5 m -114.0 -19.39 6.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.555 1.159 . . . . 0.0 109.261 -163.077 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 40.3 mtpt -148.11 142.88 26.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 109.38 175.287 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -145.04 144.0 30.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.425 1.078 . . . . 0.0 110.269 -178.561 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -171.47 -163.29 25.19 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.545 1.153 . . . . 0.0 110.942 -177.347 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.625 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 72.0 m -101.39 155.06 18.28 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.209 -1.034 . . . . 0.0 108.209 179.442 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.469 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.8 tt -159.95 158.2 2.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 174.338 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 19.9 p-10 -90.04 -53.6 4.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.617 1.198 . . . . 0.0 109.348 -179.409 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 63.6 t -115.73 123.27 70.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.373 -175.798 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.2 t -70.74 118.76 67.96 Favored Pre-proline 0 C--N 1.324 -0.538 0 O-C-N 124.484 1.115 . . . . 0.0 108.304 -177.306 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.469 ' HD3' HD13 ' A' ' 39' ' ' ILE . 69.3 Cg_endo -73.21 144.91 38.04 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.509 1.794 . . . . 0.0 110.976 178.179 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.06 160.56 28.62 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.564 1.165 . . . . 0.0 109.354 -179.542 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.5 m-20 -74.37 145.4 43.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.37 1.044 . . . . 0.0 109.231 -173.041 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.7 p -110.91 176.62 4.95 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.455 1.097 . . . . 0.0 110.016 177.155 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.69 -30.06 59.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 0.0 109.258 -177.383 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.3 mt -92.41 -47.81 6.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.292 -171.454 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.0 m -124.98 146.76 30.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.152 . . . . 0.0 109.291 -176.483 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.422 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.9 tttt -106.8 145.23 32.35 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.122 . . . . 0.0 109.314 178.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.6 m-85 -116.61 127.32 54.37 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 1.153 . . . . 0.0 110.976 -178.273 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 59.0 t -124.54 130.02 73.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.153 172.936 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 29.2 m -120.51 154.33 35.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.444 1.09 . . . . 0.0 108.277 178.524 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.3 p -151.87 143.8 23.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.41 1.069 . . . . 0.0 108.314 175.7 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 51.1 p-10 -100.81 33.44 2.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -158.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.41 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 70.3 p -135.91 172.57 12.81 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.379 1.049 . . . . 0.0 110.412 176.624 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.428 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 53.1 m-20 -81.65 139.94 34.68 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.571 1.17 . . . . 0.0 109.287 -172.084 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 73.9 mtp180 51.24 34.95 12.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 110.283 172.426 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.41 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 21.5 p -87.08 -30.01 21.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.59 1.181 . . . . 0.0 108.25 -177.518 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.6 p-10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 -176.658 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.427 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 48.2 pttt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.322 -0.621 . . . . 0.0 109.322 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.574 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 73.0 m -124.96 167.01 15.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 108.265 174.802 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 91.8 m-20 -95.82 142.57 27.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 109.331 -170.02 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 58.4 mtpt -79.96 179.16 7.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.571 1.169 . . . . 0.0 109.351 173.561 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 57.9 tp -52.98 -38.27 62.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 1.156 . . . . 0.0 109.278 169.457 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 85.7 t -79.61 121.03 82.1 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.274 171.078 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 54.7 Cg_endo -80.2 -4.86 13.4 Favored 'Trans proline' 0 C--N 1.361 1.226 0 O-C-N 124.497 1.788 . . . . 0.0 111.018 -166.345 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.1 pt -110.65 21.56 5.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.578 1.174 . . . . 0.0 109.314 179.219 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.09 135.89 26.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.417 1.073 . . . . 0.0 109.29 176.794 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -122.93 157.45 32.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.569 1.168 . . . . 0.0 110.983 -178.466 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.5 mttt -114.27 149.01 36.55 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.495 1.122 . . . . 0.0 109.306 172.727 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.6 m -78.07 131.33 37.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.482 1.114 . . . . 0.0 110.385 172.844 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.459 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 95.8 m -70.78 146.16 93.02 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 108.294 -173.093 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.469 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 97.4 Cg_endo -71.09 158.1 55.96 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.463 1.77 . . . . 0.0 110.982 172.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.1 tt0 -57.56 134.09 55.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.45 1.094 . . . . 0.0 110.25 -179.5 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.02 -20.28 51.45 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.442 1.089 . . . . 0.0 111.091 175.532 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.518 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 10.6 mptt -90.17 152.17 21.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 0.797 . . . . 0.0 109.373 177.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.5 t-20 -153.94 -28.12 0.13 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.394 -167.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 26.7 mt -92.68 154.89 18.07 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.527 1.142 . . . . 0.0 109.234 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.509 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 74.6 m -111.01 125.64 53.96 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.441 1.088 . . . . 0.0 108.318 173.331 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 10.6 p90 -111.9 149.59 31.65 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.469 1.106 . . . . 0.0 110.94 -175.682 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 18.1 ptpt -133.91 141.02 47.17 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.098 . . . . 0.0 109.252 169.405 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.8 mtm -110.59 137.62 48.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 111.068 -176.88 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.451 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 66.7 m-85 -113.49 169.83 8.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.622 1.201 . . . . 0.0 110.992 174.016 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.0 mtt -114.61 143.47 44.96 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.468 1.105 . . . . 0.0 110.951 163.127 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' MET . . . . . 0.401 ' HA ' HD11 ' A' ' 30' ' ' LEU . 91.4 mmm -48.17 -30.65 4.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 111.032 -172.628 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.5 t -64.14 -65.96 0.61 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 110.034 173.397 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.404 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 62.5 t0 -94.94 81.71 3.76 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.522 1.139 . . . . 0.0 109.234 -174.902 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.451 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -79.07 -16.59 56.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.437 1.085 . . . . 0.0 109.261 175.151 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 91.2 m -74.11 -45.07 51.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.388 -172.947 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.404 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 36.6 mm -126.54 125.2 24.44 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.313 -174.463 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 66.0 Cg_endo -70.88 157.87 57.03 Favored 'Trans proline' 0 C--N 1.359 1.1 0 O-C-N 124.515 1.797 . . . . 0.0 110.945 178.019 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 25.0 m -113.93 -22.74 4.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.556 1.16 . . . . 0.0 109.246 -164.941 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 39.5 mtpt -148.16 145.91 28.52 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.425 1.078 . . . . 0.0 109.351 177.658 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.61 147.2 32.83 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.509 1.131 . . . . 0.0 110.327 -179.589 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.79 -164.56 29.12 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.59 1.181 . . . . 0.0 110.957 -178.448 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.574 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 80.3 m -100.48 155.19 17.97 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.266 -1.013 . . . . 0.0 108.266 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.5 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.0 tt -159.94 160.61 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.403 1.064 . . . . 0.0 109.367 170.478 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.5 p-10 -90.11 -51.67 5.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.1 . . . . 0.0 109.309 -177.943 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.5 t -115.26 125.24 72.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 109.251 -177.536 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.3 t -70.19 119.39 71.64 Favored Pre-proline 0 C--N 1.324 -0.542 0 O-C-N 124.528 1.142 . . . . 0.0 108.292 -176.494 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.5 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.1 Cg_endo -73.02 142.91 35.37 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.462 1.769 . . . . 0.0 110.964 -179.925 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.16 159.98 31.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.406 1.066 . . . . 0.0 109.288 179.899 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 97.3 m-20 -72.58 147.74 45.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.604 1.19 . . . . 0.0 109.192 -173.403 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.3 p -112.61 177.06 4.76 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.389 1.056 . . . . 0.0 110.033 178.142 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.5 mt -77.34 -24.33 50.76 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.401 1.063 . . . . 0.0 109.265 -176.329 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.8 mt -98.08 -49.23 4.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.283 -172.936 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.5 m -124.7 146.93 29.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.097 . . . . 0.0 109.298 -174.693 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.451 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -104.3 145.14 30.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.105 . . . . 0.0 109.278 179.068 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.4 m-85 -116.81 127.43 54.31 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.538 1.149 . . . . 0.0 111.08 -178.25 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.8 t -125.34 132.33 71.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 109.293 173.738 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 18.8 m -121.48 153.52 37.81 Favored 'General case' 0 C--N 1.323 -0.57 0 O-C-N 124.532 1.145 . . . . 0.0 108.371 177.59 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.8 p -148.56 143.68 26.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 108.257 172.654 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 51.2 p-10 -100.51 32.02 3.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -158.47 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 71.1 p -134.59 172.33 13.08 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.468 1.105 . . . . 0.0 110.41 175.687 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.427 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 54.8 m-20 -79.21 136.33 37.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.421 1.076 . . . . 0.0 109.298 -171.209 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.5 mtp180 52.25 33.99 13.73 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.58 1.175 . . . . 0.0 110.363 171.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.509 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 29.7 p -87.66 -27.14 22.64 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.459 1.1 . . . . 0.0 108.294 -178.088 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.8 p-10 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.353 -179.492 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.445 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 47.7 pttt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.666 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 65.2 m -125.31 166.74 15.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 108.328 174.3 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 90.3 m-20 -95.01 142.49 27.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.347 -170.255 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 58.4 mtpt -79.82 178.74 7.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.242 173.487 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 53.8 tp -53.11 -39.54 63.49 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.662 1.226 . . . . 0.0 109.32 169.098 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 87.0 t -77.17 120.21 80.68 Favored Pre-proline 0 C--N 1.326 -0.421 0 O-C-N 124.478 1.111 . . . . 0.0 109.364 170.374 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.4 Cg_endo -80.11 -3.66 12.8 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.546 1.814 . . . . 0.0 110.978 -166.44 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -112.2 20.6 6.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.5 1.125 . . . . 0.0 109.213 179.897 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.41 132.91 22.08 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.504 1.128 . . . . 0.0 109.35 177.22 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.8 p90 -119.12 159.03 24.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.356 1.035 . . . . 0.0 111.069 -179.202 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 97.1 mttt -115.92 150.13 37.61 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.443 1.089 . . . . 0.0 109.259 172.302 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.1 m -78.39 129.94 35.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 110.445 171.867 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.43 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 82.7 m -71.05 149.08 94.66 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.56 1.162 . . . . 0.0 108.357 -173.47 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.472 ' HD2' ' HB2' ' A' ' 38' ' ' CYS . 92.1 Cg_endo -71.82 157.9 54.18 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.531 1.806 . . . . 0.0 110.989 173.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.0 tt0 -57.96 135.46 56.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.408 1.067 . . . . 0.0 110.4 -179.847 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.79 -18.68 56.85 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.575 1.172 . . . . 0.0 111.061 174.766 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.752 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -90.62 153.4 20.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 0.788 . . . . 0.0 109.437 177.888 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.7 t30 -151.19 -30.05 0.18 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -165.524 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 26.3 mt -94.94 158.5 15.45 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.098 . . . . 0.0 109.332 179.356 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.454 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 82.3 m -109.42 139.69 44.07 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 108.287 167.39 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 15.3 p90 -123.29 150.55 43.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.558 1.161 . . . . 0.0 111.033 -177.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.5 ptpt -133.24 141.4 48.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.135 . . . . 0.0 109.281 169.204 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 73.9 mtm -112.24 139.02 48.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.15 . . . . 0.0 111.041 -176.536 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.419 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 74.9 m-85 -114.81 166.92 11.24 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 111.012 175.795 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.415 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.7 mtt -118.15 143.14 46.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.577 1.173 . . . . 0.0 110.974 165.149 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.8 mmm -46.83 -30.17 2.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 110.848 -173.761 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -60.07 -75.99 0.05 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.447 1.092 . . . . 0.0 110.026 171.762 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.477 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 62.4 t0 -91.98 85.08 5.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.209 -175.001 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.471 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.3 -20.33 51.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.389 1.055 . . . . 0.0 109.235 174.81 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 96.4 m -71.82 -44.96 63.02 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 110.371 -172.411 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.477 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 37.9 mm -125.89 126.32 24.85 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.574 1.171 . . . . 0.0 109.265 -175.556 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 58.5 Cg_endo -69.12 157.16 62.69 Favored 'Trans proline' 0 C--N 1.361 1.236 0 O-C-N 124.376 1.724 . . . . 0.0 110.919 178.601 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.6 m -113.32 -20.49 6.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.496 1.123 . . . . 0.0 109.24 -164.01 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 39.0 mtpt -149.51 146.35 27.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.339 176.474 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.96 146.75 32.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.391 1.057 . . . . 0.0 110.352 -179.802 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.43 -163.81 26.89 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.385 1.053 . . . . 0.0 110.987 -177.121 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.666 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 28.7 m -103.33 155.13 18.69 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 108.233 -1.025 . . . . 0.0 108.233 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.492 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.6 tt -160.73 161.2 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.232 171.515 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 21.5 p-10 -89.96 -52.36 5.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.454 1.096 . . . . 0.0 109.33 179.747 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 67.5 t -114.94 124.44 71.6 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.557 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 -175.158 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 46.5 t -70.55 119.5 72.93 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.379 1.05 . . . . 0.0 108.363 -176.25 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.492 ' HD3' HD13 ' A' ' 39' ' ' ILE . 57.9 Cg_endo -71.93 142.69 39.35 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.488 1.783 . . . . 0.0 110.911 179.628 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.89 158.41 34.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 -179.538 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.5 m-20 -73.67 144.0 46.01 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.154 . . . . 0.0 109.227 -172.928 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.9 p -110.28 176.79 4.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.419 1.074 . . . . 0.0 109.949 177.614 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.51 -29.35 59.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 109.308 -176.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.3 mt -93.88 -47.97 6.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.149 . . . . 0.0 109.386 -171.554 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.9 m -124.91 146.87 29.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.415 0 O-C-N 124.431 1.082 . . . . 0.0 109.23 -175.832 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.419 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -107.78 145.29 33.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.581 1.176 . . . . 0.0 109.327 178.736 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.8 m-85 -118.19 127.87 54.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 111.055 -178.92 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.5 t -124.44 130.84 73.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 109.356 174.017 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . 0.403 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 21.1 m -120.01 154.0 35.2 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.514 1.134 . . . . 0.0 108.349 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.0 p -150.4 143.87 25.09 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.518 1.136 . . . . 0.0 108.414 173.924 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 51.3 p-10 -101.03 32.67 3.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.3 -158.58 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 74.2 p -134.99 172.2 13.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.095 . . . . 0.0 110.459 175.266 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.445 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 52.7 m-20 -79.07 137.14 37.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.457 1.098 . . . . 0.0 109.311 -171.543 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 79.3 mtp180 51.89 33.72 12.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.435 1.084 . . . . 0.0 110.22 172.284 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.454 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 29.8 p -87.36 -27.23 22.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.12 . . . . 0.0 108.272 -177.67 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.1 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -179.368 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.42 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.64 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 58.2 m -115.05 164.92 13.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 108.222 -178.734 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 89.9 m-20 -96.51 139.96 31.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 -169.334 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.7 mttt -70.93 179.43 2.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.575 1.172 . . . . 0.0 109.253 172.47 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 44.3 tp -51.73 -40.0 59.42 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 174.692 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.465 HG12 HG12 ' A' ' 9' ' ' ILE . 33.8 t -99.74 125.19 41.38 Favored Pre-proline 0 C--N 1.327 -0.402 0 O-C-N 124.429 1.08 . . . . 0.0 109.273 174.896 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.424 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 83.0 Cg_exo -64.18 -13.88 40.47 Favored 'Trans proline' 0 C--N 1.359 1.086 0 O-C-N 124.52 1.8 . . . . 0.0 110.928 -165.3 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.465 HG12 HG12 ' A' ' 7' ' ' VAL . 19.9 pt -81.12 -3.04 6.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.567 1.167 . . . . 0.0 109.28 -165.47 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -141.56 139.6 33.22 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.402 1.064 . . . . 0.0 109.272 -179.312 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.1 p90 -117.03 159.94 21.75 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.438 1.086 . . . . 0.0 111.084 -179.75 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.4 mttt -112.77 145.35 40.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.687 1.242 . . . . 0.0 109.257 172.628 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.1 m -79.72 130.71 35.58 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.454 1.096 . . . . 0.0 110.288 174.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.423 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 84.1 m -70.81 144.57 90.91 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 108.264 -174.221 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.437 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 94.9 Cg_endo -73.73 155.08 49.31 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.568 1.825 . . . . 0.0 110.878 176.911 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.07 132.16 52.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 110.288 178.178 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.11 -20.72 49.68 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.543 1.152 . . . . 0.0 110.987 178.748 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.438 ' CD ' ' N ' ' A' ' 18' ' ' LYS . 2.4 mptp? -95.48 149.88 20.92 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.527 0.78 . . . . 0.0 109.314 176.1 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.5 t-20 -135.91 -46.98 0.66 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.336 -171.606 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 57.6 mt -87.04 158.42 19.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.564 1.165 . . . . 0.0 109.343 -164.506 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 71.3 m -107.18 131.41 54.18 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.474 1.109 . . . . 0.0 108.351 173.547 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.423 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.3 p90 -121.92 151.94 40.19 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.537 1.148 . . . . 0.0 110.965 -176.621 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.9 ptpt -133.09 145.42 50.72 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.547 1.155 . . . . 0.0 109.361 170.187 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.4 mtm -115.63 137.2 52.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 0.0 110.934 -177.293 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.427 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 80.3 m-85 -112.68 167.46 10.46 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.574 1.171 . . . . 0.0 110.956 175.272 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.423 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.7 mtt -117.03 142.98 46.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 0.0 111.077 164.573 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.3 mmm -48.26 -27.49 2.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.564 1.165 . . . . 0.0 111.048 -173.826 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -61.09 -76.18 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 109.969 170.461 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.462 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 63.5 t0 -92.31 85.6 5.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.214 -174.769 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.461 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.39 -19.96 52.22 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.564 1.165 . . . . 0.0 109.267 175.548 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.2 m -72.39 -44.96 61.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 110.354 -172.339 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.462 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 39.1 mm -125.42 126.42 25.06 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 0.0 109.198 -174.935 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.9 Cg_endo -70.29 157.32 59.74 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.466 1.772 . . . . 0.0 110.992 178.461 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 28.7 m -114.32 -21.33 5.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.539 1.149 . . . . 0.0 109.251 -165.73 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 41.0 mtpt -145.55 142.52 29.24 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.49 1.119 . . . . 0.0 109.371 178.425 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -142.91 148.03 36.25 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.357 1.035 . . . . 0.0 110.303 177.148 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -174.58 -163.44 27.84 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.464 1.103 . . . . 0.0 110.898 -178.191 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.64 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 63.0 m -103.78 154.51 19.5 Favored 'General case' 0 C--N 1.324 -0.516 0 N-CA-C 108.29 -1.004 . . . . 0.0 108.29 -179.577 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.485 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.7 tt -160.06 161.08 1.56 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 171.389 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.2 p-10 -89.41 -51.45 5.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.553 1.158 . . . . 0.0 109.302 -177.805 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.2 t -115.26 126.58 72.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.525 1.14 . . . . 0.0 109.311 -177.41 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 44.3 t -70.24 119.39 71.71 Favored Pre-proline 0 C--N 1.323 -0.555 0 O-C-N 124.688 1.242 . . . . 0.0 108.304 -176.448 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.485 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.3 Cg_endo -72.14 142.13 37.44 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.439 1.757 . . . . 0.0 110.987 179.449 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.42 160.39 31.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.307 -179.919 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.1 m-20 -73.42 144.41 46.36 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.447 1.092 . . . . 0.0 109.363 -173.701 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 85.7 p -111.27 176.84 4.86 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.551 1.157 . . . . 0.0 109.931 177.913 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.55 -28.04 56.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.42 1.075 . . . . 0.0 109.253 -176.591 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.7 mt -94.81 -47.75 6.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.245 -171.822 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.1 m -125.18 147.25 29.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 0.0 109.299 -176.068 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.427 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -105.63 145.19 31.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 0.0 109.249 178.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.422 ' CD2' ' HG2' ' A' ' 43' ' ' PRO . 98.5 m-85 -116.95 128.16 54.93 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.568 1.168 . . . . 0.0 110.925 -177.871 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . 0.423 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.8 t -124.86 133.0 70.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.415 0 O-C-N 124.513 1.133 . . . . 0.0 109.354 172.632 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 19.5 m -122.62 158.51 29.83 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.557 1.161 . . . . 0.0 108.323 177.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.7 p -156.27 147.41 22.27 Favored 'General case' 0 C--N 1.323 -0.568 0 O-C-N 124.608 1.193 . . . . 0.0 108.283 175.064 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 48.6 p-10 -104.24 33.94 3.28 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.441 1.088 . . . . 0.0 109.236 -161.71 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 74.2 p -135.12 171.63 14.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.405 1.066 . . . . 0.0 110.321 175.376 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.42 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 63.2 m-20 -82.29 138.29 34.61 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.139 . . . . 0.0 109.257 -171.744 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.4 mtp180 53.48 35.02 19.61 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.421 1.076 . . . . 0.0 110.408 172.426 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 15.4 p -87.46 -30.17 20.86 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.454 1.096 . . . . 0.0 108.328 -177.723 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 50.7 p-10 . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.325 1.016 . . . . 0.0 109.346 -178.008 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.416 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 49.1 pttt . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.235 -0.654 . . . . 0.0 109.235 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.629 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 59.8 m -124.37 166.66 15.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 108.352 172.62 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 90.9 m-20 -95.74 140.81 30.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -169.563 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 99.3 mttt -71.95 179.25 3.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.347 172.665 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 37.6 tp -51.95 -40.01 60.14 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.504 1.127 . . . . 0.0 109.272 175.37 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.468 HG12 HG12 ' A' ' 9' ' ' ILE . 32.6 t -100.43 126.28 36.45 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 109.248 175.35 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.456 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 75.5 Cg_exo -64.8 -12.68 35.27 Favored 'Trans proline' 0 C--N 1.361 1.23 0 O-C-N 124.44 1.758 . . . . 0.0 110.996 -165.652 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.468 HG12 HG12 ' A' ' 7' ' ' VAL . 20.3 pt -81.83 -2.46 6.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.223 -166.441 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -143.24 139.91 30.44 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.452 1.095 . . . . 0.0 109.26 -178.882 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.5 p90 -118.5 159.88 22.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.59 1.181 . . . . 0.0 110.954 -179.575 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -111.26 146.71 36.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 109.225 173.554 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 84.8 m -79.59 129.88 34.87 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.472 1.107 . . . . 0.0 110.326 172.925 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.423 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 95.0 m -71.01 145.47 91.57 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.451 1.094 . . . . 0.0 108.368 -174.173 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.435 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 83.1 Cg_endo -72.99 155.8 52.61 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.391 1.732 . . . . 0.0 110.982 173.513 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.68 134.35 56.12 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.463 1.102 . . . . 0.0 110.196 178.808 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.54 -20.01 52.41 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.403 1.064 . . . . 0.0 111.079 177.333 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.496 ' CD ' ' N ' ' A' ' 18' ' ' LYS . 1.7 mptp? -94.5 152.41 18.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 0.789 . . . . 0.0 109.25 177.135 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.0 t-20 -153.52 -27.8 0.14 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 109.266 -165.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 26.9 mt -93.22 155.05 17.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 109.362 -179.643 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 71.4 m -109.89 134.01 52.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.381 1.051 . . . . 0.0 108.314 170.27 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.405 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 19.2 p90 -121.06 151.86 39.32 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.349 1.031 . . . . 0.0 110.974 -176.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.2 ptpt -132.63 147.0 52.33 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.51 1.131 . . . . 0.0 109.284 170.282 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 79.4 mtp -113.83 138.22 50.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 111.005 -176.266 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.429 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 93.4 m-85 -115.98 166.37 12.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.392 1.058 . . . . 0.0 111.011 174.688 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.404 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -116.99 142.5 46.87 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.136 . . . . 0.0 111.028 165.126 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -47.34 -30.29 3.1 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.479 1.112 . . . . 0.0 111.055 -173.301 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -64.95 -66.97 0.47 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.548 1.155 . . . . 0.0 110.052 173.424 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.419 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 62.7 t0 -95.26 83.5 3.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.153 . . . . 0.0 109.309 -175.319 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.484 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.86 -19.19 52.6 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.496 1.122 . . . . 0.0 109.291 175.274 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.1 m -73.11 -45.51 56.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.411 -171.793 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.419 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 39.2 mm -125.47 125.15 25.1 Favored Pre-proline 0 C--N 1.323 -0.547 0 O-C-N 124.601 1.188 . . . . 0.0 109.317 -174.542 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.5 Cg_endo -71.89 158.45 52.78 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.445 1.761 . . . . 0.0 110.96 178.529 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 33.1 m -116.45 -20.05 5.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 -164.673 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 42.8 mtpt -144.96 142.95 30.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 178.567 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.22 146.95 33.0 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.382 1.052 . . . . 0.0 110.349 177.437 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -174.48 -164.71 29.82 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.553 1.158 . . . . 0.0 111.001 -179.401 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.629 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 72.5 m -101.46 154.46 18.8 Favored 'General case' 0 C--N 1.323 -0.571 0 N-CA-C 108.269 -1.012 . . . . 0.0 108.269 179.208 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.496 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -160.05 160.89 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.124 . . . . 0.0 109.325 170.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.8 p-10 -90.11 -51.48 5.44 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.421 1.076 . . . . 0.0 109.22 -178.801 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.2 t -115.19 126.0 72.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.523 1.139 . . . . 0.0 109.359 -176.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 45.4 t -70.19 121.23 82.46 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.472 1.107 . . . . 0.0 108.316 -176.041 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.496 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.7 Cg_endo -72.95 142.02 34.17 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.546 1.814 . . . . 0.0 111.0 -179.356 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.51 157.34 36.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 109.348 -179.388 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.2 m-20 -73.75 143.77 45.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.258 -173.221 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.3 p -109.63 176.76 4.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.942 178.822 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.05 -26.44 56.56 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 -176.582 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.9 mt -95.82 -48.86 5.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 109.347 -172.42 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.6 m -124.58 146.85 29.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 109.254 -175.152 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.429 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -106.23 145.47 31.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 178.466 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 99.1 m-85 -116.86 128.08 54.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 0.0 111.016 -178.162 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . 0.405 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 59.4 t -124.4 130.52 73.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.342 1.026 . . . . 0.0 109.272 173.763 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 20.4 m -120.25 156.8 30.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 108.328 178.84 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.2 p -153.99 146.08 23.68 Favored 'General case' 0 C--N 1.327 -0.395 0 O-C-N 124.501 1.126 . . . . 0.0 108.294 175.509 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.4 p-10 -102.46 33.11 3.27 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.457 1.098 . . . . 0.0 109.248 -158.5 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.418 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 66.4 p -136.23 172.39 13.08 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.627 1.204 . . . . 0.0 110.4 176.112 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.416 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 53.0 m-20 -81.19 140.0 35.21 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.388 1.055 . . . . 0.0 109.306 -172.199 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 76.3 mtp180 51.68 34.83 13.58 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 172.622 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.418 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 24.4 p -87.52 -30.08 20.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 108.416 -177.071 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.2 p-10 . . . . . 0 C--N 1.326 -0.425 0 O-C-N 124.537 1.148 . . . . 0.0 109.273 -177.78 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.403 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 52.9 pttt . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.338 -0.616 . . . . 0.0 109.338 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.572 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 70.1 m -123.02 166.11 15.65 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.436 1.085 . . . . 0.0 108.336 173.366 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.3 m-20 -98.4 142.54 29.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 -173.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 31.0 mmmt -90.15 -178.48 5.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.257 176.172 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 49.3 tp -49.75 -40.66 41.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.584 1.178 . . . . 0.0 109.278 178.1 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 84.6 t -74.29 119.38 76.16 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 0.0 109.19 172.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.6 Cg_endo -79.48 -3.87 13.25 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.544 1.812 . . . . 0.0 111.064 -167.062 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -113.36 21.37 6.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.44 1.087 . . . . 0.0 109.397 179.83 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -142.07 129.43 21.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.155 . . . . 0.0 109.224 179.136 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -117.61 154.23 31.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 110.952 173.231 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 93.5 mttt -122.85 153.4 39.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.532 1.145 . . . . 0.0 109.269 175.473 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 65.1 m -75.61 135.79 40.5 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.127 . . . . 0.0 110.411 -178.661 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.479 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 91.9 m -71.01 145.86 92.08 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.404 1.065 . . . . 0.0 108.235 -176.89 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.458 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 95.6 Cg_endo -70.35 157.05 60.41 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.484 1.781 . . . . 0.0 111.011 173.248 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.1 tt0 -57.61 132.28 52.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.275 -178.245 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.25 -19.06 56.26 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.407 1.067 . . . . 0.0 110.919 175.612 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.518 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 11.0 mptt -90.32 152.99 20.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.456 0.739 . . . . 0.0 109.276 176.554 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 18.9 t-20 -152.34 -31.12 0.15 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.469 1.106 . . . . 0.0 109.276 -167.618 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 31.6 mt -91.46 154.64 19.0 Favored 'General case' 0 C--N 1.327 -0.394 0 O-C-N 124.384 1.053 . . . . 0.0 109.334 -177.374 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.425 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 78.2 m -109.52 132.19 54.37 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.426 1.079 . . . . 0.0 108.409 172.442 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.451 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 14.9 p90 -121.8 151.79 40.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.42 1.075 . . . . 0.0 111.045 -176.816 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.8 ptpt -133.61 147.29 51.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 109.189 171.226 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 85.0 mtp -111.64 138.68 47.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.586 1.179 . . . . 0.0 110.898 -175.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.413 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 90.9 m-85 -115.44 166.62 11.69 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.529 1.143 . . . . 0.0 111.073 174.696 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.1 mtt -117.53 141.54 48.24 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.483 1.115 . . . . 0.0 110.988 164.008 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.9 mmm -47.67 -31.71 4.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 110.969 -172.035 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -65.18 -67.55 0.43 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.516 1.135 . . . . 0.0 110.062 173.259 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.413 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 60.8 t0 -92.21 82.07 5.0 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 -174.559 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.494 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.69 -18.55 54.18 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.49 1.119 . . . . 0.0 109.243 175.382 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 92.3 m -72.82 -45.76 56.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.39 -172.159 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.413 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 38.0 mm -125.54 124.93 25.05 Favored Pre-proline 0 C--N 1.326 -0.415 0 O-C-N 124.386 1.053 . . . . 0.0 109.221 -174.516 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 70.6 Cg_endo -72.46 159.37 49.33 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.496 1.787 . . . . 0.0 110.971 178.764 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 28.0 m -115.03 -21.31 5.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.583 1.177 . . . . 0.0 109.253 -162.814 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.3 mtpt -147.96 145.95 28.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.403 1.064 . . . . 0.0 109.294 176.143 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -143.64 145.25 32.33 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.551 1.157 . . . . 0.0 110.266 177.767 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.93 -164.12 27.81 Favored Glycine 0 CA--C 1.531 1.077 0 O-C-N 124.477 1.111 . . . . 0.0 110.991 -177.315 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.572 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.7 m -103.68 155.16 18.79 Favored 'General case' 0 C--N 1.324 -0.519 0 N-CA-C 108.307 -0.998 . . . . 0.0 108.307 -179.712 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.498 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.7 tt -159.76 161.56 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 168.364 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.9 p-10 -89.71 -48.88 6.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.341 1.026 . . . . 0.0 109.319 -179.407 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.8 t -114.82 127.28 72.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 109.267 -178.616 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.7 t -69.89 122.69 86.8 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.56 1.162 . . . . 0.0 108.309 -176.014 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.498 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.3 Cg_endo -72.35 140.89 34.38 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.508 1.794 . . . . 0.0 110.962 -178.644 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.59 156.71 38.5 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.544 1.153 . . . . 0.0 109.293 -179.205 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.5 m-20 -73.65 143.4 46.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.426 1.079 . . . . 0.0 109.298 -173.567 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.6 p -109.1 176.84 4.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 110.012 177.336 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.22 -25.64 55.27 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.494 1.121 . . . . 0.0 109.291 -176.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -96.26 -49.28 5.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.595 1.184 . . . . 0.0 109.296 -172.193 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.0 m -124.25 146.0 30.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.135 . . . . 0.0 109.334 -175.324 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.413 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -104.85 145.67 30.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 178.613 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.6 m-85 -116.96 127.46 54.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.118 . . . . 0.0 110.946 -177.925 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . 0.451 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.6 t -123.47 131.94 72.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 109.287 174.303 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 20.6 m -121.79 159.54 26.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 108.283 178.402 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.5 p -156.61 148.41 22.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.566 1.167 . . . . 0.0 108.265 174.625 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.4 p-10 -103.95 33.7 3.33 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 -158.747 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.406 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 61.1 p -136.37 171.42 14.51 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.104 . . . . 0.0 110.37 175.014 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.403 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 48.7 m-20 -80.14 140.0 36.58 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.539 1.149 . . . . 0.0 109.366 -172.615 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.4 mtp180 52.0 35.26 15.63 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.543 1.152 . . . . 0.0 110.307 172.257 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.425 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 24.2 p -87.43 -30.24 20.85 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.463 1.102 . . . . 0.0 108.23 -176.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.9 p-10 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.136 . . . . 0.0 109.341 -179.365 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 58.3 pttt . . . . . 0 N--CA 1.452 -0.363 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.634 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 55.7 m -120.57 165.81 14.5 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.498 1.124 . . . . 0.0 108.397 178.425 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.9 m-20 -96.85 143.67 27.54 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.456 1.098 . . . . 0.0 109.3 -172.657 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 59.7 mtpt -77.95 178.01 7.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 109.245 172.359 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 54.7 tp -51.16 -37.48 46.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.438 1.086 . . . . 0.0 109.379 167.388 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 92.1 t -78.8 119.25 76.59 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.609 1.193 . . . . 0.0 109.26 171.135 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 49.4 Cg_endo -80.56 -3.99 12.73 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.411 1.743 . . . . 0.0 111.035 -165.495 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.9 pt -112.05 20.57 6.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.413 1.071 . . . . 0.0 109.356 -179.725 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -143.28 132.62 23.34 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.524 1.14 . . . . 0.0 109.285 176.727 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 54.5 p90 -116.41 157.92 24.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.977 -179.697 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 56.9 mtpt -118.18 149.88 40.34 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.483 1.114 . . . . 0.0 109.36 170.75 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.8 m -79.89 132.55 36.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.577 1.173 . . . . 0.0 110.428 171.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.458 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 98.9 m -70.45 148.68 95.51 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 0.0 108.283 -177.677 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.431 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 72.2 Cg_endo -73.6 157.75 48.24 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.373 1.722 . . . . 0.0 111.006 179.339 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -56.87 132.98 54.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.429 1.08 . . . . 0.0 110.263 179.374 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 93.45 -19.12 54.51 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.488 1.117 . . . . 0.0 110.999 179.619 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.431 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 3.2 mptp? -98.03 150.76 21.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 0.769 . . . . 0.0 109.36 176.386 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.7 t-20 -136.16 -50.49 0.69 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.578 1.174 . . . . 0.0 109.325 -173.651 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 41.6 mt -83.88 157.94 21.8 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.504 1.128 . . . . 0.0 109.263 -159.925 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 77.0 m -107.51 129.52 54.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.439 1.087 . . . . 0.0 108.279 178.066 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.444 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 15.9 p90 -122.15 153.62 38.5 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.542 1.151 . . . . 0.0 111.027 -177.859 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 18.4 ptpt -132.55 149.18 52.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.323 172.19 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 87.9 mtp -113.69 138.56 50.05 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.573 1.171 . . . . 0.0 111.007 -177.164 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.466 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 92.2 m-85 -116.28 168.27 10.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 110.874 173.425 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.412 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -118.36 141.32 48.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.576 1.173 . . . . 0.0 110.985 166.061 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.2 mmm -47.8 -31.38 4.86 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.561 1.163 . . . . 0.0 110.98 -171.912 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.1 t -64.5 -67.02 0.47 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.126 . . . . 0.0 109.967 172.102 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.417 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 61.0 t0 -93.57 81.93 4.36 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.557 1.16 . . . . 0.0 109.275 -175.615 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.467 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.21 -18.42 55.47 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 173.318 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.5 m -72.0 -45.02 62.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.433 -171.802 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.417 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 36.6 mm -127.3 125.65 24.03 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.119 . . . . 0.0 109.36 -174.782 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 71.2 Cg_endo -70.62 157.6 58.24 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.393 1.733 . . . . 0.0 111.082 177.361 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 33.6 m -116.32 -20.87 5.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.222 -164.667 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 34.8 mtpt -144.35 145.67 32.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.552 1.157 . . . . 0.0 109.374 177.82 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -145.19 142.07 29.25 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.518 1.136 . . . . 0.0 110.271 177.639 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -171.37 -164.16 26.57 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.366 1.041 . . . . 0.0 111.014 -175.171 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.634 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 62.4 m -107.45 154.93 20.62 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 108.238 -1.023 . . . . 0.0 108.238 -177.459 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.511 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.2 tt -160.03 163.16 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 167.578 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.2 p-10 -88.15 -49.25 7.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.163 . . . . 0.0 109.313 -178.67 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.3 t -115.86 129.57 72.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 0.0 109.267 -179.773 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 51.0 t -69.22 121.62 82.57 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.088 . . . . 0.0 108.263 -174.465 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.511 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.3 Cg_endo -68.9 138.52 40.83 Favored 'Trans proline' 0 C--N 1.362 1.256 0 O-C-N 124.501 1.79 . . . . 0.0 111.08 -179.931 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.25 157.32 37.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 0.0 109.138 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.9 m-20 -71.95 142.77 49.42 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.511 1.132 . . . . 0.0 109.252 -173.554 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 89.7 p -109.13 174.36 5.9 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.563 1.165 . . . . 0.0 110.034 177.919 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.02 -25.33 58.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.613 1.195 . . . . 0.0 109.27 -175.93 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -97.19 -48.74 5.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.443 1.089 . . . . 0.0 109.273 -172.601 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.2 m -124.6 146.16 30.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 109.203 -175.302 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.466 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.8 tttt -103.7 146.38 28.68 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.581 1.176 . . . . 0.0 109.324 179.155 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.5 m-85 -118.49 126.09 51.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.139 . . . . 0.0 110.993 -178.474 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . 0.444 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 58.4 t -122.52 134.42 65.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.512 1.133 . . . . 0.0 109.251 172.466 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 25.3 m -122.03 161.19 23.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 108.266 178.237 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.2 p -158.19 148.4 20.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.472 1.107 . . . . 0.0 108.312 176.874 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.2 p-10 -105.51 33.79 3.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 0.0 109.266 -159.397 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.404 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 60.4 p -137.69 172.32 13.13 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.614 1.196 . . . . 0.0 110.37 176.062 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 62.8 m-20 -80.88 138.92 36.17 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.407 1.067 . . . . 0.0 109.219 -172.062 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.8 mtp180 52.32 34.7 15.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 110.281 172.564 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.404 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 19.6 p -85.93 -31.53 22.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 108.317 -177.405 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.9 p-10 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.633 1.208 . . . . 0.0 109.24 -178.988 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.446 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 51.3 pttt . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.268 -0.641 . . . . 0.0 109.268 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.632 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 70.1 m -125.74 166.94 15.88 Favored 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.56 1.163 . . . . 0.0 108.229 174.154 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -96.16 143.65 27.08 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.522 1.139 . . . . 0.0 109.346 -170.315 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 58.5 mtpt -79.95 179.52 7.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.399 1.062 . . . . 0.0 109.364 172.706 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 54.1 tp -53.56 -39.31 64.66 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 169.587 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 86.7 t -76.74 120.35 81.29 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.415 1.072 . . . . 0.0 109.273 170.348 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.9 Cg_endo -80.31 -3.85 12.8 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.415 1.745 . . . . 0.0 111.024 -166.567 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.9 pt -112.04 20.92 6.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 109.349 179.631 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.45 132.3 21.36 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.635 1.21 . . . . 0.0 109.263 177.236 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.7 p90 -118.65 159.14 24.16 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.435 1.085 . . . . 0.0 110.976 -179.11 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.2 mttt -115.63 149.71 37.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.536 1.147 . . . . 0.0 109.305 171.844 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 90.1 m -77.44 133.29 38.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.576 1.172 . . . . 0.0 110.44 173.043 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 86.0 m -70.95 149.82 94.95 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 108.305 -174.746 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.449 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 89.1 Cg_endo -72.86 155.48 53.42 Favored 'Trans proline' 0 C--N 1.362 1.271 0 O-C-N 124.474 1.776 . . . . 0.0 111.063 172.764 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.98 132.7 54.23 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.579 1.174 . . . . 0.0 110.296 179.436 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.67 -20.09 52.0 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.509 1.131 . . . . 0.0 111.081 176.27 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.449 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 12.2 mptt -91.08 149.47 21.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.43 0.723 . . . . 0.0 109.22 177.926 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.0 t-20 -136.79 -47.64 0.61 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.599 1.187 . . . . 0.0 109.34 -170.653 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 57.3 mt -85.63 156.65 20.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.212 -167.348 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 77.9 m -108.34 131.61 54.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 108.375 174.84 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.415 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.5 p90 -121.25 150.46 41.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 111.04 -175.631 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.403 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 17.3 ptpt -133.53 141.67 47.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.564 1.165 . . . . 0.0 109.208 171.892 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.3 mtm -111.55 137.85 48.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 111.001 -176.718 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.432 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 76.0 m-85 -113.68 168.49 9.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.556 1.16 . . . . 0.0 110.899 174.77 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.418 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.9 mtt -117.28 142.73 46.7 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.444 1.09 . . . . 0.0 110.935 164.831 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.5 mmm -46.88 -29.55 2.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 111.031 -173.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -60.93 -75.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.026 171.075 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.479 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 63.0 t0 -91.11 84.99 5.77 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.414 1.071 . . . . 0.0 109.269 -174.755 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.472 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.49 -19.81 52.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.516 1.135 . . . . 0.0 109.244 174.997 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.4 m -72.0 -45.09 62.24 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -172.253 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.479 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 38.6 mm -125.41 126.01 25.09 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.594 1.184 . . . . 0.0 109.325 -174.744 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . 0.403 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 63.9 Cg_endo -70.71 157.37 58.72 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.573 1.828 . . . . 0.0 111.022 178.454 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.9 m -113.83 -22.25 4.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 -165.265 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.7 mtpt -145.74 144.56 30.41 Favored 'General case' 0 C--N 1.323 -0.573 0 O-C-N 124.461 1.1 . . . . 0.0 109.334 178.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.96 145.41 31.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 0.0 110.342 179.189 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.58 -164.51 28.16 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.444 1.09 . . . . 0.0 110.967 -177.914 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.632 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 57.9 m -102.45 154.65 18.88 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.382 -0.969 . . . . 0.0 108.382 -179.57 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.493 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -159.96 161.36 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 169.567 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.4 p-10 -89.92 -49.58 6.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.212 -178.054 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.3 t -115.2 126.98 72.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.252 -177.92 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.7 t -70.05 120.31 77.22 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.135 . . . . 0.0 108.278 -176.405 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.493 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.2 Cg_endo -72.16 141.92 36.96 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.545 1.813 . . . . 0.0 110.951 -179.937 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.78 160.12 32.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.358 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.5 m-20 -73.73 144.82 45.56 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.53 1.144 . . . . 0.0 109.239 -173.943 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.3 p -111.03 177.04 4.79 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.475 1.11 . . . . 0.0 109.914 177.035 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.51 -28.07 56.26 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.456 1.097 . . . . 0.0 109.312 -176.524 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.9 mt -95.46 -47.35 6.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 109.323 -171.645 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.5 m -124.82 146.99 29.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 0.0 109.275 -176.151 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.432 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -105.49 144.86 31.66 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.59 1.181 . . . . 0.0 109.254 179.432 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.406 ' CD2' ' HG2' ' A' ' 43' ' ' PRO . 98.0 m-85 -116.74 127.37 54.31 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.472 1.108 . . . . 0.0 110.999 -178.095 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . 0.415 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.0 t -124.96 132.27 71.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 173.403 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 19.1 m -121.27 158.31 28.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 108.347 178.206 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.9 p -154.58 147.52 24.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.438 1.086 . . . . 0.0 108.31 175.208 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.9 p-10 -104.8 33.03 3.78 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.39 1.056 . . . . 0.0 109.271 -159.193 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.43 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 62.8 p -135.34 170.91 15.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.583 1.177 . . . . 0.0 110.313 174.692 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.446 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 49.6 m-20 -80.2 139.64 36.65 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -171.573 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 73.3 mtp180 51.73 35.07 14.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 110.231 173.402 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.43 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 22.9 p -86.09 -30.02 22.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.552 1.157 . . . . 0.0 108.316 -176.829 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.5 p-10 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.567 1.167 . . . . 0.0 109.358 -177.558 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.419 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.265 -0.642 . . . . 0.0 109.265 . . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.613 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 60.1 m -118.92 165.02 14.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 0.0 108.192 179.841 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 92.2 m-20 -96.55 141.26 30.03 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.608 1.192 . . . . 0.0 109.349 -174.574 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.9 mmmt -87.82 -178.64 6.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.265 175.788 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 48.0 tp -49.31 -39.54 31.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.323 177.943 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 89.1 t -74.93 118.57 71.45 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 171.729 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.8 Cg_endo -79.53 -3.92 13.25 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.534 1.807 . . . . 0.0 110.984 -167.062 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.1 pt -112.95 21.32 6.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.533 1.146 . . . . 0.0 109.368 -179.902 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -142.31 130.01 21.56 Favored 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.451 1.094 . . . . 0.0 109.29 178.829 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.2 p90 -117.01 153.55 32.48 Favored 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.514 1.134 . . . . 0.0 110.927 174.304 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.6 mttt -124.1 149.82 45.74 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.564 1.165 . . . . 0.0 109.204 173.533 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 63.0 m -72.75 139.36 47.07 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.56 1.163 . . . . 0.0 110.441 178.624 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 86.4 m -70.44 152.84 95.39 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.544 1.153 . . . . 0.0 108.293 -177.065 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.453 ' HD2' ' HB2' ' A' ' 38' ' ' CYS . 85.2 Cg_endo -72.35 156.55 54.59 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.458 1.767 . . . . 0.0 110.987 173.541 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.12 129.99 44.18 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.664 1.227 . . . . 0.0 110.294 -177.517 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.55 -15.89 61.99 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 175.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.451 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 2.6 mptp? -95.81 149.01 21.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 109.258 177.43 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -136.33 -45.88 0.62 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.544 1.153 . . . . 0.0 109.321 -169.866 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 48.1 mt -86.65 158.5 19.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 0.0 109.313 -165.397 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 75.4 m -109.01 129.75 55.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.586 1.179 . . . . 0.0 108.331 177.412 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.3 p90 -123.16 152.26 41.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 111.07 -178.208 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.5 ptpt -132.41 148.53 52.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.403 1.064 . . . . 0.0 109.33 171.548 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 87.5 mtp -111.63 137.63 49.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 111.016 -175.602 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 91.3 m-85 -115.34 166.41 11.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.619 1.2 . . . . 0.0 110.963 174.227 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.0 mtt -117.62 141.14 48.72 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.398 1.061 . . . . 0.0 110.968 164.763 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -47.25 -31.61 3.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 0.0 110.956 -172.605 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -65.1 -67.41 0.44 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.562 1.164 . . . . 0.0 110.044 173.061 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.441 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 61.2 t0 -92.85 82.27 4.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 109.315 -174.648 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.498 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.74 -18.67 53.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.414 1.071 . . . . 0.0 109.394 175.252 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.7 m -73.06 -45.62 56.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 110.38 -172.457 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.441 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 38.3 mm -125.66 125.17 24.97 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.554 1.159 . . . . 0.0 109.238 -174.428 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.4 Cg_endo -71.98 159.08 51.21 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.403 1.739 . . . . 0.0 111.074 178.751 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 29.3 m -115.08 -21.21 5.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 109.256 -163.457 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.4 mtpt -149.05 147.19 28.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 176.095 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.68 145.08 31.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.38 1.05 . . . . 0.0 110.328 178.102 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.04 -164.83 28.26 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.504 1.128 . . . . 0.0 111.035 -176.54 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.613 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 19.0 m -107.46 155.27 20.23 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.296 -1.002 . . . . 0.0 108.296 -179.32 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.487 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.9 tt -159.98 161.45 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.462 1.101 . . . . 0.0 109.305 171.41 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.8 p-10 -89.07 -48.65 7.26 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.477 1.111 . . . . 0.0 109.31 -178.013 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.6 t -114.65 128.8 71.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 109.25 -178.806 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.0 t -69.56 121.99 84.19 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.461 1.1 . . . . 0.0 108.318 -173.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.487 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.0 Cg_endo -70.54 137.85 34.08 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.501 1.79 . . . . 0.0 110.971 -178.771 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.06 156.11 39.64 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.579 1.174 . . . . 0.0 109.232 -179.046 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.4 m-20 -73.42 142.46 46.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.457 1.098 . . . . 0.0 109.324 -174.105 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 97.1 p -110.12 176.7 4.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 110.043 178.577 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.12 -25.77 55.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.434 1.084 . . . . 0.0 109.261 -176.882 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.4 mt -96.58 -49.25 5.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 1.081 . . . . 0.0 109.227 -172.448 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.9 m -123.93 146.23 29.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.407 1.067 . . . . 0.0 109.294 -175.396 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.6 tttt -106.22 145.98 30.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.567 1.167 . . . . 0.0 109.348 178.798 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.7 m-85 -117.34 127.1 53.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 111.058 -178.507 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.9 t -123.59 129.02 74.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 109.294 174.852 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 19.1 m -120.59 159.95 24.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.591 1.182 . . . . 0.0 108.285 -178.435 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.2 p -157.41 149.04 22.08 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.541 1.151 . . . . 0.0 108.292 176.658 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.0 p-10 -104.86 32.88 3.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.297 -160.222 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.412 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 68.7 p -135.21 171.85 13.84 Favored 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.645 1.215 . . . . 0.0 110.41 175.164 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.419 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 48.9 m-20 -81.45 139.93 34.93 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.574 1.171 . . . . 0.0 109.236 -172.948 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.0 mtp180 52.34 35.13 16.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.586 1.179 . . . . 0.0 110.282 172.48 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.412 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 21.1 p -87.26 -30.09 21.17 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.56 1.163 . . . . 0.0 108.386 -178.174 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.3 p-10 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.258 -179.24 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.458 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 51.9 pttt . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.607 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 67.0 m -121.91 165.26 16.21 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.516 1.135 . . . . 0.0 108.282 174.163 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 92.6 m-20 -97.26 140.27 31.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -175.387 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 31.0 mmmt -88.8 -178.77 5.84 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.41 1.068 . . . . 0.0 109.252 176.072 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 50.7 tp -49.12 -40.4 32.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.586 1.179 . . . . 0.0 109.294 177.077 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 96.5 t -74.63 118.44 70.1 Favored Pre-proline 0 C--N 1.326 -0.431 0 O-C-N 124.5 1.125 . . . . 0.0 109.291 172.53 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 56.3 Cg_endo -79.69 -3.36 12.83 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.458 1.767 . . . . 0.0 110.974 -167.345 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.1 pt -113.77 21.88 5.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.101 . . . . 0.0 109.387 179.486 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -142.17 130.04 21.76 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 1.11 . . . . 0.0 109.322 178.845 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.9 p90 -118.77 153.78 33.87 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.621 1.201 . . . . 0.0 110.966 173.712 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 94.3 mttt -124.07 154.68 39.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.078 . . . . 0.0 109.254 176.77 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.3 m -77.4 133.06 38.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 110.454 -179.407 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.437 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 97.1 m -71.17 146.9 93.01 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.586 1.179 . . . . 0.0 108.399 -177.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.447 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 71.8 Cg_endo -68.96 156.37 65.58 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.457 1.767 . . . . 0.0 110.96 173.29 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.5 134.13 55.82 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.11 . . . . 0.0 110.326 179.612 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.92 -19.45 54.51 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.506 1.129 . . . . 0.0 111.063 177.82 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.497 ' CD ' ' N ' ' A' ' 18' ' ' LYS . 1.8 mptp? -93.82 151.93 19.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 0.772 . . . . 0.0 109.301 176.714 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 18.7 t-20 -154.05 -28.52 0.12 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.353 1.033 . . . . 0.0 109.279 -167.097 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 24.1 mt -92.48 154.93 18.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.337 -179.486 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.499 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 82.4 m -110.56 133.91 52.87 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 108.276 172.69 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.41 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 14.5 p90 -121.48 151.58 40.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.444 1.09 . . . . 0.0 111.027 -176.38 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.6 ptpt -132.8 148.42 52.31 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.523 1.139 . . . . 0.0 109.33 169.441 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 78.9 mtp -115.07 138.1 51.26 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.482 1.113 . . . . 0.0 111.025 -176.266 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.418 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 93.9 m-85 -115.95 166.3 12.13 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.501 1.126 . . . . 0.0 110.959 174.398 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 66.8 mtt -115.17 142.96 45.96 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.131 . . . . 0.0 111.026 164.513 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.9 mmm -47.75 -30.71 4.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.083 . . . . 0.0 111.032 -173.405 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -64.96 -67.29 0.45 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.512 1.133 . . . . 0.0 109.953 173.119 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.421 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 61.6 t0 -93.79 82.67 4.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.087 . . . . 0.0 109.26 -174.532 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.487 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.85 -18.75 53.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 109.257 175.385 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.3 m -73.47 -45.69 52.62 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.146 . . . . 0.0 110.348 -172.075 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.421 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 38.6 mm -125.63 125.16 24.99 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -174.792 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.0 Cg_endo -72.05 158.78 51.66 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.518 1.799 . . . . 0.0 110.954 178.697 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 30.9 m -115.24 -19.8 6.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.443 1.089 . . . . 0.0 109.33 -163.808 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 32.7 mtpt -148.01 144.31 27.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.593 1.183 . . . . 0.0 109.323 175.757 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -142.9 147.54 35.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.3 176.603 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -174.7 -162.66 26.61 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.471 1.107 . . . . 0.0 110.978 -177.418 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.607 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 39.1 m -102.96 155.3 18.45 Favored 'General case' 0 C--N 1.326 -0.432 0 N-CA-C 108.229 -1.026 . . . . 0.0 108.229 -179.284 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.504 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.7 tt -160.02 161.69 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.501 1.126 . . . . 0.0 109.254 168.839 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.8 p-10 -89.98 -50.53 5.97 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.441 1.088 . . . . 0.0 109.315 -179.277 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.3 t -115.39 126.75 73.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.271 -177.787 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.8 t -70.2 121.44 83.13 Favored Pre-proline 0 C--N 1.323 -0.556 0 O-C-N 124.49 1.119 . . . . 0.0 108.317 -176.363 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.504 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.4 Cg_endo -73.7 142.11 31.79 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.495 1.787 . . . . 0.0 110.994 -178.784 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.79 157.6 36.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.138 . . . . 0.0 109.322 -179.458 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.6 m-20 -73.6 143.7 46.28 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.588 1.18 . . . . 0.0 109.213 -173.267 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 93.5 p -109.24 176.8 4.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.973 178.559 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.22 -26.22 55.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.163 . . . . 0.0 109.221 -176.472 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -96.18 -48.85 5.47 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 0.0 109.333 -172.308 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.4 m -124.63 146.49 30.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 109.31 -175.298 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.418 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -105.14 145.22 30.86 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 109.336 178.486 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.8 m-85 -116.54 128.43 55.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.433 1.083 . . . . 0.0 110.976 -178.07 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . 0.41 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.9 t -124.82 131.39 72.69 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.407 0 O-C-N 124.427 1.079 . . . . 0.0 109.316 173.738 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 16.6 m -121.17 157.8 29.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.395 1.059 . . . . 0.0 108.28 178.23 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.0 p -153.77 146.27 24.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.127 . . . . 0.0 108.225 173.42 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.1 p-10 -102.79 33.08 3.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 109.281 -159.355 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 76.4 p -134.98 171.32 14.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.403 174.15 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.458 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 48.4 m-20 -78.67 136.56 37.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.404 1.065 . . . . 0.0 109.279 -171.088 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 81.4 mtp180 51.94 33.97 12.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.264 172.882 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.499 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 30.0 p -86.06 -26.34 25.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.443 1.089 . . . . 0.0 108.42 -178.179 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 50.3 p-10 . . . . . 0 C--N 1.326 -0.425 0 O-C-N 124.574 1.171 . . . . 0.0 109.411 177.316 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.436 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 53.2 pttt . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 109.394 -0.595 . . . . 0.0 109.394 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.606 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 68.6 m -125.05 167.25 15.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.128 . . . . 0.0 108.248 174.799 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 90.3 m-20 -95.53 142.61 27.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.432 1.083 . . . . 0.0 109.327 -171.363 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 61.6 mtpt -78.74 178.99 7.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 109.209 172.243 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 56.6 tp -52.12 -39.88 60.5 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.614 1.196 . . . . 0.0 109.362 169.39 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 84.1 t -78.02 121.13 83.59 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 109.283 171.27 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.6 Cg_endo -80.05 -5.08 13.6 Favored 'Trans proline' 0 C--N 1.359 1.109 0 O-C-N 124.516 1.798 . . . . 0.0 110.933 -166.692 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.8 pt -110.23 20.88 5.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.484 1.115 . . . . 0.0 109.259 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.27 131.78 21.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 109.302 176.65 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -118.13 158.9 24.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 0.0 111.026 179.893 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 59.4 mtpt -118.07 149.19 41.42 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.291 173.269 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 90.4 m -75.86 132.89 40.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 110.35 173.639 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.462 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 92.1 m -71.31 150.55 94.24 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 108.286 -175.755 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.447 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 94.5 Cg_endo -73.23 155.08 51.85 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.425 1.75 . . . . 0.0 111.001 173.047 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -58.46 132.53 54.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.328 179.477 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.64 -14.45 64.14 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.54 1.15 . . . . 0.0 110.996 176.271 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.447 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 2.9 mptp? -96.95 149.87 21.4 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.615 0.832 . . . . 0.0 109.236 176.537 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.6 t-20 -137.09 -46.66 0.58 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 0.0 109.288 -170.703 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 53.8 mt -85.52 156.56 20.73 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.656 1.222 . . . . 0.0 109.319 -168.244 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.497 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 71.5 m -109.33 130.35 55.5 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.48 1.113 . . . . 0.0 108.277 175.295 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.411 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 17.0 p90 -120.69 151.71 39.16 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.509 1.131 . . . . 0.0 111.015 -174.768 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -133.37 144.8 49.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 109.378 171.598 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.0 mtm -113.53 137.76 51.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.398 1.061 . . . . 0.0 111.002 -177.278 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.427 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 73.1 m-85 -113.51 168.14 10.0 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.609 1.193 . . . . 0.0 111.08 173.867 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.422 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.6 mtt -117.73 142.73 46.92 Favored 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.551 1.157 . . . . 0.0 111.055 164.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -48.62 -27.24 2.69 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.507 1.129 . . . . 0.0 110.998 -173.445 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -61.35 -76.56 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 0.0 110.021 170.052 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.458 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 63.0 t0 -91.45 85.3 5.72 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.122 . . . . 0.0 109.248 -174.95 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.467 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.11 -19.85 53.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.427 1.079 . . . . 0.0 109.273 175.369 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.6 m -71.99 -44.95 62.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 110.41 -172.048 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.458 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 37.4 mm -125.77 126.12 24.91 Favored Pre-proline 0 C--N 1.323 -0.555 0 O-C-N 124.534 1.146 . . . . 0.0 109.419 -174.623 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.8 Cg_endo -70.41 157.68 58.39 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.527 1.804 . . . . 0.0 111.036 178.899 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 22.5 m -113.8 -22.73 4.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 -163.501 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.7 mtpt -148.77 146.6 28.11 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 176.92 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.59 146.76 32.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.152 . . . . 0.0 110.294 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -171.32 -164.53 27.16 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.532 1.145 . . . . 0.0 110.898 -176.845 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.606 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 77.9 m -103.71 154.7 19.26 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 108.232 -1.025 . . . . 0.0 108.232 -179.86 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.504 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.2 tt -160.05 161.43 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.31 170.278 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.3 p-10 -89.05 -50.08 6.38 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.377 1.048 . . . . 0.0 109.363 -178.162 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.6 t -115.2 128.19 72.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 109.235 -178.256 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.0 t -70.09 120.18 76.44 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.602 1.189 . . . . 0.0 108.343 -176.337 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.504 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.1 Cg_endo -71.1 141.03 38.92 Favored 'Trans proline' 0 C--N 1.362 1.257 0 O-C-N 124.367 1.72 . . . . 0.0 110.962 -179.697 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.14 159.18 34.39 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.405 1.066 . . . . 0.0 109.296 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.6 m-20 -72.71 144.11 47.79 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.448 1.093 . . . . 0.0 109.368 -173.669 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 89.9 p -110.47 176.57 4.99 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.535 1.147 . . . . 0.0 110.029 176.375 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.86 -28.47 58.18 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.39 1.056 . . . . 0.0 109.253 -177.232 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.6 mt -94.03 -48.51 6.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 1.098 . . . . 0.0 109.242 -171.529 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.2 m -124.92 146.63 30.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.273 -175.929 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.427 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 87.0 tttt -105.21 145.03 31.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.573 1.171 . . . . 0.0 109.296 179.682 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.3 m-85 -117.17 126.87 53.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.45 1.093 . . . . 0.0 111.017 -177.158 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . 0.411 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 58.5 t -124.52 133.37 69.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 173.596 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 18.7 m -122.3 157.58 31.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 108.337 178.088 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.2 p -153.13 147.96 26.4 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.504 1.127 . . . . 0.0 108.245 173.066 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.7 p-10 -104.15 32.22 4.12 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.546 1.154 . . . . 0.0 109.266 -159.264 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 70.6 p -134.45 171.56 14.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 110.468 173.876 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.436 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 50.0 m-20 -79.32 136.72 37.09 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.457 1.098 . . . . 0.0 109.286 -171.327 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.5 mtp180 53.17 33.93 16.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 1.167 . . . . 0.0 110.255 172.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.497 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 30.7 p -87.98 -27.46 22.06 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.603 1.189 . . . . 0.0 108.183 -177.221 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.7 p-10 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 109.217 -179.97 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.404 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 51.6 pttt . . . . . 0 CA--C 1.531 0.215 0 N-CA-C 109.257 -0.645 . . . . 0.0 109.257 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.588 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 62.2 m -124.47 165.82 17.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.566 1.166 . . . . 0.0 108.297 173.146 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 95.5 m-20 -95.62 143.86 26.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.334 -170.701 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 59.3 mtpt -80.36 179.16 7.84 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.479 1.112 . . . . 0.0 109.285 175.612 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 49.1 tp -54.16 -37.91 64.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.264 168.768 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 85.2 t -78.35 120.55 81.52 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.428 1.08 . . . . 0.0 109.294 170.069 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 56.0 Cg_endo -80.3 -3.34 12.54 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.473 1.775 . . . . 0.0 111.056 -166.314 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -112.15 20.05 6.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.538 1.149 . . . . 0.0 109.255 -179.6 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.91 136.8 25.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.578 1.174 . . . . 0.0 109.252 177.669 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -121.46 158.78 27.65 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.476 1.11 . . . . 0.0 111.017 -179.429 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 97.1 mttt -114.16 148.45 37.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 109.351 172.107 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.1 m -77.18 132.72 38.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 0.0 110.445 171.866 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.402 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 93.6 m -71.1 147.81 93.83 Favored Pre-proline 0 C--N 1.324 -0.537 0 O-C-N 124.639 1.212 . . . . 0.0 108.266 -173.738 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.45 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 84.6 Cg_endo -72.14 156.69 55.27 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.522 1.801 . . . . 0.0 110.995 172.483 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.1 tt0 -58.02 134.51 56.46 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.54 1.15 . . . . 0.0 110.334 -178.904 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.45 -19.8 53.06 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.496 1.122 . . . . 0.0 111.045 176.083 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.524 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 11.0 mptt -90.51 152.67 20.83 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.514 0.773 . . . . 0.0 109.349 177.213 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.1 t-20 -154.05 -27.3 0.13 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 -166.916 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 37.2 mt -92.39 155.1 18.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.353 179.66 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 73.6 m -109.6 137.04 48.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 1.1 . . . . 0.0 108.28 169.372 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.404 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.1 p90 -123.25 151.42 42.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.408 1.068 . . . . 0.0 111.006 -178.096 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.7 ptpt -132.27 148.51 52.45 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.627 1.204 . . . . 0.0 109.219 169.859 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 84.9 mtp -112.81 139.51 48.37 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.527 1.142 . . . . 0.0 111.021 -176.569 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.411 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 90.9 m-85 -116.08 164.41 14.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.544 1.153 . . . . 0.0 110.987 174.276 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 66.7 mtt -117.86 141.52 48.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 110.946 164.668 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.0 mmm -47.55 -30.81 3.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 111.044 -172.595 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -61.76 -76.69 0.05 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.554 1.159 . . . . 0.0 109.871 171.047 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.449 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 61.8 t0 -87.7 84.16 7.1 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 0.0 109.338 -174.332 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.49 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.26 -19.38 53.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.424 1.078 . . . . 0.0 109.321 174.78 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.1 m -72.48 -45.51 59.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.442 1.089 . . . . 0.0 110.317 -171.568 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.449 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 37.6 mm -125.66 125.12 24.97 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.396 1.06 . . . . 0.0 109.317 -174.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -71.0 158.42 55.39 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.47 1.774 . . . . 0.0 111.001 178.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 31.0 m -116.0 -19.74 6.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.328 1.017 . . . . 0.0 109.318 -162.338 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 40.4 mtpt -147.51 145.11 29.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.156 . . . . 0.0 109.278 176.781 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.79 145.43 31.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.407 1.067 . . . . 0.0 110.277 178.619 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.39 -164.54 28.82 Favored Glycine 0 CA--C 1.528 0.869 0 O-C-N 124.51 1.131 . . . . 0.0 111.003 -178.433 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.588 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.9 m -101.88 155.2 18.3 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 179.617 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.511 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.5 tt -160.07 161.63 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.544 1.152 . . . . 0.0 109.222 168.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.0 p-10 -89.9 -49.53 6.56 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.498 1.124 . . . . 0.0 109.363 -179.257 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 63.2 t -115.1 128.66 72.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.601 1.188 . . . . 0.0 109.275 -178.083 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 41.9 t -70.1 121.71 83.88 Favored Pre-proline 0 C--N 1.326 -0.423 0 O-C-N 124.465 1.103 . . . . 0.0 108.181 -176.241 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.511 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.3 Cg_endo -71.93 140.96 35.92 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.45 1.763 . . . . 0.0 111.003 -178.882 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.21 156.11 39.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.468 1.105 . . . . 0.0 109.332 -178.876 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.4 m-20 -74.24 143.62 45.03 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.581 1.176 . . . . 0.0 109.242 -173.507 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 97.6 p -109.67 176.62 5.01 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.462 1.101 . . . . 0.0 109.985 176.91 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.81 -27.32 57.89 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.405 1.066 . . . . 0.0 109.278 -177.357 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -94.49 -49.04 5.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 0.0 109.269 -171.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.5 m -124.49 145.55 31.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 -175.905 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.411 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -106.1 146.09 30.62 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.454 1.096 . . . . 0.0 109.225 178.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 99.3 m-85 -117.31 127.74 54.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 111.064 -178.13 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . 0.404 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 59.7 t -122.93 131.94 72.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.138 . . . . 0.0 109.387 174.131 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 24.6 m -121.19 159.3 26.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 108.343 179.617 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.0 p -157.59 148.71 21.48 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.625 1.203 . . . . 0.0 108.285 175.404 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.1 p-10 -104.8 33.69 3.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 109.409 -158.377 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.42 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 58.3 p -137.31 172.16 13.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 0.0 110.435 175.879 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.404 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 51.6 m-20 -80.47 139.25 36.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 109.33 -172.506 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.1 mtp180 52.57 34.68 16.18 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.408 1.067 . . . . 0.0 110.291 172.572 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.42 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.0 p -87.07 -29.94 21.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.101 . . . . 0.0 108.293 -176.783 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.4 p-10 . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.407 1.067 . . . . 0.0 109.244 -178.302 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.423 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 53.5 pttt . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.25 -0.648 . . . . 0.0 109.25 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.603 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 63.8 m -120.83 167.1 12.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.154 . . . . 0.0 108.298 173.142 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -95.91 140.0 31.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.135 . . . . 0.0 109.268 -170.735 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -72.42 177.82 4.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.25 172.437 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 56.3 tp -53.65 -38.59 64.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 109.337 164.718 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 89.2 t -78.21 121.4 83.85 Favored Pre-proline 0 C--N 1.326 -0.422 0 O-C-N 124.513 1.133 . . . . 0.0 109.341 170.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.3 Cg_endo -80.08 -4.47 13.26 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.562 1.822 . . . . 0.0 110.884 -166.513 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.9 pt -111.94 20.5 6.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.472 1.107 . . . . 0.0 109.29 -179.664 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -145.23 138.88 26.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 109.281 177.011 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 54.8 p90 -122.77 157.78 31.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.527 1.142 . . . . 0.0 110.929 -175.75 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.2 mttt -110.82 148.67 31.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 109.364 173.437 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.2 m -82.09 127.95 33.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.586 1.179 . . . . 0.0 110.434 172.613 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.485 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 91.9 m -71.2 143.89 88.98 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 108.234 -173.545 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.446 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 92.9 Cg_endo -71.45 155.06 60.36 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.588 1.836 . . . . 0.0 111.025 173.319 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.88 135.01 56.81 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.537 1.148 . . . . 0.0 110.34 179.328 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.26 -21.78 44.28 Favored Glycine 0 CA--C 1.528 0.883 0 O-C-N 124.615 1.197 . . . . 0.0 110.98 178.322 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.505 ' CD ' ' N ' ' A' ' 18' ' ' LYS . 1.8 mptp? -92.86 151.41 19.99 Favored 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.384 0.696 . . . . 0.0 109.329 177.393 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.2 t-20 -153.3 -27.81 0.14 Allowed 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 -165.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 24.3 mt -93.83 155.04 17.42 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.561 1.163 . . . . 0.0 109.278 179.654 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 75.9 m -109.65 136.5 48.9 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.412 1.07 . . . . 0.0 108.292 170.04 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 19.5 p90 -122.28 150.75 41.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 111.01 -178.103 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.5 ptpt -131.65 148.3 52.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.59 1.181 . . . . 0.0 109.261 170.913 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 80.0 mtp -114.01 137.29 51.9 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 111.062 -175.384 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.401 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 90.2 m-85 -114.34 164.55 13.78 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.408 1.067 . . . . 0.0 110.99 175.231 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.411 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -117.78 141.65 48.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 0.0 111.047 165.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -47.23 -30.57 3.09 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.575 1.172 . . . . 0.0 111.078 -173.033 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.1 t -64.97 -66.74 0.5 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 109.994 173.557 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.419 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 63.1 t0 -95.47 83.72 3.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.564 1.165 . . . . 0.0 109.262 -175.102 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.488 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -79.0 -18.61 53.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 109.288 175.356 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 92.6 m -73.58 -45.58 52.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.458 1.099 . . . . 0.0 110.453 -171.816 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.419 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 38.7 mm -125.62 125.05 25.0 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.444 1.09 . . . . 0.0 109.34 -174.414 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 70.4 Cg_endo -71.91 158.09 53.51 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.394 1.734 . . . . 0.0 110.955 178.455 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 33.8 m -116.93 -20.64 5.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.622 1.201 . . . . 0.0 109.285 -164.159 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 39.6 mtpt -143.75 142.45 30.93 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.523 1.139 . . . . 0.0 109.412 178.913 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -145.56 145.01 30.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 110.24 179.28 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.72 -164.78 29.43 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.533 1.146 . . . . 0.0 111.076 -178.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.603 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 77.5 m -101.86 154.97 18.44 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.221 -1.029 . . . . 0.0 108.221 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.516 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -160.06 161.2 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 0.0 109.317 168.945 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.7 p-10 -90.06 -50.67 5.87 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.502 1.127 . . . . 0.0 109.229 -179.135 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.3 t -114.49 127.76 71.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.532 1.145 . . . . 0.0 109.266 -177.031 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 37.4 t -69.99 123.9 89.64 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 0.0 108.278 -173.043 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.516 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.0 Cg_endo -73.05 139.96 30.59 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.444 1.76 . . . . 0.0 110.906 -179.051 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.54 156.3 39.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.316 -178.686 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.3 m-20 -74.9 144.19 43.43 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.466 1.104 . . . . 0.0 109.243 -174.152 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 87.3 p -111.26 176.95 4.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 0.0 110.056 178.213 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.83 -27.63 57.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 0.0 109.36 -176.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -95.09 -48.32 6.0 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.454 1.096 . . . . 0.0 109.244 -171.924 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 27.7 m -124.38 146.67 29.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 -175.884 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.401 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -107.82 146.04 32.79 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.484 1.115 . . . . 0.0 109.262 179.009 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.7 m-85 -117.25 126.89 53.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 111.008 -178.426 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.4 t -123.85 128.35 74.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 109.276 174.708 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 14.4 m -120.15 156.57 30.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.631 1.207 . . . . 0.0 108.261 -178.513 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.5 p -154.55 146.34 23.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 108.374 177.233 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 -102.65 32.56 3.57 Favored 'General case' 0 C--N 1.323 -0.569 0 O-C-N 124.616 1.198 . . . . 0.0 109.206 -158.643 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.422 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 68.6 p -135.47 171.95 13.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.391 1.057 . . . . 0.0 110.323 176.91 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.423 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 48.8 m-20 -81.66 140.01 34.63 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.447 1.092 . . . . 0.0 109.232 -171.549 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.6 mtp180 51.13 34.95 12.02 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.112 . . . . 0.0 110.321 173.258 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.422 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.1 p -86.1 -30.06 22.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 108.234 -177.591 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.2 p-10 . . . . . 0 C--N 1.324 -0.541 0 O-C-N 124.532 1.145 . . . . 0.0 109.33 -177.837 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.425 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 53.6 pttt . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.243 -0.651 . . . . 0.0 109.243 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.604 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 62.9 m -120.95 167.1 12.93 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.463 1.102 . . . . 0.0 108.222 173.386 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.4 m-20 -95.48 139.66 31.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.382 1.052 . . . . 0.0 109.346 -170.853 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 99.6 mttt -72.06 177.82 4.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 0.0 109.308 172.186 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 49.2 tp -54.85 -37.43 66.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.266 165.187 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 90.6 t -78.11 121.16 83.58 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.391 1.057 . . . . 0.0 109.344 170.53 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.5 Cg_endo -80.17 -3.77 12.83 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.509 1.794 . . . . 0.0 110.985 -166.398 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -112.77 20.18 6.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.473 1.108 . . . . 0.0 109.323 -179.625 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -145.08 139.03 27.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 177.69 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 54.7 p90 -122.8 158.33 30.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 111.034 -175.904 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.0 mttt -111.33 148.52 32.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 109.332 173.346 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 84.9 m -81.97 127.66 33.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.42 1.075 . . . . 0.0 110.375 172.246 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.505 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 90.7 m -71.06 143.66 89.02 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 108.282 -172.937 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.467 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 87.9 Cg_endo -70.17 154.89 65.71 Favored 'Trans proline' 0 C--N 1.361 1.229 0 O-C-N 124.509 1.794 . . . . 0.0 110.956 173.024 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -58.6 135.7 57.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 0.0 110.311 179.89 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.32 -20.07 51.94 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.59 1.181 . . . . 0.0 110.994 177.322 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.469 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 10.8 mptt -90.06 153.1 20.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 0.75 . . . . 0.0 109.254 176.94 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 41.1 t30 -151.52 -29.17 0.18 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.375 -166.423 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.5 mt -95.55 156.71 16.21 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.416 1.072 . . . . 0.0 109.322 -179.914 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 77.7 m -108.92 138.65 44.92 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 108.31 166.853 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.6 p90 -123.15 150.49 43.22 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.43 1.082 . . . . 0.0 110.929 -178.101 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.1 ptpt -132.18 148.06 52.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 109.257 170.91 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 81.6 mtp -112.99 139.32 48.73 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.442 1.089 . . . . 0.0 110.975 -175.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.417 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 90.0 m-85 -116.25 164.86 13.88 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.514 1.134 . . . . 0.0 110.89 174.77 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.415 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.1 mtt -118.08 141.31 48.61 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.536 1.147 . . . . 0.0 111.049 164.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.0 mmm -47.23 -29.78 2.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 110.997 -173.055 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -62.25 -76.13 0.06 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.458 1.099 . . . . 0.0 109.992 171.013 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.469 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 62.7 t0 -89.26 84.78 6.5 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.481 1.113 . . . . 0.0 109.348 -174.462 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.481 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.58 -19.21 53.29 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.525 1.141 . . . . 0.0 109.254 174.99 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.8 m -72.81 -45.15 59.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.439 1.087 . . . . 0.0 110.402 -171.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.469 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 39.1 mm -125.58 125.71 25.01 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 109.276 -174.778 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.6 Cg_endo -71.2 159.09 53.09 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.576 1.829 . . . . 0.0 110.978 179.134 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 33.0 m -116.08 -19.92 6.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.585 1.178 . . . . 0.0 109.3 -163.734 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 42.3 mtpt -147.76 145.14 28.69 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.57 1.169 . . . . 0.0 109.342 177.553 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.98 146.55 31.98 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.548 1.155 . . . . 0.0 110.234 179.045 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.38 -164.88 29.37 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.502 1.126 . . . . 0.0 110.963 -179.489 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.604 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 75.9 m -101.27 154.73 18.52 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.287 -1.005 . . . . 0.0 108.287 179.273 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.507 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.3 tt -160.18 161.26 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 109.35 169.593 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.2 p-10 -90.08 -50.2 6.14 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.603 1.19 . . . . 0.0 109.335 -179.428 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.2 t -114.97 127.26 72.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.508 1.13 . . . . 0.0 109.32 -177.384 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.6 t -70.0 122.42 86.03 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 0.0 108.333 -176.115 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.507 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.8 Cg_endo -73.4 141.95 32.55 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.397 1.735 . . . . 0.0 110.998 -178.928 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.3 mttt -68.84 156.58 38.16 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.511 1.132 . . . . 0.0 109.376 -178.654 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -74.98 144.45 43.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.316 -173.407 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 89.5 p -110.18 176.95 4.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.971 177.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.89 -27.56 57.75 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.448 1.092 . . . . 0.0 109.35 -176.942 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -95.15 -48.36 5.97 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.602 1.188 . . . . 0.0 109.273 -171.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.0 m -124.26 146.43 29.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.586 1.179 . . . . 0.0 109.312 -176.001 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.417 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -106.68 145.93 31.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 109.277 178.585 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 99.0 m-85 -117.3 127.54 54.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.428 1.08 . . . . 0.0 110.889 -178.441 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 59.8 t -123.96 130.0 74.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 109.262 175.17 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 23.0 m -119.59 156.1 31.0 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.485 1.116 . . . . 0.0 108.275 179.697 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.8 p -154.04 146.0 23.57 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.617 1.198 . . . . 0.0 108.319 175.627 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 -102.88 32.45 3.68 Favored 'General case' 0 C--N 1.323 -0.57 0 O-C-N 124.467 1.104 . . . . 0.0 109.337 -158.138 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.424 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 65.5 p -135.93 171.2 14.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 110.378 176.57 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.425 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 49.6 m-20 -81.19 139.94 35.25 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.364 -171.356 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 73.3 mtp180 51.23 34.88 12.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.251 174.116 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.424 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.4 p -85.33 -29.99 24.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.097 . . . . 0.0 108.345 -178.067 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.3 p-10 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.438 1.086 . . . . 0.0 109.256 -177.635 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.454 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.654 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 63.4 m -116.87 165.64 13.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.434 1.084 . . . . 0.0 108.391 174.523 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 87.6 m-20 -94.61 140.25 30.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.133 . . . . 0.0 109.322 -168.131 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.7 mttt -70.28 178.1 3.01 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.537 1.148 . . . . 0.0 109.263 171.048 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 53.8 tp -54.21 -38.53 65.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.339 164.933 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 87.1 t -76.37 120.96 83.95 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.156 . . . . 0.0 109.229 171.062 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.8 Cg_endo -80.1 -4.16 13.08 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.455 1.766 . . . . 0.0 110.986 -166.76 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.3 pt -112.53 19.45 7.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.455 1.097 . . . . 0.0 109.301 -179.527 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -145.15 137.98 26.26 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.427 1.079 . . . . 0.0 109.237 177.414 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.5 p90 -123.67 157.25 34.29 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 0.0 110.969 -176.486 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.8 mttt -110.69 149.1 30.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.135 . . . . 0.0 109.297 173.03 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.6 m -79.18 128.31 33.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 110.37 170.44 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.439 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 81.8 m -70.84 149.3 95.06 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 108.239 -173.317 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.474 ' HD2' ' HB2' ' A' ' 38' ' ' CYS . 98.7 Cg_endo -71.76 155.68 58.09 Favored 'Trans proline' 0 C--N 1.361 1.212 0 O-C-N 124.46 1.768 . . . . 0.0 111.045 173.293 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.1 tt0 -57.84 135.64 56.88 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 110.29 -178.895 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.66 -19.63 53.6 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.461 1.101 . . . . 0.0 110.947 175.579 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.745 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -90.12 153.02 20.85 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 0.741 . . . . 0.0 109.264 178.313 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 41.3 t30 -150.98 -29.89 0.19 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.281 -164.571 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 24.7 mt -95.47 157.65 15.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.444 1.09 . . . . 0.0 109.287 179.378 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.419 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 81.2 m -108.89 138.92 44.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 108.302 167.378 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 15.5 p90 -123.31 151.23 42.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 111.027 -178.468 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.1 ptpt -133.45 142.28 48.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.59 1.181 . . . . 0.0 109.365 169.712 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.3 mtm -112.15 138.23 49.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 111.025 -176.817 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.43 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 72.1 m-85 -113.67 167.96 10.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.153 . . . . 0.0 111.043 175.128 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.414 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.1 mtt -117.9 142.62 47.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 111.031 164.906 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.3 mmm -47.86 -28.33 2.57 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.448 1.092 . . . . 0.0 110.979 -173.208 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -61.13 -75.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 109.964 171.028 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.463 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 62.9 t0 -91.82 85.32 5.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 109.252 -174.803 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.465 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.46 -19.99 51.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.426 1.079 . . . . 0.0 109.332 175.386 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 89.9 m -72.89 -43.84 62.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 0.0 110.381 -172.39 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.463 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 42.5 mm -124.38 124.69 25.75 Favored Pre-proline 0 C--N 1.326 -0.419 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 -176.124 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 58.5 Cg_endo -67.71 157.13 63.16 Favored 'Trans proline' 0 C--N 1.362 1.266 0 O-C-N 124.511 1.795 . . . . 0.0 110.994 176.304 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 31.0 m -114.83 -20.88 5.69 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.557 0 O-C-N 124.464 1.103 . . . . 0.0 109.339 -164.673 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 41.4 mtpt -149.43 146.26 27.35 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.439 1.087 . . . . 0.0 109.314 177.121 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.96 147.72 33.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 110.33 -179.309 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.11 -164.15 27.18 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.418 1.074 . . . . 0.0 110.933 -177.285 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.654 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 19.4 m -104.84 155.28 19.06 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 108.33 -0.989 . . . . 0.0 108.33 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.506 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.7 tt -160.85 161.26 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.456 1.097 . . . . 0.0 109.334 170.416 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . 0.401 ' HB3' ' HE3' ' A' ' 18' ' ' LYS . 22.1 p-10 -90.0 -51.38 5.5 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.413 1.071 . . . . 0.0 109.313 -179.505 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 67.1 t -114.03 125.31 71.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 0.0 109.356 -175.133 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 38.5 t -70.18 121.33 82.78 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 108.327 -172.687 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.506 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.0 Cg_endo -72.17 140.5 34.29 Favored 'Trans proline' 0 C--N 1.359 1.096 0 O-C-N 124.473 1.775 . . . . 0.0 110.976 179.949 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.86 158.96 34.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 109.342 -179.551 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.5 m-20 -74.29 143.97 44.77 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.451 1.095 . . . . 0.0 109.302 -174.231 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 85.6 p -111.33 176.78 4.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.402 1.064 . . . . 0.0 109.991 178.047 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.35 -27.61 56.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.429 1.081 . . . . 0.0 109.262 -176.474 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.7 mt -95.59 -47.71 6.11 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 -171.833 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.8 m -124.97 147.08 29.66 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.391 0 O-C-N 124.384 1.052 . . . . 0.0 109.236 -175.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.43 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.8 tttt -107.26 145.86 32.18 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.396 1.06 . . . . 0.0 109.274 179.708 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.7 m-85 -117.49 126.67 53.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.452 1.095 . . . . 0.0 110.986 -178.133 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 58.5 t -124.81 129.24 73.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 109.324 173.637 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 12.2 m -120.98 154.88 35.4 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.527 1.142 . . . . 0.0 108.273 -178.862 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.4 p -151.07 144.04 24.59 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 0.0 108.316 175.035 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.9 p-10 -100.51 32.52 3.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.409 1.068 . . . . 0.0 109.272 -159.382 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 76.1 p -135.0 172.26 13.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.47 1.106 . . . . 0.0 110.427 175.43 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.454 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 51.6 m-20 -78.87 137.09 37.5 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 1.086 . . . . 0.0 109.354 -171.628 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 79.7 mtp180 52.47 32.93 12.19 Favored 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.53 1.144 . . . . 0.0 110.212 170.92 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.419 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 29.0 p -87.2 -27.51 22.96 Favored 'General case' 0 C--N 1.322 -0.615 0 O-C-N 124.481 1.113 . . . . 0.0 108.245 -178.235 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.2 p-10 . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.503 1.127 . . . . 0.0 109.364 -179.371 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 53.8 pttt . . . . . 0 N--CA 1.452 -0.363 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.633 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 67.5 m -122.32 166.44 14.66 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 108.271 173.828 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.3 m-20 -98.04 143.18 28.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.393 1.058 . . . . 0.0 109.244 -174.266 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.7 mmmt -90.65 -176.89 4.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 177.101 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 51.9 tp -53.12 -38.36 62.57 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 177.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 85.9 t -74.7 119.53 77.13 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.579 1.175 . . . . 0.0 109.447 172.912 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 56.8 Cg_endo -79.83 -4.11 13.21 Favored 'Trans proline' 0 C--N 1.358 1.052 0 O-C-N 124.528 1.804 . . . . 0.0 111.06 -166.918 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.8 pt -113.98 21.2 6.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 179.039 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -141.61 129.81 22.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.552 1.157 . . . . 0.0 109.258 179.545 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.1 p90 -116.88 153.67 32.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 111.056 171.844 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 93.7 mttt -123.08 151.18 42.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 109.299 174.219 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 77.2 m -74.73 136.9 41.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 110.312 -179.031 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.405 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 98.3 m -71.09 149.77 94.66 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 0.0 108.297 -179.141 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.418 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 90.4 Cg_endo -71.83 156.23 57.08 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.471 1.774 . . . . 0.0 110.949 174.146 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.69 130.06 44.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 110.243 -179.639 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.66 -15.92 60.34 Favored Glycine 0 CA--C 1.529 0.916 0 O-C-N 124.523 1.139 . . . . 0.0 111.046 175.86 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.426 ' CD ' ' N ' ' A' ' 18' ' ' LYS . 2.6 mptp? -95.08 149.36 21.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.409 0.711 . . . . 0.0 109.31 176.037 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.6 t-20 -136.48 -47.73 0.63 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.548 1.155 . . . . 0.0 109.267 -170.265 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 47.6 mt -85.54 156.12 20.9 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.44 1.088 . . . . 0.0 109.341 -166.674 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.42 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 76.0 m -107.81 130.5 54.97 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.488 1.117 . . . . 0.0 108.239 176.336 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.0 p90 -121.42 151.82 39.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 111.036 -176.804 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 14.9 ptpt -132.75 148.02 52.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.559 1.162 . . . . 0.0 109.289 171.264 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 83.8 mtp -112.37 138.04 49.67 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.559 1.162 . . . . 0.0 111.014 -176.299 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 93.6 m-85 -114.97 164.33 14.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 111.03 174.475 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 66.3 mtt -117.33 142.96 46.46 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.454 1.096 . . . . 0.0 111.004 164.09 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.0 mmm -47.8 -31.32 4.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 110.967 -172.637 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -62.39 -77.3 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.421 1.075 . . . . 0.0 110.044 171.099 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.462 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 61.6 t0 -86.17 83.98 7.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.611 1.194 . . . . 0.0 109.278 -173.545 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.5 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.33 -19.14 54.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 175.347 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 88.9 m -73.16 -45.97 53.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.463 -171.668 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.462 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 37.5 mm -124.76 124.41 25.56 Favored Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.14 . . . . 0.0 109.36 -174.913 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 66.4 Cg_endo -71.99 157.77 53.91 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.484 1.781 . . . . 0.0 111.084 178.816 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 29.1 m -114.7 -20.75 5.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.144 . . . . 0.0 109.305 -161.421 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 32.2 mtpt -147.56 143.0 27.46 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.459 1.099 . . . . 0.0 109.318 174.624 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -143.72 140.64 30.1 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.499 1.124 . . . . 0.0 110.253 179.15 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -168.98 -163.72 23.48 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.461 1.101 . . . . 0.0 110.913 -175.498 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.633 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 34.9 m -105.04 155.03 19.35 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 108.296 -1.001 . . . . 0.0 108.296 -179.247 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.464 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.0 tt -159.85 161.81 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.592 1.182 . . . . 0.0 109.256 169.004 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.6 p-10 -89.43 -48.83 7.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.425 1.078 . . . . 0.0 109.319 -179.402 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.2 t -114.52 128.06 71.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.335 -178.277 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.5 t -70.14 123.18 88.33 Favored Pre-proline 0 C--N 1.324 -0.538 0 O-C-N 124.517 1.136 . . . . 0.0 108.238 -173.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.464 ' HD3' HD13 ' A' ' 39' ' ' ILE . 53.7 Cg_endo -71.18 139.62 35.77 Favored 'Trans proline' 0 C--N 1.359 1.086 0 O-C-N 124.603 1.843 . . . . 0.0 111.126 -178.792 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.46 156.57 39.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 109.253 -178.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.6 m-20 -74.55 143.61 44.42 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -173.835 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.1 p -110.25 177.32 4.74 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.502 1.126 . . . . 0.0 109.951 176.916 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -76.62 -26.66 55.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.286 -177.751 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -95.51 -49.08 5.56 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 -172.009 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.7 m -124.01 144.41 33.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.14 . . . . 0.0 109.301 -175.501 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.6 tttt -106.06 145.59 31.22 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 109.29 179.504 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.8 m-85 -116.44 127.1 54.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 111.037 -178.38 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.4 t -123.68 128.93 74.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.411 1.069 . . . . 0.0 109.256 174.423 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 14.6 m -121.34 159.65 25.64 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.5 1.125 . . . . 0.0 108.387 -179.342 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.1 p -157.08 149.95 23.59 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.567 1.167 . . . . 0.0 108.342 176.223 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.6 p-10 -105.17 33.05 3.84 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.556 1.16 . . . . 0.0 109.338 -159.044 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.422 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 60.4 p -135.29 170.73 15.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 110.37 174.407 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 50.1 m-20 -80.61 139.41 36.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.33 -172.36 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.1 mtp180 53.18 35.64 20.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.285 173.24 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.422 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.4 p -88.54 -30.51 19.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 108.338 -176.295 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.0 p-10 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.536 1.147 . . . . 0.0 109.318 -179.317 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.405 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 56.4 pttt . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.647 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 56.2 m -128.02 166.66 17.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.39 1.056 . . . . 0.0 108.208 179.167 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 80.0 m-20 -95.61 139.98 31.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 109.426 -177.755 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 31.3 mmmt -87.04 -178.76 6.34 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.542 1.152 . . . . 0.0 109.353 176.003 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 50.2 tp -49.64 -39.74 37.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.581 1.176 . . . . 0.0 109.314 177.571 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 91.0 t -74.42 118.38 69.41 Favored Pre-proline 0 C--N 1.323 -0.547 0 O-C-N 124.545 1.153 . . . . 0.0 109.383 171.804 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 56.8 Cg_endo -80.04 -2.94 12.43 Favored 'Trans proline' 0 C--N 1.358 1.067 0 O-C-N 124.573 1.828 . . . . 0.0 111.031 -166.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.2 pt -113.85 21.39 6.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.446 1.091 . . . . 0.0 109.299 179.571 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -142.48 129.86 21.16 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.537 1.148 . . . . 0.0 109.369 179.052 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 56.1 p90 -117.38 153.02 33.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 110.973 174.269 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.4 mttt -125.2 150.31 47.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.39 1.057 . . . . 0.0 109.302 174.283 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 72.2 m -74.99 138.81 42.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 0.0 110.354 176.48 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 93.9 m -70.59 155.8 92.87 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.395 1.06 . . . . 0.0 108.34 -176.603 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.458 ' HD2' ' HB2' ' A' ' 38' ' ' CYS . 97.6 Cg_endo -70.98 156.91 59.32 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.478 1.778 . . . . 0.0 111.009 173.641 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.94 130.63 46.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.61 1.194 . . . . 0.0 110.364 -177.697 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.62 -14.79 63.74 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.624 1.202 . . . . 0.0 111.038 175.639 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.454 ' HG2' ' HG2' ' A' ' 15' ' ' PRO . 2.7 mptp? -95.86 148.79 22.24 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.512 0.772 . . . . 0.0 109.279 177.593 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -135.0 -47.53 0.73 Allowed 'General case' 0 N--CA 1.451 -0.382 0 O-C-N 124.439 1.087 . . . . 0.0 109.34 -168.48 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 39.1 mt -87.41 159.34 18.73 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.564 1.165 . . . . 0.0 109.396 -165.76 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 72.8 m -108.38 130.85 55.2 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.579 1.175 . . . . 0.0 108.307 176.894 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.4 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 18.0 p90 -123.58 152.33 41.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 110.929 -178.345 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.1 ptpt -132.18 148.96 52.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 109.344 171.1 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 81.8 mtp -112.47 137.14 51.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 111.013 -175.573 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 92.3 m-85 -114.72 166.18 12.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.65 1.219 . . . . 0.0 110.962 174.7 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.3 mtt -117.38 141.58 48.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.083 . . . . 0.0 111.029 164.195 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.3 mmm -47.69 -31.01 4.25 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.564 1.165 . . . . 0.0 111.023 -172.738 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -64.93 -67.43 0.44 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.145 . . . . 0.0 109.997 172.937 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.415 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 61.8 t0 -93.62 82.9 4.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 109.201 -174.559 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . 0.499 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.84 -18.37 54.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.367 175.301 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.6 m -73.72 -45.75 50.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.392 1.057 . . . . 0.0 110.409 -172.213 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.415 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 39.2 mm -125.5 125.17 25.08 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.38 1.05 . . . . 0.0 109.234 -174.69 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.8 Cg_endo -72.03 159.06 51.11 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.367 1.72 . . . . 0.0 111.093 178.831 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 32.2 m -115.16 -20.09 6.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.445 1.091 . . . . 0.0 109.223 -163.809 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 33.7 mtpt -148.44 147.22 28.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 109.346 175.788 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.84 144.88 31.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.115 . . . . 0.0 110.219 178.126 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.44 -164.73 28.42 Favored Glycine 0 CA--C 1.528 0.896 0 O-C-N 124.483 1.114 . . . . 0.0 110.932 -177.18 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.647 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 8.1 m -108.33 155.57 20.38 Favored 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.293 -1.003 . . . . 0.0 108.293 -179.722 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.479 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.5 tt -159.96 161.17 1.55 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.491 1.119 . . . . 0.0 109.339 171.89 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . 0.415 ' HB3' ' HA ' ' A' ' 18' ' ' LYS . 25.3 p-10 -88.75 -48.67 7.34 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.415 1.072 . . . . 0.0 109.349 -177.717 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.1 t -114.61 127.79 71.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.525 1.14 . . . . 0.0 109.275 -179.164 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.5 t -69.73 122.36 85.6 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.453 1.095 . . . . 0.0 108.26 -173.779 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . 0.479 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.4 Cg_endo -70.79 138.13 33.89 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.522 1.801 . . . . 0.0 110.931 -178.634 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.0 156.23 39.44 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 -179.091 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.7 m-20 -73.51 142.6 46.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.554 1.159 . . . . 0.0 109.378 -174.082 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 93.9 p -110.82 176.67 4.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.961 178.731 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.36 -25.56 54.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.577 1.173 . . . . 0.0 109.242 -176.393 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -96.1 -49.25 5.33 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.452 1.095 . . . . 0.0 109.416 -172.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.4 m -124.23 146.12 30.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.093 . . . . 0.0 109.318 -175.287 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -106.33 146.07 30.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.446 1.091 . . . . 0.0 109.332 178.754 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.9 m-85 -117.45 127.45 54.02 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.543 1.152 . . . . 0.0 110.961 -178.51 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . 0.4 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.9 t -124.23 128.29 73.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 174.766 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 18.5 m -120.27 160.6 22.65 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 108.412 -178.682 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.6 p -157.34 148.94 22.11 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.58 1.175 . . . . 0.0 108.271 177.485 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.6 p-10 -104.78 33.08 3.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.566 1.166 . . . . 0.0 109.294 -159.571 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.404 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 73.9 p -135.53 172.4 13.07 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.621 1.2 . . . . 0.0 110.425 174.898 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.405 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 43.9 m-20 -80.07 139.9 36.71 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.448 1.093 . . . . 0.0 109.318 -173.896 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.0 mtp180 52.29 35.26 16.6 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.135 . . . . 0.0 110.294 170.874 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.404 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 16.6 p -87.87 -30.01 20.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 108.32 -177.474 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.9 p-10 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 -178.453 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 97.1 mmm . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.565 0.221 . . . . 0.0 110.942 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -91.73 -177.66 4.83 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.438 1.087 . . . . 0.0 109.253 178.613 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 59.9 pttt -129.68 132.9 46.8 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.509 1.131 . . . . 0.0 109.194 173.432 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.592 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 62.6 m -126.3 173.5 9.27 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.449 1.093 . . . . 0.0 108.325 176.071 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 90.8 m-20 -96.55 140.89 30.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.551 1.157 . . . . 0.0 109.352 -170.649 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 99.5 mttt -69.58 178.42 2.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.446 1.091 . . . . 0.0 109.245 168.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 44.1 tp -54.08 -37.12 63.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.244 167.655 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 87.1 t -81.92 120.66 78.05 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.288 169.397 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 50.8 Cg_endo -80.23 -4.74 13.31 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.609 1.847 . . . . 0.0 111.108 -165.388 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.7 pt -108.19 19.69 5.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.41 1.069 . . . . 0.0 109.188 -178.565 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -145.9 136.09 23.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.267 173.557 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 53.9 p90 -115.55 160.16 20.32 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.512 1.133 . . . . 0.0 110.932 -175.434 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 56.3 mtpt -116.74 145.72 43.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.414 1.071 . . . . 0.0 109.386 170.688 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.1 m -81.06 130.23 34.92 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 110.373 171.175 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 92.5 m -70.93 150.64 95.08 Favored Pre-proline 0 C--N 1.324 -0.528 0 O-C-N 124.535 1.147 . . . . 0.0 108.411 -174.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.434 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 75.6 Cg_endo -70.46 156.41 61.58 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.448 1.762 . . . . 0.0 111.068 175.524 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -56.43 131.01 47.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.331 -179.42 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.15 -18.43 57.48 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.574 1.172 . . . . 0.0 111.055 177.554 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.434 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 2.5 mptp? -94.88 148.45 22.29 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.429 0.723 . . . . 0.0 109.263 176.357 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -135.6 -49.4 0.71 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.092 . . . . 0.0 109.305 -170.472 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 48.2 mt -85.16 156.91 20.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.13 . . . . 0.0 109.283 -164.263 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 73.3 m -107.46 129.27 54.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.52 1.138 . . . . 0.0 108.292 177.795 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.0 p90 -121.55 151.68 40.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.135 . . . . 0.0 110.992 -177.129 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.1 ptpt -131.89 148.54 52.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 109.351 172.689 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 85.2 mtp -112.37 137.63 50.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 111.016 -176.575 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 93.2 m-85 -115.81 166.62 11.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.926 172.182 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.0 mtt -115.25 143.62 44.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 110.996 163.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.9 mmm -48.28 -30.88 5.25 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 0.0 111.028 -172.082 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.1 t -62.35 -76.64 0.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.099 170.415 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.451 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 59.8 t0 -85.62 81.97 8.43 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.515 1.135 . . . . 0.0 109.312 -174.083 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.474 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.02 -18.14 56.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.255 174.426 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 90.2 m -73.14 -44.98 59.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.581 1.176 . . . . 0.0 110.365 -172.004 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.451 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 36.7 mm -126.33 124.81 24.51 Favored Pre-proline 0 C--N 1.323 -0.556 0 O-C-N 124.534 1.146 . . . . 0.0 109.387 -174.55 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.7 Cg_endo -71.82 158.18 53.57 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.531 1.806 . . . . 0.0 110.986 178.659 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 30.0 m -116.13 -21.9 4.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.359 1.037 . . . . 0.0 109.26 -162.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 40.6 mtpt -148.21 145.69 28.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.298 178.39 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -145.38 144.1 30.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 0.0 110.252 -179.443 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -169.86 -166.04 28.19 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.515 1.134 . . . . 0.0 110.965 -176.682 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.592 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 15.9 m -106.58 154.98 20.11 Favored 'General case' 0 C--N 1.324 -0.519 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 179.888 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.484 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.6 tt -160.04 161.78 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.596 1.185 . . . . 0.0 109.236 170.583 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . 0.41 ' HB3' ' HA ' ' A' ' 18' ' ' LYS . 25.5 p-10 -89.04 -48.56 7.33 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.59 1.181 . . . . 0.0 109.283 -178.823 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.0 t -114.5 128.67 71.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.243 -178.766 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.5 t -69.9 122.88 87.43 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 108.217 -173.55 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.484 ' HD3' HD13 ' A' ' 39' ' ' ILE . 46.7 Cg_endo -70.11 137.9 35.48 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.463 1.77 . . . . 0.0 110.931 -178.617 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.21 156.23 39.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 -179.287 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.2 m-20 -73.34 142.29 47.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.526 1.141 . . . . 0.0 109.316 -174.204 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 91.5 p -110.2 176.51 5.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.553 1.158 . . . . 0.0 110.035 177.781 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.04 -24.41 55.17 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.492 1.12 . . . . 0.0 109.385 -176.654 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.5 mt -96.97 -49.35 5.06 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.501 1.125 . . . . 0.0 109.339 -172.503 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.4 m -124.75 145.83 31.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.568 1.168 . . . . 0.0 109.281 -175.175 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -106.02 145.84 30.87 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.564 1.165 . . . . 0.0 109.364 179.143 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.7 m-85 -117.01 128.12 54.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 111.095 -178.309 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 55.7 t -124.5 130.21 73.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.121 . . . . 0.0 109.312 173.728 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 19.8 m -121.51 159.93 25.29 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.49 1.119 . . . . 0.0 108.218 -179.101 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.1 p -158.01 148.81 20.82 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.528 1.143 . . . . 0.0 108.289 177.062 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.3 p-10 -104.84 33.71 3.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -160.431 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.426 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 62.1 p -135.07 170.84 15.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 110.333 175.566 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 49.2 m-20 -80.75 137.68 36.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.397 1.06 . . . . 0.0 109.261 -171.176 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.1 mtp180 52.5 35.32 17.43 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 110.382 173.125 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.426 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 23.4 p -86.23 -29.83 22.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.648 1.217 . . . . 0.0 108.28 -177.302 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.1 p-10 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.549 1.155 . . . . 0.0 109.347 -177.776 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 0' ' ' MET . . . . . 0.403 ' HB3' ' HB2' ' A' ' 14' ' ' CYS . 37.7 mmt . . . . . 0 N--CA 1.451 -0.388 0 CA-C-O 120.44 0.162 . . . . 0.0 110.974 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.1 mp -75.14 -177.85 3.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.557 1.161 . . . . 0.0 109.307 -173.271 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.4 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 16.7 ptmt -130.76 125.06 32.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 173.54 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.643 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 58.0 m -118.58 164.98 14.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.362 1.039 . . . . 0.0 108.391 -177.192 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 91.1 m-20 -95.43 140.04 30.86 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.13 . . . . 0.0 109.31 -170.069 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.0 mttt -69.78 179.35 2.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.418 1.074 . . . . 0.0 109.362 171.172 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 51.3 tp -54.39 -36.35 63.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 165.7 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.43 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 92.6 t -78.8 116.52 60.38 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.148 . . . . 0.0 109.254 171.015 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.43 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 51.2 Cg_exo -66.04 -18.51 56.93 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.502 1.79 . . . . 0.0 111.035 -169.407 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.9 pt -106.63 23.5 2.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.328 -171.444 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -146.37 137.45 24.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 173.441 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.8 p90 -117.62 157.75 25.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.555 1.159 . . . . 0.0 111.049 -176.493 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.4 mttt -113.48 145.41 41.23 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.566 1.166 . . . . 0.0 109.408 168.166 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 88.5 m -76.96 132.68 39.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.378 1.049 . . . . 0.0 110.428 170.636 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.454 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 92.2 m -70.43 149.32 95.68 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 108.272 -173.767 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.441 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 89.8 Cg_endo -74.85 156.89 43.67 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.43 1.752 . . . . 0.0 111.117 177.184 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.76 131.58 49.66 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.551 1.157 . . . . 0.0 110.303 179.622 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.3 -18.51 57.34 Favored Glycine 0 CA--C 1.531 1.091 0 O-C-N 124.453 1.095 . . . . 0.0 111.045 177.338 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.441 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 2.5 mptp? -96.48 149.78 21.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.606 0.827 . . . . 0.0 109.329 177.808 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.4 t-20 -135.73 -46.96 0.67 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.607 1.192 . . . . 0.0 109.307 -170.095 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 55.3 mt -87.4 160.03 18.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.437 1.086 . . . . 0.0 109.211 -165.317 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 71.2 m -107.99 132.92 53.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 108.327 174.339 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.418 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.4 p90 -122.54 151.78 41.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.595 1.184 . . . . 0.0 111.01 -177.297 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.0 ptpt -132.8 143.92 49.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.134 . . . . 0.0 109.218 169.506 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.5 mtm -112.56 137.93 50.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.092 . . . . 0.0 111.038 -178.356 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.442 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 80.3 m-85 -112.68 168.57 9.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 110.996 174.324 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.402 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -116.5 142.84 46.35 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.568 1.167 . . . . 0.0 111.027 164.281 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.1 mmm -47.31 -30.03 2.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.633 1.208 . . . . 0.0 111.1 -173.692 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -64.24 -66.79 0.5 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.519 1.137 . . . . 0.0 110.022 173.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.438 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 62.6 t0 -96.37 83.63 3.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 109.31 -175.876 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.466 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.78 -19.87 51.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 0.0 109.331 175.049 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.8 m -72.03 -44.98 62.51 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.493 1.12 . . . . 0.0 110.411 -172.454 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.438 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 38.7 mm -125.77 126.15 24.91 Favored Pre-proline 0 C--N 1.326 -0.426 0 O-C-N 124.527 1.142 . . . . 0.0 109.312 -175.173 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.8 Cg_endo -70.09 157.53 59.45 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.537 1.809 . . . . 0.0 111.045 178.151 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 27.6 m -113.82 -21.58 5.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.402 1.064 . . . . 0.0 109.206 -164.336 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 41.9 mtpt -148.97 146.44 27.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.573 1.171 . . . . 0.0 109.406 177.557 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.82 146.72 32.23 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.519 1.137 . . . . 0.0 110.352 179.803 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.7 -164.37 28.03 Favored Glycine 0 CA--C 1.533 1.157 0 O-C-N 124.575 1.172 . . . . 0.0 110.986 -177.495 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.643 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 33.7 m -104.71 154.86 19.45 Favored 'General case' 0 C--N 1.324 -0.513 0 N-CA-C 108.214 -1.032 . . . . 0.0 108.214 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.482 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.9 tt -160.03 161.1 1.56 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.508 1.13 . . . . 0.0 109.284 173.427 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.2 p-10 -89.61 -52.2 5.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.127 . . . . 0.0 109.306 -178.047 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.5 t -115.54 125.78 72.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 -177.041 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 41.9 t -70.28 118.73 66.79 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 108.215 -176.647 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.482 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.6 Cg_endo -72.23 142.54 37.88 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.562 1.822 . . . . 0.0 111.083 179.421 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.96 160.13 31.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.939 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.4 m-20 -72.4 144.03 48.32 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.573 1.17 . . . . 0.0 109.277 -173.346 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.3 p -110.21 176.6 4.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.051 178.442 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.26 -26.91 56.45 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.551 1.157 . . . . 0.0 109.311 -176.148 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -96.36 -47.97 5.78 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.138 . . . . 0.0 109.254 -172.049 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.7 m -124.98 147.3 29.64 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.572 0 O-C-N 124.59 1.182 . . . . 0.0 109.401 -175.55 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.442 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -105.51 145.26 31.15 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.584 1.177 . . . . 0.0 109.281 179.008 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.417 ' CD2' ' HG2' ' A' ' 43' ' ' PRO . 98.7 m-85 -116.77 127.56 54.46 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.452 1.095 . . . . 0.0 111.049 -177.749 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . 0.418 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 59.6 t -124.72 132.79 70.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.128 . . . . 0.0 109.28 172.585 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 21.8 m -122.38 160.2 25.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 108.312 178.252 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.5 p -158.65 148.62 19.56 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.137 . . . . 0.0 108.243 175.694 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.5 p-10 -104.88 32.9 3.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.37 -160.689 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.426 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 62.3 p -135.12 171.4 14.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.562 1.164 . . . . 0.0 110.395 175.254 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.4 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 67.9 m-20 -83.04 139.81 33.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 109.329 -171.248 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.3 mtp180 52.32 34.99 15.98 Favored 'General case' 0 C--N 1.323 -0.571 0 O-C-N 124.487 1.117 . . . . 0.0 110.241 174.626 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.426 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 24.6 p -87.37 -30.05 21.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 108.26 -177.688 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.6 p-10 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.553 1.158 . . . . 0.0 109.257 -177.956 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 0' ' ' MET . . . . . 0.459 ' HE2' HG21 ' A' ' 13' ' ' THR . 98.2 mtp . . . . . 0 N--CA 1.452 -0.325 0 CA-C-O 120.525 0.202 . . . . 0.0 111.077 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . 0.411 HD12 ' O ' ' A' ' 19' ' ' ASN . 89.6 mt -79.8 -176.64 5.52 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.153 . . . . 0.0 109.36 -170.011 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 89.4 mttt -124.63 126.39 45.68 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.487 1.117 . . . . 0.0 109.326 179.316 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.618 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 76.5 m -120.05 165.23 14.99 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.452 1.095 . . . . 0.0 108.335 173.199 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.4 m-20 -97.31 142.29 29.37 Favored 'General case' 0 C--N 1.327 -0.393 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 -168.488 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 62.0 mtpt -78.07 178.84 7.21 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.46 1.1 . . . . 0.0 109.28 172.886 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 55.8 tp -52.03 -38.49 57.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.245 169.828 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 85.6 t -78.57 119.83 78.76 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.128 . . . . 0.0 109.384 170.066 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.2 Cg_endo -80.13 -5.81 13.77 Favored 'Trans proline' 0 C--N 1.361 1.233 0 O-C-N 124.475 1.776 . . . . 0.0 111.023 -166.468 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -108.99 21.73 4.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.408 1.067 . . . . 0.0 109.351 179.065 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -143.83 132.69 22.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 109.379 175.835 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 50.6 p90 -115.45 159.37 21.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.364 1.04 . . . . 0.0 111.104 179.483 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 59.6 mtpt -117.9 150.31 39.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.546 1.154 . . . . 0.0 109.294 168.78 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.459 HG21 ' HE2' ' A' ' 0' ' ' MET . 86.2 m -79.32 129.99 35.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 0.0 110.362 176.052 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.454 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 95.7 m -71.12 147.24 93.45 Favored Pre-proline 0 C--N 1.326 -0.42 0 O-C-N 124.472 1.107 . . . . 0.0 108.345 -175.06 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.443 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 79.6 Cg_endo -70.18 155.7 63.95 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.483 1.781 . . . . 0.0 110.995 173.133 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.99 133.98 55.98 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.55 1.156 . . . . 0.0 110.375 179.048 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.97 -23.71 34.98 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.482 1.114 . . . . 0.0 111.011 178.749 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.497 ' CD ' ' N ' ' A' ' 18' ' ' LYS . 9.9 mptt -89.55 152.66 21.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.542 0.79 . . . . 0.0 109.31 176.387 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . 0.411 ' O ' HD12 ' A' ' 1' ' ' LEU . 19.6 t-20 -153.67 -29.05 0.13 Allowed 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.552 1.157 . . . . 0.0 109.361 -168.519 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.4 mt -91.98 154.82 18.55 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.488 1.117 . . . . 0.0 109.341 -179.128 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 77.2 m -110.39 134.37 52.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 108.325 171.67 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.406 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.2 p90 -121.0 150.25 41.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 0.0 111.001 -175.904 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.401 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 16.6 ptpt -133.61 140.55 47.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.423 1.077 . . . . 0.0 109.3 170.716 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.5 mtm -110.23 137.96 47.26 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.551 1.157 . . . . 0.0 111.039 -176.497 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.445 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 72.2 m-85 -113.64 168.19 9.98 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 0.0 110.966 174.458 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.416 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.5 mtt -118.78 143.78 46.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 0.0 110.983 165.136 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.3 mmm -48.65 -27.47 2.87 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.592 1.182 . . . . 0.0 111.04 -173.761 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -61.91 -75.85 0.07 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.586 1.179 . . . . 0.0 109.92 170.529 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.524 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 63.6 t0 -91.6 85.59 5.75 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.476 1.11 . . . . 0.0 109.363 -174.762 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.471 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.38 -19.9 52.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 109.254 175.505 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.0 m -72.7 -45.13 60.36 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.433 1.083 . . . . 0.0 110.324 -172.405 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.524 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 38.4 mm -125.19 125.78 25.22 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.455 1.097 . . . . 0.0 109.368 -174.354 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . 0.401 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 64.1 Cg_endo -70.81 157.37 58.55 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.511 1.795 . . . . 0.0 111.006 178.245 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 21.2 m -111.34 -24.61 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.437 1.086 . . . . 0.0 109.293 -163.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 36.3 mtpt -148.88 145.19 27.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 178.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -143.94 148.11 34.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.091 . . . . 0.0 110.224 -179.482 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.47 -164.08 27.37 Favored Glycine 0 CA--C 1.532 1.111 0 O-C-N 124.517 1.136 . . . . 0.0 111.029 -177.573 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.618 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 37.6 m -100.96 155.8 17.76 Favored 'General case' 0 C--N 1.324 -0.533 0 N-CA-C 108.274 -1.01 . . . . 0.0 108.274 179.813 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.531 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.2 tt -160.81 160.03 1.74 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.473 1.108 . . . . 0.0 109.335 171.007 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.6 p-10 -89.99 -52.04 5.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.601 1.188 . . . . 0.0 109.338 -179.35 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.7 t -115.39 124.45 71.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.445 1.091 . . . . 0.0 109.288 -176.514 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.6 t -70.08 119.91 74.71 Favored Pre-proline 0 C--N 1.326 -0.428 0 O-C-N 124.536 1.147 . . . . 0.0 108.316 -176.656 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.531 ' HD3' HD13 ' A' ' 39' ' ' ILE . 67.4 Cg_endo -73.81 144.38 34.8 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.601 1.843 . . . . 0.0 110.981 179.653 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.07 160.12 31.61 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.555 1.159 . . . . 0.0 109.339 -179.752 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.7 m-20 -73.73 145.4 45.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.352 -173.641 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.0 p -109.62 177.22 4.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 110.036 177.23 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.55 -28.09 56.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.278 -177.143 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.7 mt -94.61 -48.58 6.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 109.327 -172.225 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.8 m -124.07 146.61 29.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.105 . . . . 0.0 109.33 -175.578 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.445 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -105.94 144.53 32.54 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 109.285 179.227 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.4 m-85 -116.0 128.2 55.54 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.122 . . . . 0.0 110.974 -178.217 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . 0.406 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.2 t -125.45 131.78 71.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 0.0 109.216 172.919 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 19.1 m -121.03 158.05 28.64 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.443 1.09 . . . . 0.0 108.291 178.312 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.5 p -153.79 147.11 24.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 108.325 175.117 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.4 p-10 -104.15 32.57 3.91 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 -158.641 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.414 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 67.7 p -135.55 172.88 12.38 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 0.0 110.388 176.36 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 43.9 m-20 -79.96 139.04 37.19 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.602 1.189 . . . . 0.0 109.332 -172.727 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 71.9 mtp180 51.36 36.34 16.18 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.543 1.152 . . . . 0.0 110.331 171.508 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.414 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 19.5 p -88.1 -30.05 20.15 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.458 1.098 . . . . 0.0 108.368 -176.186 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.4 p-10 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.588 1.18 . . . . 0.0 109.294 -177.195 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 66.4 mtt . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.458 0.171 . . . . 0.0 110.967 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 87.4 mt -85.13 -177.51 6.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.605 1.191 . . . . 0.0 109.284 -176.027 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.428 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 49.1 pttt -131.15 133.92 46.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 176.173 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.625 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 64.6 m -124.29 167.27 14.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 108.174 174.296 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.2 m-20 -95.42 140.72 29.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.232 -170.504 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.9 mttt -72.59 179.97 3.31 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.449 1.093 . . . . 0.0 109.26 174.624 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 51.9 tp -55.7 -36.65 67.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.599 1.187 . . . . 0.0 109.195 161.875 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.499 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 95.5 t -76.51 116.63 58.19 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.426 1.079 . . . . 0.0 109.33 172.092 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.499 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 50.5 Cg_exo -65.81 -18.36 57.83 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.584 1.834 . . . . 0.0 110.971 -170.103 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 41.9 pt -109.56 24.82 3.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 -171.207 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -148.03 140.03 24.08 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.458 1.099 . . . . 0.0 109.322 176.16 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -122.79 157.46 32.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.452 1.095 . . . . 0.0 111.006 -177.844 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.4 mttt -111.87 148.89 32.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.427 1.079 . . . . 0.0 109.255 173.947 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 84.9 m -79.4 129.87 34.88 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.601 1.188 . . . . 0.0 110.374 171.874 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.466 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 97.6 m -71.16 145.5 91.21 Favored Pre-proline 0 C--N 1.323 -0.571 0 O-C-N 124.544 1.153 . . . . 0.0 108.329 -173.207 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.449 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 93.1 Cg_endo -71.04 155.14 62.17 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.469 1.773 . . . . 0.0 110.991 172.167 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -58.26 136.28 57.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.411 1.069 . . . . 0.0 110.26 178.649 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.15 -20.65 49.68 Favored Glycine 0 CA--C 1.529 0.917 0 O-C-N 124.399 1.062 . . . . 0.0 111.049 176.705 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.468 ' CD ' ' N ' ' A' ' 18' ' ' LYS . 10.7 mptt -89.96 153.7 20.4 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.467 0.745 . . . . 0.0 109.282 177.156 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.7 t30 -152.02 -28.42 0.17 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.318 -167.41 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 26.8 mt -95.48 157.85 15.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 179.34 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 74.0 m -108.87 138.92 44.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.135 . . . . 0.0 108.333 166.743 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.2 p90 -123.32 150.26 43.83 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.421 1.076 . . . . 0.0 111.026 -177.178 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.411 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 16.7 ptpt -133.01 141.95 48.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.577 1.173 . . . . 0.0 109.353 169.252 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 73.9 mtm -113.1 138.1 50.44 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.568 1.168 . . . . 0.0 111.013 -177.522 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.422 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 79.3 m-85 -112.98 165.46 12.33 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.6 1.187 . . . . 0.0 110.926 175.435 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.425 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.8 mtt -118.01 142.95 46.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.582 1.176 . . . . 0.0 110.908 165.629 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.6 mmm -48.34 -27.14 2.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 0.0 111.01 -173.623 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -60.39 -76.09 0.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.073 170.425 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.432 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 63.7 t0 -93.81 86.13 5.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.322 -175.109 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.462 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.58 -19.94 51.65 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.436 1.085 . . . . 0.0 109.275 175.356 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.5 m -72.25 -45.04 61.84 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.59 1.182 . . . . 0.0 110.471 -172.05 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.432 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 38.4 mm -125.46 126.79 25.03 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.454 1.096 . . . . 0.0 109.289 -175.514 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . 0.411 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 58.3 Cg_endo -69.44 155.03 68.14 Favored 'Trans proline' 0 C--N 1.359 1.112 0 O-C-N 124.443 1.76 . . . . 0.0 110.942 178.729 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 29.5 m -114.0 -19.39 6.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.555 1.159 . . . . 0.0 109.261 -163.077 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 40.3 mtpt -148.11 142.88 26.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 109.38 175.287 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -145.04 144.0 30.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.425 1.078 . . . . 0.0 110.269 -178.561 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -171.47 -163.29 25.19 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.545 1.153 . . . . 0.0 110.942 -177.347 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.625 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 72.0 m -101.39 155.06 18.28 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.209 -1.034 . . . . 0.0 108.209 179.442 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.469 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.8 tt -159.95 158.2 2.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 174.338 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 19.9 p-10 -90.04 -53.6 4.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.617 1.198 . . . . 0.0 109.348 -179.409 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 63.6 t -115.73 123.27 70.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.373 -175.798 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.2 t -70.74 118.76 67.96 Favored Pre-proline 0 C--N 1.324 -0.538 0 O-C-N 124.484 1.115 . . . . 0.0 108.304 -177.306 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.469 ' HD3' HD13 ' A' ' 39' ' ' ILE . 69.3 Cg_endo -73.21 144.91 38.04 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.509 1.794 . . . . 0.0 110.976 178.179 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.06 160.56 28.62 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.564 1.165 . . . . 0.0 109.354 -179.542 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.5 m-20 -74.37 145.4 43.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.37 1.044 . . . . 0.0 109.231 -173.041 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.7 p -110.91 176.62 4.95 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.455 1.097 . . . . 0.0 110.016 177.155 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.69 -30.06 59.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 0.0 109.258 -177.383 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.3 mt -92.41 -47.81 6.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.292 -171.454 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.0 m -124.98 146.76 30.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.152 . . . . 0.0 109.291 -176.483 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.422 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.9 tttt -106.8 145.23 32.35 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.122 . . . . 0.0 109.314 178.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.6 m-85 -116.61 127.32 54.37 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 1.153 . . . . 0.0 110.976 -178.273 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 59.0 t -124.54 130.02 73.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.153 172.936 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 29.2 m -120.51 154.33 35.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.444 1.09 . . . . 0.0 108.277 178.524 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.3 p -151.87 143.8 23.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.41 1.069 . . . . 0.0 108.314 175.7 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 51.1 p-10 -100.81 33.44 2.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -158.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.41 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 70.3 p -135.91 172.57 12.81 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.379 1.049 . . . . 0.0 110.412 176.624 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.428 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 53.1 m-20 -81.65 139.94 34.68 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.571 1.17 . . . . 0.0 109.287 -172.084 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 73.9 mtp180 51.24 34.95 12.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 110.283 172.426 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.41 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 21.5 p -87.08 -30.01 21.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.59 1.181 . . . . 0.0 108.25 -177.518 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.6 p-10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 -176.658 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 64.7 mtt . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.415 0.15 . . . . 0.0 111.083 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . 0.419 HD12 ' HA ' ' A' ' 19' ' ' ASN . 76.6 mt -82.95 -178.08 6.99 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 109.395 -176.025 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.427 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 48.2 pttt -131.1 134.9 47.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 178.636 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.574 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 73.0 m -124.96 167.01 15.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 108.265 174.802 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 91.8 m-20 -95.82 142.57 27.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 109.331 -170.02 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 58.4 mtpt -79.96 179.16 7.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.571 1.169 . . . . 0.0 109.351 173.561 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 57.9 tp -52.98 -38.27 62.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 1.156 . . . . 0.0 109.278 169.457 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 85.7 t -79.61 121.03 82.1 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.274 171.078 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 54.7 Cg_endo -80.2 -4.86 13.4 Favored 'Trans proline' 0 C--N 1.361 1.226 0 O-C-N 124.497 1.788 . . . . 0.0 111.018 -166.345 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.1 pt -110.65 21.56 5.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.578 1.174 . . . . 0.0 109.314 179.219 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.09 135.89 26.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.417 1.073 . . . . 0.0 109.29 176.794 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -122.93 157.45 32.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.569 1.168 . . . . 0.0 110.983 -178.466 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.5 mttt -114.27 149.01 36.55 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.495 1.122 . . . . 0.0 109.306 172.727 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.6 m -78.07 131.33 37.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.482 1.114 . . . . 0.0 110.385 172.844 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.459 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 95.8 m -70.78 146.16 93.02 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 108.294 -173.093 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.469 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 97.4 Cg_endo -71.09 158.1 55.96 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.463 1.77 . . . . 0.0 110.982 172.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.1 tt0 -57.56 134.09 55.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.45 1.094 . . . . 0.0 110.25 -179.5 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.02 -20.28 51.45 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.442 1.089 . . . . 0.0 111.091 175.532 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.518 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 10.6 mptt -90.17 152.17 21.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 0.797 . . . . 0.0 109.373 177.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . 0.419 ' HA ' HD12 ' A' ' 1' ' ' LEU . 19.5 t-20 -153.94 -28.12 0.13 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.394 -167.951 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 26.7 mt -92.68 154.89 18.07 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.527 1.142 . . . . 0.0 109.234 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.509 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 74.6 m -111.01 125.64 53.96 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.441 1.088 . . . . 0.0 108.318 173.331 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 10.6 p90 -111.9 149.59 31.65 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.469 1.106 . . . . 0.0 110.94 -175.682 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 18.1 ptpt -133.91 141.02 47.17 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.098 . . . . 0.0 109.252 169.405 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.8 mtm -110.59 137.62 48.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 111.068 -176.88 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.451 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 66.7 m-85 -113.49 169.83 8.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.622 1.201 . . . . 0.0 110.992 174.016 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.0 mtt -114.61 143.47 44.96 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.468 1.105 . . . . 0.0 110.951 163.127 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' MET . . . . . 0.401 ' HA ' HD11 ' A' ' 30' ' ' LEU . 91.4 mmm -48.17 -30.65 4.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 111.032 -172.628 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.5 t -64.14 -65.96 0.61 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 110.034 173.397 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.404 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 62.5 t0 -94.94 81.71 3.76 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.522 1.139 . . . . 0.0 109.234 -174.902 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.451 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -79.07 -16.59 56.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.437 1.085 . . . . 0.0 109.261 175.151 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 91.2 m -74.11 -45.07 51.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.388 -172.947 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.404 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 36.6 mm -126.54 125.2 24.44 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.313 -174.463 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 66.0 Cg_endo -70.88 157.87 57.03 Favored 'Trans proline' 0 C--N 1.359 1.1 0 O-C-N 124.515 1.797 . . . . 0.0 110.945 178.019 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 25.0 m -113.93 -22.74 4.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.556 1.16 . . . . 0.0 109.246 -164.941 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 39.5 mtpt -148.16 145.91 28.52 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.425 1.078 . . . . 0.0 109.351 177.658 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.61 147.2 32.83 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.509 1.131 . . . . 0.0 110.327 -179.589 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.79 -164.56 29.12 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.59 1.181 . . . . 0.0 110.957 -178.448 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.574 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 80.3 m -100.48 155.19 17.97 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.266 -1.013 . . . . 0.0 108.266 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.5 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.0 tt -159.94 160.61 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.403 1.064 . . . . 0.0 109.367 170.478 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.5 p-10 -90.11 -51.67 5.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.1 . . . . 0.0 109.309 -177.943 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.5 t -115.26 125.24 72.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 109.251 -177.536 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.3 t -70.19 119.39 71.64 Favored Pre-proline 0 C--N 1.324 -0.542 0 O-C-N 124.528 1.142 . . . . 0.0 108.292 -176.494 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.5 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.1 Cg_endo -73.02 142.91 35.37 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.462 1.769 . . . . 0.0 110.964 -179.925 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.16 159.98 31.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.406 1.066 . . . . 0.0 109.288 179.899 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 97.3 m-20 -72.58 147.74 45.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.604 1.19 . . . . 0.0 109.192 -173.403 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.3 p -112.61 177.06 4.76 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.389 1.056 . . . . 0.0 110.033 178.142 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.5 mt -77.34 -24.33 50.76 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.401 1.063 . . . . 0.0 109.265 -176.329 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.8 mt -98.08 -49.23 4.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.283 -172.936 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.5 m -124.7 146.93 29.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.097 . . . . 0.0 109.298 -174.693 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.451 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -104.3 145.14 30.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.105 . . . . 0.0 109.278 179.068 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.4 m-85 -116.81 127.43 54.31 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.538 1.149 . . . . 0.0 111.08 -178.25 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.8 t -125.34 132.33 71.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 109.293 173.738 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 18.8 m -121.48 153.52 37.81 Favored 'General case' 0 C--N 1.323 -0.57 0 O-C-N 124.532 1.145 . . . . 0.0 108.371 177.59 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.8 p -148.56 143.68 26.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 108.257 172.654 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 51.2 p-10 -100.51 32.02 3.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -158.47 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 71.1 p -134.59 172.33 13.08 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.468 1.105 . . . . 0.0 110.41 175.687 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.427 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 54.8 m-20 -79.21 136.33 37.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.421 1.076 . . . . 0.0 109.298 -171.209 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.5 mtp180 52.25 33.99 13.73 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.58 1.175 . . . . 0.0 110.363 171.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.509 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 29.7 p -87.66 -27.14 22.64 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.459 1.1 . . . . 0.0 108.294 -178.088 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.8 p-10 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.353 -179.492 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 66.1 mtt . . . . . 0 N--CA 1.452 -0.353 0 CA-C-O 120.459 0.171 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 87.1 mt -85.21 -177.9 6.63 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.476 1.11 . . . . 0.0 109.243 -175.673 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.445 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 47.7 pttt -130.32 134.24 47.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.372 1.045 . . . . 0.0 109.302 176.487 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.666 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 65.2 m -125.31 166.74 15.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 108.328 174.3 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 90.3 m-20 -95.01 142.49 27.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.347 -170.255 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 58.4 mtpt -79.82 178.74 7.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.242 173.487 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 53.8 tp -53.11 -39.54 63.49 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.662 1.226 . . . . 0.0 109.32 169.098 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 87.0 t -77.17 120.21 80.68 Favored Pre-proline 0 C--N 1.326 -0.421 0 O-C-N 124.478 1.111 . . . . 0.0 109.364 170.374 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.4 Cg_endo -80.11 -3.66 12.8 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.546 1.814 . . . . 0.0 110.978 -166.44 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -112.2 20.6 6.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.5 1.125 . . . . 0.0 109.213 179.897 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.41 132.91 22.08 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.504 1.128 . . . . 0.0 109.35 177.22 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.8 p90 -119.12 159.03 24.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.356 1.035 . . . . 0.0 111.069 -179.202 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 97.1 mttt -115.92 150.13 37.61 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.443 1.089 . . . . 0.0 109.259 172.302 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.1 m -78.39 129.94 35.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 110.445 171.867 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.43 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 82.7 m -71.05 149.08 94.66 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.56 1.162 . . . . 0.0 108.357 -173.47 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.472 ' HD2' ' HB2' ' A' ' 38' ' ' CYS . 92.1 Cg_endo -71.82 157.9 54.18 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.531 1.806 . . . . 0.0 110.989 173.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.0 tt0 -57.96 135.46 56.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.408 1.067 . . . . 0.0 110.4 -179.847 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.79 -18.68 56.85 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.575 1.172 . . . . 0.0 111.061 174.766 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.752 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -90.62 153.4 20.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 0.788 . . . . 0.0 109.437 177.888 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.7 t30 -151.19 -30.05 0.18 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -165.524 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 26.3 mt -94.94 158.5 15.45 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.098 . . . . 0.0 109.332 179.356 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.454 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 82.3 m -109.42 139.69 44.07 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 108.287 167.39 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 15.3 p90 -123.29 150.55 43.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.558 1.161 . . . . 0.0 111.033 -177.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.5 ptpt -133.24 141.4 48.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.135 . . . . 0.0 109.281 169.204 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 73.9 mtm -112.24 139.02 48.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.15 . . . . 0.0 111.041 -176.536 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.419 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 74.9 m-85 -114.81 166.92 11.24 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 111.012 175.795 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.415 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.7 mtt -118.15 143.14 46.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.577 1.173 . . . . 0.0 110.974 165.149 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.8 mmm -46.83 -30.17 2.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 110.848 -173.761 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -60.07 -75.99 0.05 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.447 1.092 . . . . 0.0 110.026 171.762 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.477 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 62.4 t0 -91.98 85.08 5.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.209 -175.001 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.471 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.3 -20.33 51.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.389 1.055 . . . . 0.0 109.235 174.81 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 96.4 m -71.82 -44.96 63.02 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 110.371 -172.411 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.477 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 37.9 mm -125.89 126.32 24.85 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.574 1.171 . . . . 0.0 109.265 -175.556 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 58.5 Cg_endo -69.12 157.16 62.69 Favored 'Trans proline' 0 C--N 1.361 1.236 0 O-C-N 124.376 1.724 . . . . 0.0 110.919 178.601 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.6 m -113.32 -20.49 6.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.496 1.123 . . . . 0.0 109.24 -164.01 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 39.0 mtpt -149.51 146.35 27.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.339 176.474 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.96 146.75 32.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.391 1.057 . . . . 0.0 110.352 -179.802 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.43 -163.81 26.89 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.385 1.053 . . . . 0.0 110.987 -177.121 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.666 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 28.7 m -103.33 155.13 18.69 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 108.233 -1.025 . . . . 0.0 108.233 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.492 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.6 tt -160.73 161.2 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.232 171.515 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 21.5 p-10 -89.96 -52.36 5.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.454 1.096 . . . . 0.0 109.33 179.747 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 67.5 t -114.94 124.44 71.6 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.557 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 -175.158 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 46.5 t -70.55 119.5 72.93 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.379 1.05 . . . . 0.0 108.363 -176.25 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.492 ' HD3' HD13 ' A' ' 39' ' ' ILE . 57.9 Cg_endo -71.93 142.69 39.35 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.488 1.783 . . . . 0.0 110.911 179.628 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.89 158.41 34.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 -179.538 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.5 m-20 -73.67 144.0 46.01 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.154 . . . . 0.0 109.227 -172.928 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.9 p -110.28 176.79 4.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.419 1.074 . . . . 0.0 109.949 177.614 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.51 -29.35 59.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 109.308 -176.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.3 mt -93.88 -47.97 6.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.149 . . . . 0.0 109.386 -171.554 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.9 m -124.91 146.87 29.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.415 0 O-C-N 124.431 1.082 . . . . 0.0 109.23 -175.832 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.419 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -107.78 145.29 33.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.581 1.176 . . . . 0.0 109.327 178.736 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.8 m-85 -118.19 127.87 54.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 111.055 -178.92 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.5 t -124.44 130.84 73.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 109.356 174.017 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . 0.403 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 21.1 m -120.01 154.0 35.2 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.514 1.134 . . . . 0.0 108.349 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.0 p -150.4 143.87 25.09 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.518 1.136 . . . . 0.0 108.414 173.924 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 51.3 p-10 -101.03 32.67 3.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.3 -158.58 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 74.2 p -134.99 172.2 13.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.095 . . . . 0.0 110.459 175.266 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.445 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 52.7 m-20 -79.07 137.14 37.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.457 1.098 . . . . 0.0 109.311 -171.543 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 79.3 mtp180 51.89 33.72 12.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.435 1.084 . . . . 0.0 110.22 172.284 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.454 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 29.8 p -87.36 -27.23 22.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.12 . . . . 0.0 108.272 -177.67 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.1 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -179.368 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 98.1 mmm . . . . . 0 N--CA 1.452 -0.344 0 CA-C-O 120.43 0.157 . . . . 0.0 111.061 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 1.9 mp -79.75 -177.34 5.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 173.625 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.42 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 0.2 OUTLIER -129.0 121.62 28.33 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.466 1.104 . . . . 0.0 109.331 172.518 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.64 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 58.2 m -115.05 164.92 13.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 108.222 -178.734 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 89.9 m-20 -96.51 139.96 31.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 -169.334 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.7 mttt -70.93 179.43 2.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.575 1.172 . . . . 0.0 109.253 172.47 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 44.3 tp -51.73 -40.0 59.42 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 174.692 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.465 HG12 HG12 ' A' ' 9' ' ' ILE . 33.8 t -99.74 125.19 41.38 Favored Pre-proline 0 C--N 1.327 -0.402 0 O-C-N 124.429 1.08 . . . . 0.0 109.273 174.896 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.424 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 83.0 Cg_exo -64.18 -13.88 40.47 Favored 'Trans proline' 0 C--N 1.359 1.086 0 O-C-N 124.52 1.8 . . . . 0.0 110.928 -165.3 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.465 HG12 HG12 ' A' ' 7' ' ' VAL . 19.9 pt -81.12 -3.04 6.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.567 1.167 . . . . 0.0 109.28 -165.47 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -141.56 139.6 33.22 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.402 1.064 . . . . 0.0 109.272 -179.312 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.1 p90 -117.03 159.94 21.75 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.438 1.086 . . . . 0.0 111.084 -179.75 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.4 mttt -112.77 145.35 40.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.687 1.242 . . . . 0.0 109.257 172.628 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.1 m -79.72 130.71 35.58 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.454 1.096 . . . . 0.0 110.288 174.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.423 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 84.1 m -70.81 144.57 90.91 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 108.264 -174.221 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.437 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 94.9 Cg_endo -73.73 155.08 49.31 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.568 1.825 . . . . 0.0 110.878 176.911 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.07 132.16 52.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 110.288 178.178 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.11 -20.72 49.68 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.543 1.152 . . . . 0.0 110.987 178.748 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.438 ' CD ' ' N ' ' A' ' 18' ' ' LYS . 2.4 mptp? -95.48 149.88 20.92 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.527 0.78 . . . . 0.0 109.314 176.1 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.5 t-20 -135.91 -46.98 0.66 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.336 -171.606 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 57.6 mt -87.04 158.42 19.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.564 1.165 . . . . 0.0 109.343 -164.506 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 71.3 m -107.18 131.41 54.18 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.474 1.109 . . . . 0.0 108.351 173.547 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.423 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.3 p90 -121.92 151.94 40.19 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.537 1.148 . . . . 0.0 110.965 -176.621 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.9 ptpt -133.09 145.42 50.72 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.547 1.155 . . . . 0.0 109.361 170.187 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.4 mtm -115.63 137.2 52.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 0.0 110.934 -177.293 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.427 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 80.3 m-85 -112.68 167.46 10.46 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.574 1.171 . . . . 0.0 110.956 175.272 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.423 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.7 mtt -117.03 142.98 46.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 0.0 111.077 164.573 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.3 mmm -48.26 -27.49 2.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.564 1.165 . . . . 0.0 111.048 -173.826 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -61.09 -76.18 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 109.969 170.461 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.462 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 63.5 t0 -92.31 85.6 5.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.214 -174.769 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.461 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.39 -19.96 52.22 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.564 1.165 . . . . 0.0 109.267 175.548 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.2 m -72.39 -44.96 61.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 110.354 -172.339 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.462 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 39.1 mm -125.42 126.42 25.06 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 0.0 109.198 -174.935 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.9 Cg_endo -70.29 157.32 59.74 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.466 1.772 . . . . 0.0 110.992 178.461 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 28.7 m -114.32 -21.33 5.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.539 1.149 . . . . 0.0 109.251 -165.73 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 41.0 mtpt -145.55 142.52 29.24 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.49 1.119 . . . . 0.0 109.371 178.425 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -142.91 148.03 36.25 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.357 1.035 . . . . 0.0 110.303 177.148 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -174.58 -163.44 27.84 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.464 1.103 . . . . 0.0 110.898 -178.191 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.64 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 63.0 m -103.78 154.51 19.5 Favored 'General case' 0 C--N 1.324 -0.516 0 N-CA-C 108.29 -1.004 . . . . 0.0 108.29 -179.577 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.485 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.7 tt -160.06 161.08 1.56 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 171.389 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.2 p-10 -89.41 -51.45 5.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.553 1.158 . . . . 0.0 109.302 -177.805 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.2 t -115.26 126.58 72.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.525 1.14 . . . . 0.0 109.311 -177.41 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 44.3 t -70.24 119.39 71.71 Favored Pre-proline 0 C--N 1.323 -0.555 0 O-C-N 124.688 1.242 . . . . 0.0 108.304 -176.448 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.485 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.3 Cg_endo -72.14 142.13 37.44 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.439 1.757 . . . . 0.0 110.987 179.449 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.42 160.39 31.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.307 -179.919 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.1 m-20 -73.42 144.41 46.36 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.447 1.092 . . . . 0.0 109.363 -173.701 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 85.7 p -111.27 176.84 4.86 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.551 1.157 . . . . 0.0 109.931 177.913 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.55 -28.04 56.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.42 1.075 . . . . 0.0 109.253 -176.591 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.7 mt -94.81 -47.75 6.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.245 -171.822 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.1 m -125.18 147.25 29.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 0.0 109.299 -176.068 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.427 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -105.63 145.19 31.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 0.0 109.249 178.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.422 ' CD2' ' HG2' ' A' ' 43' ' ' PRO . 98.5 m-85 -116.95 128.16 54.93 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.568 1.168 . . . . 0.0 110.925 -177.871 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . 0.423 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.8 t -124.86 133.0 70.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.415 0 O-C-N 124.513 1.133 . . . . 0.0 109.354 172.632 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 19.5 m -122.62 158.51 29.83 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.557 1.161 . . . . 0.0 108.323 177.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.7 p -156.27 147.41 22.27 Favored 'General case' 0 C--N 1.323 -0.568 0 O-C-N 124.608 1.193 . . . . 0.0 108.283 175.064 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 48.6 p-10 -104.24 33.94 3.28 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.441 1.088 . . . . 0.0 109.236 -161.71 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 74.2 p -135.12 171.63 14.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.405 1.066 . . . . 0.0 110.321 175.376 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.42 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 63.2 m-20 -82.29 138.29 34.61 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.139 . . . . 0.0 109.257 -171.744 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.4 mtp180 53.48 35.02 19.61 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.421 1.076 . . . . 0.0 110.408 172.426 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 15.4 p -87.46 -30.17 20.86 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.454 1.096 . . . . 0.0 108.328 -177.723 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 50.7 p-10 . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.325 1.016 . . . . 0.0 109.346 -178.008 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 65.2 mtt . . . . . 0 N--CA 1.452 -0.355 0 CA-C-O 120.559 0.219 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 82.0 mt -84.89 -177.6 6.62 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.536 1.147 . . . . 0.0 109.29 -175.704 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.416 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 49.1 pttt -131.51 134.02 45.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.235 179.808 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.629 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 59.8 m -124.37 166.66 15.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 108.352 172.62 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 90.9 m-20 -95.74 140.81 30.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -169.563 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 99.3 mttt -71.95 179.25 3.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.347 172.665 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 37.6 tp -51.95 -40.01 60.14 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.504 1.127 . . . . 0.0 109.272 175.37 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.468 HG12 HG12 ' A' ' 9' ' ' ILE . 32.6 t -100.43 126.28 36.45 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 109.248 175.35 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.456 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 75.5 Cg_exo -64.8 -12.68 35.27 Favored 'Trans proline' 0 C--N 1.361 1.23 0 O-C-N 124.44 1.758 . . . . 0.0 110.996 -165.652 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.468 HG12 HG12 ' A' ' 7' ' ' VAL . 20.3 pt -81.83 -2.46 6.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.223 -166.441 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -143.24 139.91 30.44 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.452 1.095 . . . . 0.0 109.26 -178.882 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.5 p90 -118.5 159.88 22.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.59 1.181 . . . . 0.0 110.954 -179.575 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -111.26 146.71 36.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 109.225 173.554 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 84.8 m -79.59 129.88 34.87 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.472 1.107 . . . . 0.0 110.326 172.925 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.423 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 95.0 m -71.01 145.47 91.57 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.451 1.094 . . . . 0.0 108.368 -174.173 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.435 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 83.1 Cg_endo -72.99 155.8 52.61 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.391 1.732 . . . . 0.0 110.982 173.513 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.68 134.35 56.12 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.463 1.102 . . . . 0.0 110.196 178.808 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.54 -20.01 52.41 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.403 1.064 . . . . 0.0 111.079 177.333 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.496 ' CD ' ' N ' ' A' ' 18' ' ' LYS . 1.7 mptp? -94.5 152.41 18.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 0.789 . . . . 0.0 109.25 177.135 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.0 t-20 -153.52 -27.8 0.14 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 109.266 -165.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 26.9 mt -93.22 155.05 17.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 109.362 -179.643 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 71.4 m -109.89 134.01 52.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.381 1.051 . . . . 0.0 108.314 170.27 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.405 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 19.2 p90 -121.06 151.86 39.32 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.349 1.031 . . . . 0.0 110.974 -176.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.2 ptpt -132.63 147.0 52.33 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.51 1.131 . . . . 0.0 109.284 170.282 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 79.4 mtp -113.83 138.22 50.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 111.005 -176.266 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.429 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 93.4 m-85 -115.98 166.37 12.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.392 1.058 . . . . 0.0 111.011 174.688 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.404 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -116.99 142.5 46.87 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.136 . . . . 0.0 111.028 165.126 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -47.34 -30.29 3.1 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.479 1.112 . . . . 0.0 111.055 -173.301 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -64.95 -66.97 0.47 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.548 1.155 . . . . 0.0 110.052 173.424 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.419 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 62.7 t0 -95.26 83.5 3.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.153 . . . . 0.0 109.309 -175.319 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.484 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.86 -19.19 52.6 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.496 1.122 . . . . 0.0 109.291 175.274 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.1 m -73.11 -45.51 56.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.411 -171.793 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.419 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 39.2 mm -125.47 125.15 25.1 Favored Pre-proline 0 C--N 1.323 -0.547 0 O-C-N 124.601 1.188 . . . . 0.0 109.317 -174.542 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.5 Cg_endo -71.89 158.45 52.78 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.445 1.761 . . . . 0.0 110.96 178.529 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 33.1 m -116.45 -20.05 5.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 -164.673 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 42.8 mtpt -144.96 142.95 30.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 178.567 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.22 146.95 33.0 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.382 1.052 . . . . 0.0 110.349 177.437 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -174.48 -164.71 29.82 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.553 1.158 . . . . 0.0 111.001 -179.401 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.629 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 72.5 m -101.46 154.46 18.8 Favored 'General case' 0 C--N 1.323 -0.571 0 N-CA-C 108.269 -1.012 . . . . 0.0 108.269 179.208 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.496 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -160.05 160.89 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.124 . . . . 0.0 109.325 170.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.8 p-10 -90.11 -51.48 5.44 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.421 1.076 . . . . 0.0 109.22 -178.801 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.2 t -115.19 126.0 72.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.523 1.139 . . . . 0.0 109.359 -176.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 45.4 t -70.19 121.23 82.46 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.472 1.107 . . . . 0.0 108.316 -176.041 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.496 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.7 Cg_endo -72.95 142.02 34.17 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.546 1.814 . . . . 0.0 111.0 -179.356 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.51 157.34 36.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 109.348 -179.388 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.2 m-20 -73.75 143.77 45.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.258 -173.221 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.3 p -109.63 176.76 4.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.942 178.822 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.05 -26.44 56.56 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 -176.582 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.9 mt -95.82 -48.86 5.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 109.347 -172.42 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.6 m -124.58 146.85 29.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 109.254 -175.152 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.429 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -106.23 145.47 31.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 178.466 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 99.1 m-85 -116.86 128.08 54.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 0.0 111.016 -178.162 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . 0.405 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 59.4 t -124.4 130.52 73.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.342 1.026 . . . . 0.0 109.272 173.763 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 20.4 m -120.25 156.8 30.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 108.328 178.84 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.2 p -153.99 146.08 23.68 Favored 'General case' 0 C--N 1.327 -0.395 0 O-C-N 124.501 1.126 . . . . 0.0 108.294 175.509 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.4 p-10 -102.46 33.11 3.27 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.457 1.098 . . . . 0.0 109.248 -158.5 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.418 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 66.4 p -136.23 172.39 13.08 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.627 1.204 . . . . 0.0 110.4 176.112 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.416 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 53.0 m-20 -81.19 140.0 35.21 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.388 1.055 . . . . 0.0 109.306 -172.199 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 76.3 mtp180 51.68 34.83 13.58 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 172.622 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.418 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 24.4 p -87.52 -30.08 20.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 108.416 -177.071 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.2 p-10 . . . . . 0 C--N 1.326 -0.425 0 O-C-N 124.537 1.148 . . . . 0.0 109.273 -177.78 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 96.2 mtp . . . . . 0 N--CA 1.452 -0.366 0 CA-C-O 120.478 0.18 . . . . 0.0 111.015 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . 0.449 HD12 ' HA ' ' A' ' 19' ' ' ASN . 70.3 mt -70.01 -179.72 2.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.125 . . . . 0.0 109.288 -163.721 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.403 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 52.9 pttt -128.56 129.92 46.65 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 179.909 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.572 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 70.1 m -123.02 166.11 15.65 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.436 1.085 . . . . 0.0 108.336 173.366 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.3 m-20 -98.4 142.54 29.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 -173.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 31.0 mmmt -90.15 -178.48 5.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.257 176.172 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 49.3 tp -49.75 -40.66 41.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.584 1.178 . . . . 0.0 109.278 178.1 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 84.6 t -74.29 119.38 76.16 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 0.0 109.19 172.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.6 Cg_endo -79.48 -3.87 13.25 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.544 1.812 . . . . 0.0 111.064 -167.062 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -113.36 21.37 6.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.44 1.087 . . . . 0.0 109.397 179.83 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -142.07 129.43 21.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.155 . . . . 0.0 109.224 179.136 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -117.61 154.23 31.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 110.952 173.231 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 93.5 mttt -122.85 153.4 39.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.532 1.145 . . . . 0.0 109.269 175.473 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 65.1 m -75.61 135.79 40.5 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.127 . . . . 0.0 110.411 -178.661 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.479 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 91.9 m -71.01 145.86 92.08 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.404 1.065 . . . . 0.0 108.235 -176.89 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.458 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 95.6 Cg_endo -70.35 157.05 60.41 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.484 1.781 . . . . 0.0 111.011 173.248 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.1 tt0 -57.61 132.28 52.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.275 -178.245 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.25 -19.06 56.26 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.407 1.067 . . . . 0.0 110.919 175.612 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.518 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 11.0 mptt -90.32 152.99 20.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.456 0.739 . . . . 0.0 109.276 176.554 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . 0.449 ' HA ' HD12 ' A' ' 1' ' ' LEU . 18.9 t-20 -152.34 -31.12 0.15 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.469 1.106 . . . . 0.0 109.276 -167.618 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 31.6 mt -91.46 154.64 19.0 Favored 'General case' 0 C--N 1.327 -0.394 0 O-C-N 124.384 1.053 . . . . 0.0 109.334 -177.374 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.425 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 78.2 m -109.52 132.19 54.37 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.426 1.079 . . . . 0.0 108.409 172.442 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.451 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 14.9 p90 -121.8 151.79 40.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.42 1.075 . . . . 0.0 111.045 -176.816 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.8 ptpt -133.61 147.29 51.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 109.189 171.226 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 85.0 mtp -111.64 138.68 47.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.586 1.179 . . . . 0.0 110.898 -175.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.413 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 90.9 m-85 -115.44 166.62 11.69 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.529 1.143 . . . . 0.0 111.073 174.696 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.1 mtt -117.53 141.54 48.24 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.483 1.115 . . . . 0.0 110.988 164.008 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.9 mmm -47.67 -31.71 4.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 110.969 -172.035 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -65.18 -67.55 0.43 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.516 1.135 . . . . 0.0 110.062 173.259 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.413 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 60.8 t0 -92.21 82.07 5.0 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 -174.559 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.494 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.69 -18.55 54.18 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.49 1.119 . . . . 0.0 109.243 175.382 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 92.3 m -72.82 -45.76 56.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.39 -172.159 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.413 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 38.0 mm -125.54 124.93 25.05 Favored Pre-proline 0 C--N 1.326 -0.415 0 O-C-N 124.386 1.053 . . . . 0.0 109.221 -174.516 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 70.6 Cg_endo -72.46 159.37 49.33 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.496 1.787 . . . . 0.0 110.971 178.764 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 28.0 m -115.03 -21.31 5.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.583 1.177 . . . . 0.0 109.253 -162.814 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.3 mtpt -147.96 145.95 28.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.403 1.064 . . . . 0.0 109.294 176.143 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -143.64 145.25 32.33 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.551 1.157 . . . . 0.0 110.266 177.767 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.93 -164.12 27.81 Favored Glycine 0 CA--C 1.531 1.077 0 O-C-N 124.477 1.111 . . . . 0.0 110.991 -177.315 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.572 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.7 m -103.68 155.16 18.79 Favored 'General case' 0 C--N 1.324 -0.519 0 N-CA-C 108.307 -0.998 . . . . 0.0 108.307 -179.712 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.498 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.7 tt -159.76 161.56 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 168.364 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.9 p-10 -89.71 -48.88 6.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.341 1.026 . . . . 0.0 109.319 -179.407 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.8 t -114.82 127.28 72.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 109.267 -178.616 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.7 t -69.89 122.69 86.8 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.56 1.162 . . . . 0.0 108.309 -176.014 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.498 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.3 Cg_endo -72.35 140.89 34.38 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.508 1.794 . . . . 0.0 110.962 -178.644 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.59 156.71 38.5 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.544 1.153 . . . . 0.0 109.293 -179.205 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.5 m-20 -73.65 143.4 46.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.426 1.079 . . . . 0.0 109.298 -173.567 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.6 p -109.1 176.84 4.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 110.012 177.336 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.22 -25.64 55.27 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.494 1.121 . . . . 0.0 109.291 -176.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -96.26 -49.28 5.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.595 1.184 . . . . 0.0 109.296 -172.193 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.0 m -124.25 146.0 30.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.135 . . . . 0.0 109.334 -175.324 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.413 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -104.85 145.67 30.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 178.613 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.6 m-85 -116.96 127.46 54.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.118 . . . . 0.0 110.946 -177.925 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . 0.451 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.6 t -123.47 131.94 72.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 109.287 174.303 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 20.6 m -121.79 159.54 26.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 108.283 178.402 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.5 p -156.61 148.41 22.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.566 1.167 . . . . 0.0 108.265 174.625 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.4 p-10 -103.95 33.7 3.33 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 -158.747 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.406 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 61.1 p -136.37 171.42 14.51 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.104 . . . . 0.0 110.37 175.014 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.403 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 48.7 m-20 -80.14 140.0 36.58 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.539 1.149 . . . . 0.0 109.366 -172.615 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.4 mtp180 52.0 35.26 15.63 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.543 1.152 . . . . 0.0 110.307 172.257 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.425 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 24.2 p -87.43 -30.24 20.85 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.463 1.102 . . . . 0.0 108.23 -176.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.9 p-10 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.136 . . . . 0.0 109.341 -179.365 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 96.3 mtp . . . . . 0 N--CA 1.452 -0.36 0 CA-C-O 120.583 0.23 . . . . 0.0 111.014 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . 0.431 HD12 ' O ' ' A' ' 19' ' ' ASN . 22.4 mt -70.3 -178.21 1.64 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.393 1.058 . . . . 0.0 109.268 -169.065 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 58.3 pttt -117.72 128.71 55.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.526 1.141 . . . . 0.0 109.304 173.817 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.634 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 55.7 m -120.57 165.81 14.5 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.498 1.124 . . . . 0.0 108.397 178.425 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.9 m-20 -96.85 143.67 27.54 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.456 1.098 . . . . 0.0 109.3 -172.657 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 59.7 mtpt -77.95 178.01 7.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 109.245 172.359 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 54.7 tp -51.16 -37.48 46.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.438 1.086 . . . . 0.0 109.379 167.388 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 92.1 t -78.8 119.25 76.59 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.609 1.193 . . . . 0.0 109.26 171.135 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 49.4 Cg_endo -80.56 -3.99 12.73 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.411 1.743 . . . . 0.0 111.035 -165.495 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.9 pt -112.05 20.57 6.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.413 1.071 . . . . 0.0 109.356 -179.725 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -143.28 132.62 23.34 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.524 1.14 . . . . 0.0 109.285 176.727 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 54.5 p90 -116.41 157.92 24.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.977 -179.697 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 56.9 mtpt -118.18 149.88 40.34 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.483 1.114 . . . . 0.0 109.36 170.75 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.8 m -79.89 132.55 36.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.577 1.173 . . . . 0.0 110.428 171.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.458 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 98.9 m -70.45 148.68 95.51 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 0.0 108.283 -177.677 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.431 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 72.2 Cg_endo -73.6 157.75 48.24 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.373 1.722 . . . . 0.0 111.006 179.339 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -56.87 132.98 54.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.429 1.08 . . . . 0.0 110.263 179.374 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 93.45 -19.12 54.51 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.488 1.117 . . . . 0.0 110.999 179.619 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.431 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 3.2 mptp? -98.03 150.76 21.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 0.769 . . . . 0.0 109.36 176.386 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . 0.431 ' O ' HD12 ' A' ' 1' ' ' LEU . 19.7 t-20 -136.16 -50.49 0.69 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.578 1.174 . . . . 0.0 109.325 -173.651 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 41.6 mt -83.88 157.94 21.8 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.504 1.128 . . . . 0.0 109.263 -159.925 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 77.0 m -107.51 129.52 54.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.439 1.087 . . . . 0.0 108.279 178.066 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.444 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 15.9 p90 -122.15 153.62 38.5 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.542 1.151 . . . . 0.0 111.027 -177.859 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 18.4 ptpt -132.55 149.18 52.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.323 172.19 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 87.9 mtp -113.69 138.56 50.05 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.573 1.171 . . . . 0.0 111.007 -177.164 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.466 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 92.2 m-85 -116.28 168.27 10.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 110.874 173.425 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.412 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -118.36 141.32 48.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.576 1.173 . . . . 0.0 110.985 166.061 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.2 mmm -47.8 -31.38 4.86 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.561 1.163 . . . . 0.0 110.98 -171.912 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.1 t -64.5 -67.02 0.47 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.126 . . . . 0.0 109.967 172.102 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.417 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 61.0 t0 -93.57 81.93 4.36 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.557 1.16 . . . . 0.0 109.275 -175.615 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.467 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.21 -18.42 55.47 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 173.318 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.5 m -72.0 -45.02 62.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.433 -171.802 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.417 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 36.6 mm -127.3 125.65 24.03 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.119 . . . . 0.0 109.36 -174.782 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 71.2 Cg_endo -70.62 157.6 58.24 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.393 1.733 . . . . 0.0 111.082 177.361 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 33.6 m -116.32 -20.87 5.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.222 -164.667 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 34.8 mtpt -144.35 145.67 32.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.552 1.157 . . . . 0.0 109.374 177.82 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -145.19 142.07 29.25 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.518 1.136 . . . . 0.0 110.271 177.639 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -171.37 -164.16 26.57 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.366 1.041 . . . . 0.0 111.014 -175.171 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.634 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 62.4 m -107.45 154.93 20.62 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 108.238 -1.023 . . . . 0.0 108.238 -177.459 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.511 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.2 tt -160.03 163.16 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 167.578 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.2 p-10 -88.15 -49.25 7.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.163 . . . . 0.0 109.313 -178.67 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.3 t -115.86 129.57 72.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 0.0 109.267 -179.773 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 51.0 t -69.22 121.62 82.57 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.088 . . . . 0.0 108.263 -174.465 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.511 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.3 Cg_endo -68.9 138.52 40.83 Favored 'Trans proline' 0 C--N 1.362 1.256 0 O-C-N 124.501 1.79 . . . . 0.0 111.08 -179.931 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.25 157.32 37.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 0.0 109.138 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.9 m-20 -71.95 142.77 49.42 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.511 1.132 . . . . 0.0 109.252 -173.554 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 89.7 p -109.13 174.36 5.9 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.563 1.165 . . . . 0.0 110.034 177.919 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.02 -25.33 58.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.613 1.195 . . . . 0.0 109.27 -175.93 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -97.19 -48.74 5.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.443 1.089 . . . . 0.0 109.273 -172.601 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.2 m -124.6 146.16 30.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 109.203 -175.302 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.466 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.8 tttt -103.7 146.38 28.68 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.581 1.176 . . . . 0.0 109.324 179.155 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.5 m-85 -118.49 126.09 51.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.139 . . . . 0.0 110.993 -178.474 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . 0.444 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 58.4 t -122.52 134.42 65.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.512 1.133 . . . . 0.0 109.251 172.466 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 25.3 m -122.03 161.19 23.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 108.266 178.237 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.2 p -158.19 148.4 20.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.472 1.107 . . . . 0.0 108.312 176.874 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.2 p-10 -105.51 33.79 3.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 0.0 109.266 -159.397 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.404 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 60.4 p -137.69 172.32 13.13 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.614 1.196 . . . . 0.0 110.37 176.062 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 62.8 m-20 -80.88 138.92 36.17 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.407 1.067 . . . . 0.0 109.219 -172.062 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.8 mtp180 52.32 34.7 15.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 110.281 172.564 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.404 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 19.6 p -85.93 -31.53 22.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 108.317 -177.405 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.9 p-10 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.633 1.208 . . . . 0.0 109.24 -178.988 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 96.6 mmm . . . . . 0 N--CA 1.451 -0.385 0 CA-C-O 120.463 0.173 . . . . 0.0 111.053 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . 0.409 HD12 ' O ' ' A' ' 19' ' ' ASN . 96.7 mt -77.33 -178.06 4.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.322 179.277 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.446 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 51.3 pttt -131.14 134.68 46.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.55 1.156 . . . . 0.0 109.268 -179.68 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.632 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 70.1 m -125.74 166.94 15.88 Favored 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.56 1.163 . . . . 0.0 108.229 174.154 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -96.16 143.65 27.08 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.522 1.139 . . . . 0.0 109.346 -170.315 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 58.5 mtpt -79.95 179.52 7.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.399 1.062 . . . . 0.0 109.364 172.706 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 54.1 tp -53.56 -39.31 64.66 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 169.587 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 86.7 t -76.74 120.35 81.29 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.415 1.072 . . . . 0.0 109.273 170.348 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.9 Cg_endo -80.31 -3.85 12.8 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.415 1.745 . . . . 0.0 111.024 -166.567 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.9 pt -112.04 20.92 6.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 109.349 179.631 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.45 132.3 21.36 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.635 1.21 . . . . 0.0 109.263 177.236 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.7 p90 -118.65 159.14 24.16 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.435 1.085 . . . . 0.0 110.976 -179.11 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.2 mttt -115.63 149.71 37.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.536 1.147 . . . . 0.0 109.305 171.844 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 90.1 m -77.44 133.29 38.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.576 1.172 . . . . 0.0 110.44 173.043 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 86.0 m -70.95 149.82 94.95 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 108.305 -174.746 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.449 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 89.1 Cg_endo -72.86 155.48 53.42 Favored 'Trans proline' 0 C--N 1.362 1.271 0 O-C-N 124.474 1.776 . . . . 0.0 111.063 172.764 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.98 132.7 54.23 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.579 1.174 . . . . 0.0 110.296 179.436 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.67 -20.09 52.0 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.509 1.131 . . . . 0.0 111.081 176.27 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.449 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 12.2 mptt -91.08 149.47 21.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.43 0.723 . . . . 0.0 109.22 177.926 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . 0.409 ' O ' HD12 ' A' ' 1' ' ' LEU . 19.0 t-20 -136.79 -47.64 0.61 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.599 1.187 . . . . 0.0 109.34 -170.653 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 57.3 mt -85.63 156.65 20.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.212 -167.348 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 77.9 m -108.34 131.61 54.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 108.375 174.84 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.415 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.5 p90 -121.25 150.46 41.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 111.04 -175.631 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.403 ' HD3' ' HG3' ' A' ' 33' ' ' PRO . 17.3 ptpt -133.53 141.67 47.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.564 1.165 . . . . 0.0 109.208 171.892 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.3 mtm -111.55 137.85 48.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 111.001 -176.718 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.432 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 76.0 m-85 -113.68 168.49 9.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.556 1.16 . . . . 0.0 110.899 174.77 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.418 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.9 mtt -117.28 142.73 46.7 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.444 1.09 . . . . 0.0 110.935 164.831 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.5 mmm -46.88 -29.55 2.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 111.031 -173.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -60.93 -75.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.026 171.075 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.479 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 63.0 t0 -91.11 84.99 5.77 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.414 1.071 . . . . 0.0 109.269 -174.755 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.472 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.49 -19.81 52.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.516 1.135 . . . . 0.0 109.244 174.997 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.4 m -72.0 -45.09 62.24 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -172.253 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.479 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 38.6 mm -125.41 126.01 25.09 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.594 1.184 . . . . 0.0 109.325 -174.744 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . 0.403 ' HG3' ' HD3' ' A' ' 23' ' ' LYS . 63.9 Cg_endo -70.71 157.37 58.72 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.573 1.828 . . . . 0.0 111.022 178.454 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.9 m -113.83 -22.25 4.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 -165.265 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.7 mtpt -145.74 144.56 30.41 Favored 'General case' 0 C--N 1.323 -0.573 0 O-C-N 124.461 1.1 . . . . 0.0 109.334 178.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.96 145.41 31.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 0.0 110.342 179.189 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.58 -164.51 28.16 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.444 1.09 . . . . 0.0 110.967 -177.914 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.632 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 57.9 m -102.45 154.65 18.88 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.382 -0.969 . . . . 0.0 108.382 -179.57 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.493 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -159.96 161.36 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 169.567 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.4 p-10 -89.92 -49.58 6.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.212 -178.054 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.3 t -115.2 126.98 72.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.252 -177.92 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.7 t -70.05 120.31 77.22 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.135 . . . . 0.0 108.278 -176.405 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.493 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.2 Cg_endo -72.16 141.92 36.96 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.545 1.813 . . . . 0.0 110.951 -179.937 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.78 160.12 32.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.358 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.5 m-20 -73.73 144.82 45.56 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.53 1.144 . . . . 0.0 109.239 -173.943 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.3 p -111.03 177.04 4.79 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.475 1.11 . . . . 0.0 109.914 177.035 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.51 -28.07 56.26 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.456 1.097 . . . . 0.0 109.312 -176.524 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.9 mt -95.46 -47.35 6.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 109.323 -171.645 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.5 m -124.82 146.99 29.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 0.0 109.275 -176.151 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.432 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -105.49 144.86 31.66 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.59 1.181 . . . . 0.0 109.254 179.432 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.406 ' CD2' ' HG2' ' A' ' 43' ' ' PRO . 98.0 m-85 -116.74 127.37 54.31 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.472 1.108 . . . . 0.0 110.999 -178.095 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . 0.415 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.0 t -124.96 132.27 71.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 173.403 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 19.1 m -121.27 158.31 28.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 108.347 178.206 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.9 p -154.58 147.52 24.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.438 1.086 . . . . 0.0 108.31 175.208 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.9 p-10 -104.8 33.03 3.78 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.39 1.056 . . . . 0.0 109.271 -159.193 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.43 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 62.8 p -135.34 170.91 15.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.583 1.177 . . . . 0.0 110.313 174.692 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.446 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 49.6 m-20 -80.2 139.64 36.65 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -171.573 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 73.3 mtp180 51.73 35.07 14.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 110.231 173.402 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.43 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 22.9 p -86.09 -30.02 22.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.552 1.157 . . . . 0.0 108.316 -176.829 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.5 p-10 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.567 1.167 . . . . 0.0 109.358 -177.558 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 4.4 mpp? . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.515 0.198 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . 0.408 ' HA ' HD23 ' A' ' 1' ' ' LEU . 0.1 OUTLIER -66.58 176.62 1.84 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 -174.807 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.419 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 0.4 OUTLIER -129.94 121.55 26.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.562 1.164 . . . . 0.0 109.265 176.546 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.613 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 60.1 m -118.92 165.02 14.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 0.0 108.192 179.841 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 92.2 m-20 -96.55 141.26 30.03 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.608 1.192 . . . . 0.0 109.349 -174.574 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.9 mmmt -87.82 -178.64 6.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.265 175.788 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 48.0 tp -49.31 -39.54 31.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.323 177.943 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 89.1 t -74.93 118.57 71.45 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 171.729 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.8 Cg_endo -79.53 -3.92 13.25 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.534 1.807 . . . . 0.0 110.984 -167.062 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.1 pt -112.95 21.32 6.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.533 1.146 . . . . 0.0 109.368 -179.902 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -142.31 130.01 21.56 Favored 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.451 1.094 . . . . 0.0 109.29 178.829 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.2 p90 -117.01 153.55 32.48 Favored 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.514 1.134 . . . . 0.0 110.927 174.304 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.6 mttt -124.1 149.82 45.74 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.564 1.165 . . . . 0.0 109.204 173.533 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 63.0 m -72.75 139.36 47.07 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.56 1.163 . . . . 0.0 110.441 178.624 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 86.4 m -70.44 152.84 95.39 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.544 1.153 . . . . 0.0 108.293 -177.065 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.453 ' HD2' ' HB2' ' A' ' 38' ' ' CYS . 85.2 Cg_endo -72.35 156.55 54.59 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.458 1.767 . . . . 0.0 110.987 173.541 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.12 129.99 44.18 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.664 1.227 . . . . 0.0 110.294 -177.517 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.55 -15.89 61.99 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 175.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.451 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 2.6 mptp? -95.81 149.01 21.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 109.258 177.43 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -136.33 -45.88 0.62 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.544 1.153 . . . . 0.0 109.321 -169.866 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 48.1 mt -86.65 158.5 19.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 0.0 109.313 -165.397 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 75.4 m -109.01 129.75 55.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.586 1.179 . . . . 0.0 108.331 177.412 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.3 p90 -123.16 152.26 41.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 111.07 -178.208 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.5 ptpt -132.41 148.53 52.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.403 1.064 . . . . 0.0 109.33 171.548 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 87.5 mtp -111.63 137.63 49.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 111.016 -175.602 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 91.3 m-85 -115.34 166.41 11.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.619 1.2 . . . . 0.0 110.963 174.227 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.0 mtt -117.62 141.14 48.72 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.398 1.061 . . . . 0.0 110.968 164.763 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -47.25 -31.61 3.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 0.0 110.956 -172.605 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -65.1 -67.41 0.44 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.562 1.164 . . . . 0.0 110.044 173.061 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.441 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 61.2 t0 -92.85 82.27 4.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 109.315 -174.648 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.498 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.74 -18.67 53.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.414 1.071 . . . . 0.0 109.394 175.252 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.7 m -73.06 -45.62 56.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 110.38 -172.457 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.441 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 38.3 mm -125.66 125.17 24.97 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.554 1.159 . . . . 0.0 109.238 -174.428 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.4 Cg_endo -71.98 159.08 51.21 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.403 1.739 . . . . 0.0 111.074 178.751 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 29.3 m -115.08 -21.21 5.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 109.256 -163.457 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.4 mtpt -149.05 147.19 28.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 176.095 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.68 145.08 31.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.38 1.05 . . . . 0.0 110.328 178.102 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.04 -164.83 28.26 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.504 1.128 . . . . 0.0 111.035 -176.54 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.613 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 19.0 m -107.46 155.27 20.23 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.296 -1.002 . . . . 0.0 108.296 -179.32 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.487 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.9 tt -159.98 161.45 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.462 1.101 . . . . 0.0 109.305 171.41 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.8 p-10 -89.07 -48.65 7.26 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.477 1.111 . . . . 0.0 109.31 -178.013 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.6 t -114.65 128.8 71.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 109.25 -178.806 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.0 t -69.56 121.99 84.19 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.461 1.1 . . . . 0.0 108.318 -173.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.487 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.0 Cg_endo -70.54 137.85 34.08 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.501 1.79 . . . . 0.0 110.971 -178.771 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.06 156.11 39.64 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.579 1.174 . . . . 0.0 109.232 -179.046 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.4 m-20 -73.42 142.46 46.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.457 1.098 . . . . 0.0 109.324 -174.105 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 97.1 p -110.12 176.7 4.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 110.043 178.577 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.12 -25.77 55.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.434 1.084 . . . . 0.0 109.261 -176.882 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.4 mt -96.58 -49.25 5.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 1.081 . . . . 0.0 109.227 -172.448 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.9 m -123.93 146.23 29.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.407 1.067 . . . . 0.0 109.294 -175.396 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.6 tttt -106.22 145.98 30.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.567 1.167 . . . . 0.0 109.348 178.798 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.7 m-85 -117.34 127.1 53.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 111.058 -178.507 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.9 t -123.59 129.02 74.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 109.294 174.852 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 19.1 m -120.59 159.95 24.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.591 1.182 . . . . 0.0 108.285 -178.435 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.2 p -157.41 149.04 22.08 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.541 1.151 . . . . 0.0 108.292 176.658 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.0 p-10 -104.86 32.88 3.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.297 -160.222 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.412 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 68.7 p -135.21 171.85 13.84 Favored 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.645 1.215 . . . . 0.0 110.41 175.164 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.419 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 48.9 m-20 -81.45 139.93 34.93 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.574 1.171 . . . . 0.0 109.236 -172.948 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.0 mtp180 52.34 35.13 16.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.586 1.179 . . . . 0.0 110.282 172.48 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.412 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 21.1 p -87.26 -30.09 21.17 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.56 1.163 . . . . 0.0 108.386 -178.174 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.3 p-10 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.258 -179.24 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 65.6 ttp . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.577 0.227 . . . . 0.0 111.03 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 85.2 mt -67.08 -179.2 0.9 Allowed 'General case' 0 C--N 1.328 -0.354 0 O-C-N 124.441 1.088 . . . . 0.0 109.296 -173.035 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.458 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 51.9 pttt -124.14 127.0 47.13 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.424 1.077 . . . . 0.0 109.285 -178.359 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.607 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 67.0 m -121.91 165.26 16.21 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.516 1.135 . . . . 0.0 108.282 174.163 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 92.6 m-20 -97.26 140.27 31.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -175.387 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 31.0 mmmt -88.8 -178.77 5.84 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.41 1.068 . . . . 0.0 109.252 176.072 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 50.7 tp -49.12 -40.4 32.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.586 1.179 . . . . 0.0 109.294 177.077 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 96.5 t -74.63 118.44 70.1 Favored Pre-proline 0 C--N 1.326 -0.431 0 O-C-N 124.5 1.125 . . . . 0.0 109.291 172.53 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 56.3 Cg_endo -79.69 -3.36 12.83 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.458 1.767 . . . . 0.0 110.974 -167.345 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.1 pt -113.77 21.88 5.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.101 . . . . 0.0 109.387 179.486 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -142.17 130.04 21.76 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 1.11 . . . . 0.0 109.322 178.845 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.9 p90 -118.77 153.78 33.87 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.621 1.201 . . . . 0.0 110.966 173.712 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 94.3 mttt -124.07 154.68 39.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.078 . . . . 0.0 109.254 176.77 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.3 m -77.4 133.06 38.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 110.454 -179.407 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.437 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 97.1 m -71.17 146.9 93.01 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.586 1.179 . . . . 0.0 108.399 -177.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.447 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 71.8 Cg_endo -68.96 156.37 65.58 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.457 1.767 . . . . 0.0 110.96 173.29 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.5 134.13 55.82 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.11 . . . . 0.0 110.326 179.612 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.92 -19.45 54.51 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.506 1.129 . . . . 0.0 111.063 177.82 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.497 ' CD ' ' N ' ' A' ' 18' ' ' LYS . 1.8 mptp? -93.82 151.93 19.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 0.772 . . . . 0.0 109.301 176.714 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 18.7 t-20 -154.05 -28.52 0.12 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.353 1.033 . . . . 0.0 109.279 -167.097 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 24.1 mt -92.48 154.93 18.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.337 -179.486 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.499 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 82.4 m -110.56 133.91 52.87 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 108.276 172.69 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.41 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 14.5 p90 -121.48 151.58 40.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.444 1.09 . . . . 0.0 111.027 -176.38 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.6 ptpt -132.8 148.42 52.31 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.523 1.139 . . . . 0.0 109.33 169.441 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 78.9 mtp -115.07 138.1 51.26 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.482 1.113 . . . . 0.0 111.025 -176.266 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.418 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 93.9 m-85 -115.95 166.3 12.13 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.501 1.126 . . . . 0.0 110.959 174.398 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 66.8 mtt -115.17 142.96 45.96 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.131 . . . . 0.0 111.026 164.513 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.9 mmm -47.75 -30.71 4.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.083 . . . . 0.0 111.032 -173.405 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -64.96 -67.29 0.45 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.512 1.133 . . . . 0.0 109.953 173.119 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.421 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 61.6 t0 -93.79 82.67 4.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.087 . . . . 0.0 109.26 -174.532 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.487 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.85 -18.75 53.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 109.257 175.385 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.3 m -73.47 -45.69 52.62 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.146 . . . . 0.0 110.348 -172.075 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.421 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 38.6 mm -125.63 125.16 24.99 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -174.792 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.0 Cg_endo -72.05 158.78 51.66 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.518 1.799 . . . . 0.0 110.954 178.697 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 30.9 m -115.24 -19.8 6.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.443 1.089 . . . . 0.0 109.33 -163.808 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 32.7 mtpt -148.01 144.31 27.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.593 1.183 . . . . 0.0 109.323 175.757 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -142.9 147.54 35.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.3 176.603 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -174.7 -162.66 26.61 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.471 1.107 . . . . 0.0 110.978 -177.418 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.607 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 39.1 m -102.96 155.3 18.45 Favored 'General case' 0 C--N 1.326 -0.432 0 N-CA-C 108.229 -1.026 . . . . 0.0 108.229 -179.284 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.504 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.7 tt -160.02 161.69 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.501 1.126 . . . . 0.0 109.254 168.839 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.8 p-10 -89.98 -50.53 5.97 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.441 1.088 . . . . 0.0 109.315 -179.277 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.3 t -115.39 126.75 73.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.271 -177.787 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.8 t -70.2 121.44 83.13 Favored Pre-proline 0 C--N 1.323 -0.556 0 O-C-N 124.49 1.119 . . . . 0.0 108.317 -176.363 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.504 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.4 Cg_endo -73.7 142.11 31.79 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.495 1.787 . . . . 0.0 110.994 -178.784 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.79 157.6 36.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.138 . . . . 0.0 109.322 -179.458 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.6 m-20 -73.6 143.7 46.28 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.588 1.18 . . . . 0.0 109.213 -173.267 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 93.5 p -109.24 176.8 4.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.973 178.559 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.22 -26.22 55.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.163 . . . . 0.0 109.221 -176.472 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -96.18 -48.85 5.47 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 0.0 109.333 -172.308 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.4 m -124.63 146.49 30.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 109.31 -175.298 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.418 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -105.14 145.22 30.86 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 109.336 178.486 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.8 m-85 -116.54 128.43 55.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.433 1.083 . . . . 0.0 110.976 -178.07 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . 0.41 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.9 t -124.82 131.39 72.69 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.407 0 O-C-N 124.427 1.079 . . . . 0.0 109.316 173.738 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 16.6 m -121.17 157.8 29.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.395 1.059 . . . . 0.0 108.28 178.23 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.0 p -153.77 146.27 24.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.127 . . . . 0.0 108.225 173.42 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.1 p-10 -102.79 33.08 3.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 109.281 -159.355 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 76.4 p -134.98 171.32 14.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.403 174.15 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.458 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 48.4 m-20 -78.67 136.56 37.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.404 1.065 . . . . 0.0 109.279 -171.088 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 81.4 mtp180 51.94 33.97 12.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.264 172.882 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.499 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 30.0 p -86.06 -26.34 25.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.443 1.089 . . . . 0.0 108.42 -178.179 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 50.3 p-10 . . . . . 0 C--N 1.326 -0.425 0 O-C-N 124.574 1.171 . . . . 0.0 109.411 177.316 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 94.7 mmm . . . . . 0 N--CA 1.452 -0.371 0 CA-C-O 120.509 0.195 . . . . 0.0 110.979 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . 0.405 HD12 ' O ' ' A' ' 19' ' ' ASN . 96.0 mt -75.31 -177.62 3.6 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.515 1.134 . . . . 0.0 109.277 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.436 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 53.2 pttt -131.11 133.91 46.08 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.456 1.097 . . . . 0.0 109.394 -179.048 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.606 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 68.6 m -125.05 167.25 15.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.128 . . . . 0.0 108.248 174.799 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 90.3 m-20 -95.53 142.61 27.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.432 1.083 . . . . 0.0 109.327 -171.363 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 61.6 mtpt -78.74 178.99 7.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 109.209 172.243 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 56.6 tp -52.12 -39.88 60.5 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.614 1.196 . . . . 0.0 109.362 169.39 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 84.1 t -78.02 121.13 83.59 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 109.283 171.27 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.6 Cg_endo -80.05 -5.08 13.6 Favored 'Trans proline' 0 C--N 1.359 1.109 0 O-C-N 124.516 1.798 . . . . 0.0 110.933 -166.692 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.8 pt -110.23 20.88 5.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.484 1.115 . . . . 0.0 109.259 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.27 131.78 21.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 109.302 176.65 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -118.13 158.9 24.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 0.0 111.026 179.893 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 59.4 mtpt -118.07 149.19 41.42 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.291 173.269 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 90.4 m -75.86 132.89 40.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 110.35 173.639 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.462 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 92.1 m -71.31 150.55 94.24 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 108.286 -175.755 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.447 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 94.5 Cg_endo -73.23 155.08 51.85 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.425 1.75 . . . . 0.0 111.001 173.047 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -58.46 132.53 54.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.328 179.477 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.64 -14.45 64.14 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.54 1.15 . . . . 0.0 110.996 176.271 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.447 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 2.9 mptp? -96.95 149.87 21.4 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.615 0.832 . . . . 0.0 109.236 176.537 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . 0.405 ' O ' HD12 ' A' ' 1' ' ' LEU . 19.6 t-20 -137.09 -46.66 0.58 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 0.0 109.288 -170.703 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 53.8 mt -85.52 156.56 20.73 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.656 1.222 . . . . 0.0 109.319 -168.244 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.497 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 71.5 m -109.33 130.35 55.5 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.48 1.113 . . . . 0.0 108.277 175.295 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.411 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 17.0 p90 -120.69 151.71 39.16 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.509 1.131 . . . . 0.0 111.015 -174.768 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -133.37 144.8 49.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 109.378 171.598 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.0 mtm -113.53 137.76 51.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.398 1.061 . . . . 0.0 111.002 -177.278 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.427 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 73.1 m-85 -113.51 168.14 10.0 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.609 1.193 . . . . 0.0 111.08 173.867 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.422 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.6 mtt -117.73 142.73 46.92 Favored 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.551 1.157 . . . . 0.0 111.055 164.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -48.62 -27.24 2.69 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.507 1.129 . . . . 0.0 110.998 -173.445 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -61.35 -76.56 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 0.0 110.021 170.052 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.458 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 63.0 t0 -91.45 85.3 5.72 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.122 . . . . 0.0 109.248 -174.95 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.467 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.11 -19.85 53.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.427 1.079 . . . . 0.0 109.273 175.369 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.6 m -71.99 -44.95 62.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 110.41 -172.048 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.458 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 37.4 mm -125.77 126.12 24.91 Favored Pre-proline 0 C--N 1.323 -0.555 0 O-C-N 124.534 1.146 . . . . 0.0 109.419 -174.623 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.8 Cg_endo -70.41 157.68 58.39 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.527 1.804 . . . . 0.0 111.036 178.899 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 22.5 m -113.8 -22.73 4.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 -163.501 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.7 mtpt -148.77 146.6 28.11 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 176.92 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.59 146.76 32.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.152 . . . . 0.0 110.294 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -171.32 -164.53 27.16 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.532 1.145 . . . . 0.0 110.898 -176.845 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.606 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 77.9 m -103.71 154.7 19.26 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 108.232 -1.025 . . . . 0.0 108.232 -179.86 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.504 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.2 tt -160.05 161.43 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.31 170.278 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.3 p-10 -89.05 -50.08 6.38 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.377 1.048 . . . . 0.0 109.363 -178.162 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.6 t -115.2 128.19 72.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 109.235 -178.256 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.0 t -70.09 120.18 76.44 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.602 1.189 . . . . 0.0 108.343 -176.337 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.504 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.1 Cg_endo -71.1 141.03 38.92 Favored 'Trans proline' 0 C--N 1.362 1.257 0 O-C-N 124.367 1.72 . . . . 0.0 110.962 -179.697 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.14 159.18 34.39 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.405 1.066 . . . . 0.0 109.296 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.6 m-20 -72.71 144.11 47.79 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.448 1.093 . . . . 0.0 109.368 -173.669 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 89.9 p -110.47 176.57 4.99 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.535 1.147 . . . . 0.0 110.029 176.375 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.86 -28.47 58.18 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.39 1.056 . . . . 0.0 109.253 -177.232 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.6 mt -94.03 -48.51 6.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 1.098 . . . . 0.0 109.242 -171.529 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.2 m -124.92 146.63 30.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.273 -175.929 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.427 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 87.0 tttt -105.21 145.03 31.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.573 1.171 . . . . 0.0 109.296 179.682 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.3 m-85 -117.17 126.87 53.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.45 1.093 . . . . 0.0 111.017 -177.158 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . 0.411 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 58.5 t -124.52 133.37 69.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 173.596 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 18.7 m -122.3 157.58 31.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 108.337 178.088 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.2 p -153.13 147.96 26.4 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.504 1.127 . . . . 0.0 108.245 173.066 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.7 p-10 -104.15 32.22 4.12 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.546 1.154 . . . . 0.0 109.266 -159.264 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 70.6 p -134.45 171.56 14.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 110.468 173.876 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.436 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 50.0 m-20 -79.32 136.72 37.09 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.457 1.098 . . . . 0.0 109.286 -171.327 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.5 mtp180 53.17 33.93 16.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 1.167 . . . . 0.0 110.255 172.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.497 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 30.7 p -87.98 -27.46 22.06 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.603 1.189 . . . . 0.0 108.183 -177.221 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.7 p-10 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 109.217 -179.97 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 93.7 mmm . . . . . 0 N--CA 1.453 -0.288 0 CA-C-O 120.613 0.244 . . . . 0.0 110.957 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 75.8 mt -77.35 -177.14 4.48 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.456 1.097 . . . . 0.0 109.261 -177.607 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.404 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 51.6 pttt -129.64 132.64 46.77 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.567 1.167 . . . . 0.0 109.257 179.193 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.588 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 62.2 m -124.47 165.82 17.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.566 1.166 . . . . 0.0 108.297 173.146 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 95.5 m-20 -95.62 143.86 26.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.334 -170.701 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 59.3 mtpt -80.36 179.16 7.84 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.479 1.112 . . . . 0.0 109.285 175.612 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 49.1 tp -54.16 -37.91 64.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.264 168.768 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 85.2 t -78.35 120.55 81.52 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.428 1.08 . . . . 0.0 109.294 170.069 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 56.0 Cg_endo -80.3 -3.34 12.54 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.473 1.775 . . . . 0.0 111.056 -166.314 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -112.15 20.05 6.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.538 1.149 . . . . 0.0 109.255 -179.6 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.91 136.8 25.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.578 1.174 . . . . 0.0 109.252 177.669 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -121.46 158.78 27.65 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.476 1.11 . . . . 0.0 111.017 -179.429 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 97.1 mttt -114.16 148.45 37.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 109.351 172.107 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.1 m -77.18 132.72 38.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 0.0 110.445 171.866 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.402 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 93.6 m -71.1 147.81 93.83 Favored Pre-proline 0 C--N 1.324 -0.537 0 O-C-N 124.639 1.212 . . . . 0.0 108.266 -173.738 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.45 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 84.6 Cg_endo -72.14 156.69 55.27 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.522 1.801 . . . . 0.0 110.995 172.483 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.1 tt0 -58.02 134.51 56.46 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.54 1.15 . . . . 0.0 110.334 -178.904 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.45 -19.8 53.06 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.496 1.122 . . . . 0.0 111.045 176.083 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.524 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 11.0 mptt -90.51 152.67 20.83 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.514 0.773 . . . . 0.0 109.349 177.213 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.1 t-20 -154.05 -27.3 0.13 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 -166.916 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 37.2 mt -92.39 155.1 18.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.353 179.66 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 73.6 m -109.6 137.04 48.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 1.1 . . . . 0.0 108.28 169.372 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.404 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.1 p90 -123.25 151.42 42.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.408 1.068 . . . . 0.0 111.006 -178.096 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.7 ptpt -132.27 148.51 52.45 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.627 1.204 . . . . 0.0 109.219 169.859 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 84.9 mtp -112.81 139.51 48.37 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.527 1.142 . . . . 0.0 111.021 -176.569 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.411 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 90.9 m-85 -116.08 164.41 14.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.544 1.153 . . . . 0.0 110.987 174.276 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 66.7 mtt -117.86 141.52 48.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 110.946 164.668 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.0 mmm -47.55 -30.81 3.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 111.044 -172.595 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -61.76 -76.69 0.05 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.554 1.159 . . . . 0.0 109.871 171.047 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.449 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 61.8 t0 -87.7 84.16 7.1 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 0.0 109.338 -174.332 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.49 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.26 -19.38 53.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.424 1.078 . . . . 0.0 109.321 174.78 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.1 m -72.48 -45.51 59.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.442 1.089 . . . . 0.0 110.317 -171.568 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.449 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 37.6 mm -125.66 125.12 24.97 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.396 1.06 . . . . 0.0 109.317 -174.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -71.0 158.42 55.39 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.47 1.774 . . . . 0.0 111.001 178.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 31.0 m -116.0 -19.74 6.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.328 1.017 . . . . 0.0 109.318 -162.338 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 40.4 mtpt -147.51 145.11 29.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.156 . . . . 0.0 109.278 176.781 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.79 145.43 31.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.407 1.067 . . . . 0.0 110.277 178.619 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.39 -164.54 28.82 Favored Glycine 0 CA--C 1.528 0.869 0 O-C-N 124.51 1.131 . . . . 0.0 111.003 -178.433 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.588 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.9 m -101.88 155.2 18.3 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 179.617 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.511 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.5 tt -160.07 161.63 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.544 1.152 . . . . 0.0 109.222 168.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.0 p-10 -89.9 -49.53 6.56 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.498 1.124 . . . . 0.0 109.363 -179.257 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 63.2 t -115.1 128.66 72.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.601 1.188 . . . . 0.0 109.275 -178.083 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 41.9 t -70.1 121.71 83.88 Favored Pre-proline 0 C--N 1.326 -0.423 0 O-C-N 124.465 1.103 . . . . 0.0 108.181 -176.241 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.511 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.3 Cg_endo -71.93 140.96 35.92 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.45 1.763 . . . . 0.0 111.003 -178.882 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.21 156.11 39.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.468 1.105 . . . . 0.0 109.332 -178.876 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.4 m-20 -74.24 143.62 45.03 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.581 1.176 . . . . 0.0 109.242 -173.507 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 97.6 p -109.67 176.62 5.01 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.462 1.101 . . . . 0.0 109.985 176.91 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.81 -27.32 57.89 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.405 1.066 . . . . 0.0 109.278 -177.357 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -94.49 -49.04 5.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 0.0 109.269 -171.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.5 m -124.49 145.55 31.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 -175.905 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.411 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -106.1 146.09 30.62 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.454 1.096 . . . . 0.0 109.225 178.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 99.3 m-85 -117.31 127.74 54.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 111.064 -178.13 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . 0.404 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 59.7 t -122.93 131.94 72.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.138 . . . . 0.0 109.387 174.131 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 24.6 m -121.19 159.3 26.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 108.343 179.617 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.0 p -157.59 148.71 21.48 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.625 1.203 . . . . 0.0 108.285 175.404 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.1 p-10 -104.8 33.69 3.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 109.409 -158.377 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.42 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 58.3 p -137.31 172.16 13.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 0.0 110.435 175.879 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.404 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 51.6 m-20 -80.47 139.25 36.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 109.33 -172.506 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.1 mtp180 52.57 34.68 16.18 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.408 1.067 . . . . 0.0 110.291 172.572 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.42 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.0 p -87.07 -29.94 21.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.101 . . . . 0.0 108.293 -176.783 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.4 p-10 . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.407 1.067 . . . . 0.0 109.244 -178.302 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 99.7 mtp . . . . . 0 N--CA 1.452 -0.358 0 CA-C-O 120.439 0.162 . . . . 0.0 110.982 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 84.1 mt -86.39 -176.66 5.96 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.547 1.154 . . . . 0.0 109.292 179.807 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.423 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 53.5 pttt -127.33 128.48 45.98 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.493 1.12 . . . . 0.0 109.25 179.046 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.603 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 63.8 m -120.83 167.1 12.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.154 . . . . 0.0 108.298 173.142 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -95.91 140.0 31.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.135 . . . . 0.0 109.268 -170.735 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -72.42 177.82 4.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.25 172.437 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 56.3 tp -53.65 -38.59 64.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 109.337 164.718 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 89.2 t -78.21 121.4 83.85 Favored Pre-proline 0 C--N 1.326 -0.422 0 O-C-N 124.513 1.133 . . . . 0.0 109.341 170.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.3 Cg_endo -80.08 -4.47 13.26 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.562 1.822 . . . . 0.0 110.884 -166.513 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.9 pt -111.94 20.5 6.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.472 1.107 . . . . 0.0 109.29 -179.664 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -145.23 138.88 26.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 109.281 177.011 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 54.8 p90 -122.77 157.78 31.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.527 1.142 . . . . 0.0 110.929 -175.75 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.2 mttt -110.82 148.67 31.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 109.364 173.437 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.2 m -82.09 127.95 33.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.586 1.179 . . . . 0.0 110.434 172.613 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.485 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 91.9 m -71.2 143.89 88.98 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 108.234 -173.545 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.446 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 92.9 Cg_endo -71.45 155.06 60.36 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.588 1.836 . . . . 0.0 111.025 173.319 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.88 135.01 56.81 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.537 1.148 . . . . 0.0 110.34 179.328 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.26 -21.78 44.28 Favored Glycine 0 CA--C 1.528 0.883 0 O-C-N 124.615 1.197 . . . . 0.0 110.98 178.322 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.505 ' CD ' ' N ' ' A' ' 18' ' ' LYS . 1.8 mptp? -92.86 151.41 19.99 Favored 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.384 0.696 . . . . 0.0 109.329 177.393 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.2 t-20 -153.3 -27.81 0.14 Allowed 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 -165.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 24.3 mt -93.83 155.04 17.42 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.561 1.163 . . . . 0.0 109.278 179.654 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 75.9 m -109.65 136.5 48.9 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.412 1.07 . . . . 0.0 108.292 170.04 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 19.5 p90 -122.28 150.75 41.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 111.01 -178.103 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.5 ptpt -131.65 148.3 52.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.59 1.181 . . . . 0.0 109.261 170.913 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 80.0 mtp -114.01 137.29 51.9 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 111.062 -175.384 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.401 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 90.2 m-85 -114.34 164.55 13.78 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.408 1.067 . . . . 0.0 110.99 175.231 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.411 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -117.78 141.65 48.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 0.0 111.047 165.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -47.23 -30.57 3.09 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.575 1.172 . . . . 0.0 111.078 -173.033 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.1 t -64.97 -66.74 0.5 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 109.994 173.557 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.419 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 63.1 t0 -95.47 83.72 3.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.564 1.165 . . . . 0.0 109.262 -175.102 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.488 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -79.0 -18.61 53.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 109.288 175.356 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 92.6 m -73.58 -45.58 52.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.458 1.099 . . . . 0.0 110.453 -171.816 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.419 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 38.7 mm -125.62 125.05 25.0 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.444 1.09 . . . . 0.0 109.34 -174.414 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 70.4 Cg_endo -71.91 158.09 53.51 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.394 1.734 . . . . 0.0 110.955 178.455 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 33.8 m -116.93 -20.64 5.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.622 1.201 . . . . 0.0 109.285 -164.159 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 39.6 mtpt -143.75 142.45 30.93 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.523 1.139 . . . . 0.0 109.412 178.913 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -145.56 145.01 30.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 110.24 179.28 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.72 -164.78 29.43 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.533 1.146 . . . . 0.0 111.076 -178.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.603 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 77.5 m -101.86 154.97 18.44 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.221 -1.029 . . . . 0.0 108.221 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.516 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -160.06 161.2 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 0.0 109.317 168.945 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.7 p-10 -90.06 -50.67 5.87 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.502 1.127 . . . . 0.0 109.229 -179.135 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.3 t -114.49 127.76 71.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.532 1.145 . . . . 0.0 109.266 -177.031 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 37.4 t -69.99 123.9 89.64 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 0.0 108.278 -173.043 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.516 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.0 Cg_endo -73.05 139.96 30.59 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.444 1.76 . . . . 0.0 110.906 -179.051 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.54 156.3 39.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.316 -178.686 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.3 m-20 -74.9 144.19 43.43 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.466 1.104 . . . . 0.0 109.243 -174.152 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 87.3 p -111.26 176.95 4.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 0.0 110.056 178.213 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.83 -27.63 57.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 0.0 109.36 -176.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -95.09 -48.32 6.0 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.454 1.096 . . . . 0.0 109.244 -171.924 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 27.7 m -124.38 146.67 29.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 -175.884 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.401 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -107.82 146.04 32.79 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.484 1.115 . . . . 0.0 109.262 179.009 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.7 m-85 -117.25 126.89 53.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 111.008 -178.426 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.4 t -123.85 128.35 74.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 109.276 174.708 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 14.4 m -120.15 156.57 30.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.631 1.207 . . . . 0.0 108.261 -178.513 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.5 p -154.55 146.34 23.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 108.374 177.233 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 -102.65 32.56 3.57 Favored 'General case' 0 C--N 1.323 -0.569 0 O-C-N 124.616 1.198 . . . . 0.0 109.206 -158.643 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.422 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 68.6 p -135.47 171.95 13.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.391 1.057 . . . . 0.0 110.323 176.91 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.423 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 48.8 m-20 -81.66 140.01 34.63 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.447 1.092 . . . . 0.0 109.232 -171.549 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.6 mtp180 51.13 34.95 12.02 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.112 . . . . 0.0 110.321 173.258 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.422 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.1 p -86.1 -30.06 22.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 108.234 -177.591 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.2 p-10 . . . . . 0 C--N 1.324 -0.541 0 O-C-N 124.532 1.145 . . . . 0.0 109.33 -177.837 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 99.1 mtp . . . . . 0 N--CA 1.452 -0.336 0 CA-C-O 120.486 0.184 . . . . 0.0 111.085 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 85.2 mt -85.58 -176.75 6.2 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.552 1.158 . . . . 0.0 109.279 179.038 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.425 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 53.6 pttt -128.08 128.32 44.69 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.529 1.143 . . . . 0.0 109.243 176.946 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.604 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 62.9 m -120.95 167.1 12.93 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.463 1.102 . . . . 0.0 108.222 173.386 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.4 m-20 -95.48 139.66 31.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.382 1.052 . . . . 0.0 109.346 -170.853 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 99.6 mttt -72.06 177.82 4.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 0.0 109.308 172.186 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 49.2 tp -54.85 -37.43 66.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.266 165.187 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 90.6 t -78.11 121.16 83.58 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.391 1.057 . . . . 0.0 109.344 170.53 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.5 Cg_endo -80.17 -3.77 12.83 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.509 1.794 . . . . 0.0 110.985 -166.398 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -112.77 20.18 6.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.473 1.108 . . . . 0.0 109.323 -179.625 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -145.08 139.03 27.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 177.69 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 54.7 p90 -122.8 158.33 30.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 111.034 -175.904 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.0 mttt -111.33 148.52 32.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 109.332 173.346 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 84.9 m -81.97 127.66 33.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.42 1.075 . . . . 0.0 110.375 172.246 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.505 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 90.7 m -71.06 143.66 89.02 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 108.282 -172.937 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.467 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 87.9 Cg_endo -70.17 154.89 65.71 Favored 'Trans proline' 0 C--N 1.361 1.229 0 O-C-N 124.509 1.794 . . . . 0.0 110.956 173.024 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -58.6 135.7 57.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 0.0 110.311 179.89 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.32 -20.07 51.94 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.59 1.181 . . . . 0.0 110.994 177.322 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.469 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 10.8 mptt -90.06 153.1 20.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 0.75 . . . . 0.0 109.254 176.94 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 41.1 t30 -151.52 -29.17 0.18 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.375 -166.423 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.5 mt -95.55 156.71 16.21 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.416 1.072 . . . . 0.0 109.322 -179.914 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 77.7 m -108.92 138.65 44.92 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 108.31 166.853 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.6 p90 -123.15 150.49 43.22 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.43 1.082 . . . . 0.0 110.929 -178.101 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.1 ptpt -132.18 148.06 52.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 109.257 170.91 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 81.6 mtp -112.99 139.32 48.73 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.442 1.089 . . . . 0.0 110.975 -175.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.417 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 90.0 m-85 -116.25 164.86 13.88 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.514 1.134 . . . . 0.0 110.89 174.77 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.415 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.1 mtt -118.08 141.31 48.61 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.536 1.147 . . . . 0.0 111.049 164.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.0 mmm -47.23 -29.78 2.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 110.997 -173.055 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -62.25 -76.13 0.06 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.458 1.099 . . . . 0.0 109.992 171.013 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.469 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 62.7 t0 -89.26 84.78 6.5 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.481 1.113 . . . . 0.0 109.348 -174.462 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.481 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.58 -19.21 53.29 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.525 1.141 . . . . 0.0 109.254 174.99 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.8 m -72.81 -45.15 59.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.439 1.087 . . . . 0.0 110.402 -171.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.469 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 39.1 mm -125.58 125.71 25.01 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 109.276 -174.778 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.6 Cg_endo -71.2 159.09 53.09 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.576 1.829 . . . . 0.0 110.978 179.134 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 33.0 m -116.08 -19.92 6.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.585 1.178 . . . . 0.0 109.3 -163.734 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 42.3 mtpt -147.76 145.14 28.69 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.57 1.169 . . . . 0.0 109.342 177.553 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.98 146.55 31.98 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.548 1.155 . . . . 0.0 110.234 179.045 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.38 -164.88 29.37 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.502 1.126 . . . . 0.0 110.963 -179.489 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.604 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 75.9 m -101.27 154.73 18.52 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.287 -1.005 . . . . 0.0 108.287 179.273 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.507 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.3 tt -160.18 161.26 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 109.35 169.593 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.2 p-10 -90.08 -50.2 6.14 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.603 1.19 . . . . 0.0 109.335 -179.428 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.2 t -114.97 127.26 72.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.508 1.13 . . . . 0.0 109.32 -177.384 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.6 t -70.0 122.42 86.03 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 0.0 108.333 -176.115 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.507 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.8 Cg_endo -73.4 141.95 32.55 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.397 1.735 . . . . 0.0 110.998 -178.928 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.3 mttt -68.84 156.58 38.16 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.511 1.132 . . . . 0.0 109.376 -178.654 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -74.98 144.45 43.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.316 -173.407 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 89.5 p -110.18 176.95 4.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.971 177.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.89 -27.56 57.75 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.448 1.092 . . . . 0.0 109.35 -176.942 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -95.15 -48.36 5.97 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.602 1.188 . . . . 0.0 109.273 -171.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.0 m -124.26 146.43 29.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.586 1.179 . . . . 0.0 109.312 -176.001 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.417 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -106.68 145.93 31.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 109.277 178.585 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 99.0 m-85 -117.3 127.54 54.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.428 1.08 . . . . 0.0 110.889 -178.441 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 59.8 t -123.96 130.0 74.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 109.262 175.17 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 23.0 m -119.59 156.1 31.0 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.485 1.116 . . . . 0.0 108.275 179.697 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.8 p -154.04 146.0 23.57 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.617 1.198 . . . . 0.0 108.319 175.627 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 -102.88 32.45 3.68 Favored 'General case' 0 C--N 1.323 -0.57 0 O-C-N 124.467 1.104 . . . . 0.0 109.337 -158.138 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.424 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 65.5 p -135.93 171.2 14.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 110.378 176.57 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.425 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 49.6 m-20 -81.19 139.94 35.25 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.364 -171.356 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 73.3 mtp180 51.23 34.88 12.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.251 174.116 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.424 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.4 p -85.33 -29.99 24.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.097 . . . . 0.0 108.345 -178.067 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.3 p-10 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.438 1.086 . . . . 0.0 109.256 -177.635 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 66.4 mtt . . . . . 0 N--CA 1.452 -0.338 0 CA-C-O 120.533 0.206 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 86.0 mt -88.57 -177.4 5.58 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.408 1.067 . . . . 0.0 109.271 -175.06 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.454 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 0.2 OUTLIER -129.79 121.9 27.71 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.424 1.077 . . . . 0.0 109.301 178.899 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.654 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 63.4 m -116.87 165.64 13.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.434 1.084 . . . . 0.0 108.391 174.523 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 87.6 m-20 -94.61 140.25 30.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.133 . . . . 0.0 109.322 -168.131 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.7 mttt -70.28 178.1 3.01 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.537 1.148 . . . . 0.0 109.263 171.048 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 53.8 tp -54.21 -38.53 65.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.339 164.933 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 87.1 t -76.37 120.96 83.95 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.156 . . . . 0.0 109.229 171.062 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.8 Cg_endo -80.1 -4.16 13.08 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.455 1.766 . . . . 0.0 110.986 -166.76 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.3 pt -112.53 19.45 7.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.455 1.097 . . . . 0.0 109.301 -179.527 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -145.15 137.98 26.26 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.427 1.079 . . . . 0.0 109.237 177.414 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.5 p90 -123.67 157.25 34.29 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 0.0 110.969 -176.486 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.8 mttt -110.69 149.1 30.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.135 . . . . 0.0 109.297 173.03 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.6 m -79.18 128.31 33.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 110.37 170.44 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.439 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 81.8 m -70.84 149.3 95.06 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 108.239 -173.317 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.474 ' HD2' ' HB2' ' A' ' 38' ' ' CYS . 98.7 Cg_endo -71.76 155.68 58.09 Favored 'Trans proline' 0 C--N 1.361 1.212 0 O-C-N 124.46 1.768 . . . . 0.0 111.045 173.293 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.1 tt0 -57.84 135.64 56.88 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 110.29 -178.895 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.66 -19.63 53.6 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.461 1.101 . . . . 0.0 110.947 175.579 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.745 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -90.12 153.02 20.85 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 0.741 . . . . 0.0 109.264 178.313 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 41.3 t30 -150.98 -29.89 0.19 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.281 -164.571 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 24.7 mt -95.47 157.65 15.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.444 1.09 . . . . 0.0 109.287 179.378 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.419 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 81.2 m -108.89 138.92 44.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 108.302 167.378 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 15.5 p90 -123.31 151.23 42.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 111.027 -178.468 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.1 ptpt -133.45 142.28 48.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.59 1.181 . . . . 0.0 109.365 169.712 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.3 mtm -112.15 138.23 49.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 111.025 -176.817 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.43 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 72.1 m-85 -113.67 167.96 10.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.153 . . . . 0.0 111.043 175.128 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.414 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.1 mtt -117.9 142.62 47.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 111.031 164.906 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.3 mmm -47.86 -28.33 2.57 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.448 1.092 . . . . 0.0 110.979 -173.208 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -61.13 -75.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 109.964 171.028 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.463 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 62.9 t0 -91.82 85.32 5.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 109.252 -174.803 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.465 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.46 -19.99 51.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.426 1.079 . . . . 0.0 109.332 175.386 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 89.9 m -72.89 -43.84 62.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 0.0 110.381 -172.39 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.463 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 42.5 mm -124.38 124.69 25.75 Favored Pre-proline 0 C--N 1.326 -0.419 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 -176.124 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 58.5 Cg_endo -67.71 157.13 63.16 Favored 'Trans proline' 0 C--N 1.362 1.266 0 O-C-N 124.511 1.795 . . . . 0.0 110.994 176.304 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 31.0 m -114.83 -20.88 5.69 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.557 0 O-C-N 124.464 1.103 . . . . 0.0 109.339 -164.673 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 41.4 mtpt -149.43 146.26 27.35 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.439 1.087 . . . . 0.0 109.314 177.121 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.96 147.72 33.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 110.33 -179.309 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.11 -164.15 27.18 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.418 1.074 . . . . 0.0 110.933 -177.285 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.654 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 19.4 m -104.84 155.28 19.06 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 108.33 -0.989 . . . . 0.0 108.33 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.506 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.7 tt -160.85 161.26 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.456 1.097 . . . . 0.0 109.334 170.416 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . 0.401 ' HB3' ' HE3' ' A' ' 18' ' ' LYS . 22.1 p-10 -90.0 -51.38 5.5 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.413 1.071 . . . . 0.0 109.313 -179.505 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 67.1 t -114.03 125.31 71.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 0.0 109.356 -175.133 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 38.5 t -70.18 121.33 82.78 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 108.327 -172.687 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.506 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.0 Cg_endo -72.17 140.5 34.29 Favored 'Trans proline' 0 C--N 1.359 1.096 0 O-C-N 124.473 1.775 . . . . 0.0 110.976 179.949 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.86 158.96 34.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 109.342 -179.551 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.5 m-20 -74.29 143.97 44.77 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.451 1.095 . . . . 0.0 109.302 -174.231 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 85.6 p -111.33 176.78 4.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.402 1.064 . . . . 0.0 109.991 178.047 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.35 -27.61 56.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.429 1.081 . . . . 0.0 109.262 -176.474 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.7 mt -95.59 -47.71 6.11 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 -171.833 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.8 m -124.97 147.08 29.66 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.391 0 O-C-N 124.384 1.052 . . . . 0.0 109.236 -175.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.43 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.8 tttt -107.26 145.86 32.18 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.396 1.06 . . . . 0.0 109.274 179.708 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.7 m-85 -117.49 126.67 53.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.452 1.095 . . . . 0.0 110.986 -178.133 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 58.5 t -124.81 129.24 73.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 109.324 173.637 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 12.2 m -120.98 154.88 35.4 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.527 1.142 . . . . 0.0 108.273 -178.862 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.4 p -151.07 144.04 24.59 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 0.0 108.316 175.035 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.9 p-10 -100.51 32.52 3.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.409 1.068 . . . . 0.0 109.272 -159.382 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 76.1 p -135.0 172.26 13.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.47 1.106 . . . . 0.0 110.427 175.43 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.454 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 51.6 m-20 -78.87 137.09 37.5 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 1.086 . . . . 0.0 109.354 -171.628 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 79.7 mtp180 52.47 32.93 12.19 Favored 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.53 1.144 . . . . 0.0 110.212 170.92 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.419 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 29.0 p -87.2 -27.51 22.96 Favored 'General case' 0 C--N 1.322 -0.615 0 O-C-N 124.481 1.113 . . . . 0.0 108.245 -178.235 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.2 p-10 . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.503 1.127 . . . . 0.0 109.364 -179.371 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 0' ' ' MET . . . . . 0.471 ' HE2' HG21 ' A' ' 13' ' ' THR . 98.2 mtp . . . . . 0 N--CA 1.452 -0.37 0 CA-C-O 120.498 0.19 . . . . 0.0 111.021 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . 0.401 HD12 ' HA ' ' A' ' 19' ' ' ASN . 96.0 mt -73.15 179.9 3.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.428 1.08 . . . . 0.0 109.253 -172.387 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 53.8 pttt -130.6 131.11 44.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 109.327 -179.832 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.633 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 67.5 m -122.32 166.44 14.66 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 108.271 173.828 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.3 m-20 -98.04 143.18 28.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.393 1.058 . . . . 0.0 109.244 -174.266 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.7 mmmt -90.65 -176.89 4.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 177.101 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 51.9 tp -53.12 -38.36 62.57 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 177.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 85.9 t -74.7 119.53 77.13 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.579 1.175 . . . . 0.0 109.447 172.912 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 56.8 Cg_endo -79.83 -4.11 13.21 Favored 'Trans proline' 0 C--N 1.358 1.052 0 O-C-N 124.528 1.804 . . . . 0.0 111.06 -166.918 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.8 pt -113.98 21.2 6.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 179.039 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -141.61 129.81 22.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.552 1.157 . . . . 0.0 109.258 179.545 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.1 p90 -116.88 153.67 32.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 111.056 171.844 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 93.7 mttt -123.08 151.18 42.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 109.299 174.219 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.471 HG21 ' HE2' ' A' ' 0' ' ' MET . 77.2 m -74.73 136.9 41.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 110.312 -179.031 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.405 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 98.3 m -71.09 149.77 94.66 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 0.0 108.297 -179.141 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.418 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 90.4 Cg_endo -71.83 156.23 57.08 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.471 1.774 . . . . 0.0 110.949 174.146 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.69 130.06 44.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 110.243 -179.639 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.66 -15.92 60.34 Favored Glycine 0 CA--C 1.529 0.916 0 O-C-N 124.523 1.139 . . . . 0.0 111.046 175.86 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.426 ' CD ' ' N ' ' A' ' 18' ' ' LYS . 2.6 mptp? -95.08 149.36 21.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.409 0.711 . . . . 0.0 109.31 176.037 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . 0.401 ' HA ' HD12 ' A' ' 1' ' ' LEU . 19.6 t-20 -136.48 -47.73 0.63 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.548 1.155 . . . . 0.0 109.267 -170.265 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 47.6 mt -85.54 156.12 20.9 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.44 1.088 . . . . 0.0 109.341 -166.674 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.42 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 76.0 m -107.81 130.5 54.97 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.488 1.117 . . . . 0.0 108.239 176.336 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.0 p90 -121.42 151.82 39.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 111.036 -176.804 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 14.9 ptpt -132.75 148.02 52.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.559 1.162 . . . . 0.0 109.289 171.264 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 83.8 mtp -112.37 138.04 49.67 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.559 1.162 . . . . 0.0 111.014 -176.299 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 93.6 m-85 -114.97 164.33 14.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 111.03 174.475 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 66.3 mtt -117.33 142.96 46.46 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.454 1.096 . . . . 0.0 111.004 164.09 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.0 mmm -47.8 -31.32 4.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 110.967 -172.637 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -62.39 -77.3 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.421 1.075 . . . . 0.0 110.044 171.099 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.462 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 61.6 t0 -86.17 83.98 7.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.611 1.194 . . . . 0.0 109.278 -173.545 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.5 ' HA ' HD12 ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.33 -19.14 54.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 175.347 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 88.9 m -73.16 -45.97 53.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.463 -171.668 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.462 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 37.5 mm -124.76 124.41 25.56 Favored Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.14 . . . . 0.0 109.36 -174.913 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 66.4 Cg_endo -71.99 157.77 53.91 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.484 1.781 . . . . 0.0 111.084 178.816 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 29.1 m -114.7 -20.75 5.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.144 . . . . 0.0 109.305 -161.421 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 32.2 mtpt -147.56 143.0 27.46 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.459 1.099 . . . . 0.0 109.318 174.624 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -143.72 140.64 30.1 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.499 1.124 . . . . 0.0 110.253 179.15 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -168.98 -163.72 23.48 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.461 1.101 . . . . 0.0 110.913 -175.498 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.633 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 34.9 m -105.04 155.03 19.35 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 108.296 -1.001 . . . . 0.0 108.296 -179.247 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.464 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.0 tt -159.85 161.81 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.592 1.182 . . . . 0.0 109.256 169.004 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.6 p-10 -89.43 -48.83 7.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.425 1.078 . . . . 0.0 109.319 -179.402 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.2 t -114.52 128.06 71.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.335 -178.277 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.5 t -70.14 123.18 88.33 Favored Pre-proline 0 C--N 1.324 -0.538 0 O-C-N 124.517 1.136 . . . . 0.0 108.238 -173.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.464 ' HD3' HD13 ' A' ' 39' ' ' ILE . 53.7 Cg_endo -71.18 139.62 35.77 Favored 'Trans proline' 0 C--N 1.359 1.086 0 O-C-N 124.603 1.843 . . . . 0.0 111.126 -178.792 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.46 156.57 39.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 109.253 -178.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.6 m-20 -74.55 143.61 44.42 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -173.835 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.1 p -110.25 177.32 4.74 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.502 1.126 . . . . 0.0 109.951 176.916 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -76.62 -26.66 55.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.286 -177.751 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -95.51 -49.08 5.56 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 -172.009 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.7 m -124.01 144.41 33.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.14 . . . . 0.0 109.301 -175.501 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.6 tttt -106.06 145.59 31.22 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 109.29 179.504 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.8 m-85 -116.44 127.1 54.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 111.037 -178.38 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.4 t -123.68 128.93 74.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.411 1.069 . . . . 0.0 109.256 174.423 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 14.6 m -121.34 159.65 25.64 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.5 1.125 . . . . 0.0 108.387 -179.342 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.1 p -157.08 149.95 23.59 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.567 1.167 . . . . 0.0 108.342 176.223 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.6 p-10 -105.17 33.05 3.84 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.556 1.16 . . . . 0.0 109.338 -159.044 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.422 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 60.4 p -135.29 170.73 15.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 110.37 174.407 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 50.1 m-20 -80.61 139.41 36.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.33 -172.36 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.1 mtp180 53.18 35.64 20.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.285 173.24 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.422 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.4 p -88.54 -30.51 19.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 108.338 -176.295 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.0 p-10 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.536 1.147 . . . . 0.0 109.318 -179.317 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 4.2 mpp? . . . . . 0 N--CA 1.452 -0.371 0 CA-C-O 120.41 0.148 . . . . 0.0 111.015 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . 0.515 HD22 ' HA ' ' A' ' 1' ' ' LEU . 0.1 OUTLIER -65.81 176.87 1.43 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.58 1.175 . . . . 0.0 109.249 -175.104 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.405 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 56.4 pttt -130.06 133.37 46.66 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.517 1.136 . . . . 0.0 109.3 175.284 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.647 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 56.2 m -128.02 166.66 17.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.39 1.056 . . . . 0.0 108.208 179.167 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 80.0 m-20 -95.61 139.98 31.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 109.426 -177.755 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 31.3 mmmt -87.04 -178.76 6.34 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.542 1.152 . . . . 0.0 109.353 176.003 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 50.2 tp -49.64 -39.74 37.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.581 1.176 . . . . 0.0 109.314 177.571 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 91.0 t -74.42 118.38 69.41 Favored Pre-proline 0 C--N 1.323 -0.547 0 O-C-N 124.545 1.153 . . . . 0.0 109.383 171.804 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 56.8 Cg_endo -80.04 -2.94 12.43 Favored 'Trans proline' 0 C--N 1.358 1.067 0 O-C-N 124.573 1.828 . . . . 0.0 111.031 -166.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.2 pt -113.85 21.39 6.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.446 1.091 . . . . 0.0 109.299 179.571 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -142.48 129.86 21.16 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.537 1.148 . . . . 0.0 109.369 179.052 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 56.1 p90 -117.38 153.02 33.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 110.973 174.269 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.4 mttt -125.2 150.31 47.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.39 1.057 . . . . 0.0 109.302 174.283 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 72.2 m -74.99 138.81 42.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 0.0 110.354 176.48 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 93.9 m -70.59 155.8 92.87 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.395 1.06 . . . . 0.0 108.34 -176.603 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.458 ' HD2' ' HB2' ' A' ' 38' ' ' CYS . 97.6 Cg_endo -70.98 156.91 59.32 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.478 1.778 . . . . 0.0 111.009 173.641 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.94 130.63 46.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.61 1.194 . . . . 0.0 110.364 -177.697 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.62 -14.79 63.74 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.624 1.202 . . . . 0.0 111.038 175.639 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.454 ' HG2' ' HG2' ' A' ' 15' ' ' PRO . 2.7 mptp? -95.86 148.79 22.24 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.512 0.772 . . . . 0.0 109.279 177.593 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -135.0 -47.53 0.73 Allowed 'General case' 0 N--CA 1.451 -0.382 0 O-C-N 124.439 1.087 . . . . 0.0 109.34 -168.48 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 39.1 mt -87.41 159.34 18.73 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.564 1.165 . . . . 0.0 109.396 -165.76 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 72.8 m -108.38 130.85 55.2 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.579 1.175 . . . . 0.0 108.307 176.894 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.4 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 18.0 p90 -123.58 152.33 41.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 110.929 -178.345 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.1 ptpt -132.18 148.96 52.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 109.344 171.1 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 81.8 mtp -112.47 137.14 51.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 111.013 -175.573 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 92.3 m-85 -114.72 166.18 12.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.65 1.219 . . . . 0.0 110.962 174.7 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.3 mtt -117.38 141.58 48.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.083 . . . . 0.0 111.029 164.195 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.3 mmm -47.69 -31.01 4.25 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.564 1.165 . . . . 0.0 111.023 -172.738 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -64.93 -67.43 0.44 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.145 . . . . 0.0 109.997 172.937 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.415 ' HD2' ' HB ' ' A' ' 32' ' ' ILE . 61.8 t0 -93.62 82.9 4.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 109.201 -174.559 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.499 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.84 -18.37 54.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.367 175.301 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.6 m -73.72 -45.75 50.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.392 1.057 . . . . 0.0 110.409 -172.213 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.415 ' HB ' ' HD2' ' A' ' 29' ' ' ASP . 39.2 mm -125.5 125.17 25.08 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.38 1.05 . . . . 0.0 109.234 -174.69 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.8 Cg_endo -72.03 159.06 51.11 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.367 1.72 . . . . 0.0 111.093 178.831 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 32.2 m -115.16 -20.09 6.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.445 1.091 . . . . 0.0 109.223 -163.809 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 33.7 mtpt -148.44 147.22 28.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 109.346 175.788 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.84 144.88 31.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.115 . . . . 0.0 110.219 178.126 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.44 -164.73 28.42 Favored Glycine 0 CA--C 1.528 0.896 0 O-C-N 124.483 1.114 . . . . 0.0 110.932 -177.18 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.647 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 8.1 m -108.33 155.57 20.38 Favored 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.293 -1.003 . . . . 0.0 108.293 -179.722 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.479 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.5 tt -159.96 161.17 1.55 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.491 1.119 . . . . 0.0 109.339 171.89 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . 0.415 ' HB3' ' HA ' ' A' ' 18' ' ' LYS . 25.3 p-10 -88.75 -48.67 7.34 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.415 1.072 . . . . 0.0 109.349 -177.717 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.1 t -114.61 127.79 71.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.525 1.14 . . . . 0.0 109.275 -179.164 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.5 t -69.73 122.36 85.6 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.453 1.095 . . . . 0.0 108.26 -173.779 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.479 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.4 Cg_endo -70.79 138.13 33.89 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.522 1.801 . . . . 0.0 110.931 -178.634 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.0 156.23 39.44 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 -179.091 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.7 m-20 -73.51 142.6 46.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.554 1.159 . . . . 0.0 109.378 -174.082 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 93.9 p -110.82 176.67 4.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.961 178.731 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.36 -25.56 54.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.577 1.173 . . . . 0.0 109.242 -176.393 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -96.1 -49.25 5.33 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.452 1.095 . . . . 0.0 109.416 -172.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.4 m -124.23 146.12 30.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.093 . . . . 0.0 109.318 -175.287 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -106.33 146.07 30.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.446 1.091 . . . . 0.0 109.332 178.754 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.9 m-85 -117.45 127.45 54.02 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.543 1.152 . . . . 0.0 110.961 -178.51 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . 0.4 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.9 t -124.23 128.29 73.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 174.766 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 18.5 m -120.27 160.6 22.65 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 108.412 -178.682 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.6 p -157.34 148.94 22.11 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.58 1.175 . . . . 0.0 108.271 177.485 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.6 p-10 -104.78 33.08 3.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.566 1.166 . . . . 0.0 109.294 -159.571 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.404 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 73.9 p -135.53 172.4 13.07 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.621 1.2 . . . . 0.0 110.425 174.898 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.405 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 43.9 m-20 -80.07 139.9 36.71 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.448 1.093 . . . . 0.0 109.318 -173.896 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.0 mtp180 52.29 35.26 16.6 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.135 . . . . 0.0 110.294 170.874 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.404 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 16.6 p -87.87 -30.01 20.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 108.32 -177.474 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.9 p-10 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 -178.453 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 59.9 pttt . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.194 -0.669 . . . . 0.0 109.194 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.592 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 62.6 m -126.3 173.5 9.27 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.449 1.093 . . . . 0.0 108.325 176.071 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 90.8 m-20 -96.55 140.89 30.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.551 1.157 . . . . 0.0 109.352 -170.649 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 99.5 mttt -69.58 178.42 2.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.446 1.091 . . . . 0.0 109.245 168.97 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 44.1 tp -54.08 -37.12 63.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.244 167.655 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 87.1 t -81.92 120.66 78.05 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.288 169.397 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 50.8 Cg_endo -80.23 -4.74 13.31 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.609 1.847 . . . . 0.0 111.108 -165.388 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.7 pt -108.19 19.69 5.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.41 1.069 . . . . 0.0 109.188 -178.565 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -145.9 136.09 23.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.267 173.557 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 53.9 p90 -115.55 160.16 20.32 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.512 1.133 . . . . 0.0 110.932 -175.434 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 56.3 mtpt -116.74 145.72 43.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.414 1.071 . . . . 0.0 109.386 170.688 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.1 m -81.06 130.23 34.92 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 110.373 171.175 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 92.5 m -70.93 150.64 95.08 Favored Pre-proline 0 C--N 1.324 -0.528 0 O-C-N 124.535 1.147 . . . . 0.0 108.411 -174.952 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.424 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 75.6 Cg_endo -70.46 156.41 61.58 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.448 1.762 . . . . 0.0 111.068 175.524 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -56.43 131.01 47.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.331 -179.42 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.15 -18.43 57.48 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.574 1.172 . . . . 0.0 111.055 177.554 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.433 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 2.5 mptp? -94.88 148.45 22.29 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.429 0.723 . . . . 0.0 109.263 176.357 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -135.6 -49.4 0.71 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.092 . . . . 0.0 109.305 -170.472 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 48.2 mt -85.16 156.91 20.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.13 . . . . 0.0 109.283 -164.263 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.413 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 73.3 m -107.46 129.27 54.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.52 1.138 . . . . 0.0 108.292 177.795 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.0 p90 -121.55 151.68 40.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.135 . . . . 0.0 110.992 -177.129 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.421 ' HE3' ' HA ' ' A' ' 60' ' ' ASN . 17.1 ptpt -131.89 148.54 52.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 109.351 172.689 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 85.2 mtp -112.37 137.63 50.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 111.016 -176.575 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 93.2 m-85 -115.81 166.62 11.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.926 172.182 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.0 mtt -115.25 143.62 44.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 110.996 163.938 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.9 mmm -48.28 -30.88 5.25 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 0.0 111.028 -172.082 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.1 t -62.35 -76.64 0.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.099 170.415 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 59.8 t0 -85.62 81.97 8.43 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.515 1.135 . . . . 0.0 109.312 -174.083 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.482 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.02 -18.14 56.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.255 174.426 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 90.2 m -73.14 -44.98 59.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.581 1.176 . . . . 0.0 110.365 -172.004 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 36.7 mm -126.33 124.81 24.51 Favored Pre-proline 0 C--N 1.323 -0.556 0 O-C-N 124.534 1.146 . . . . 0.0 109.387 -174.55 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.7 Cg_endo -71.82 158.18 53.57 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.531 1.806 . . . . 0.0 110.986 178.659 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 30.0 m -116.13 -21.9 4.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.359 1.037 . . . . 0.0 109.26 -162.955 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 40.6 mtpt -148.21 145.69 28.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.298 178.39 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -145.38 144.1 30.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 0.0 110.252 -179.443 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -169.86 -166.04 28.19 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.515 1.134 . . . . 0.0 110.965 -176.682 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.592 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 15.9 m -106.58 154.98 20.11 Favored 'General case' 0 C--N 1.324 -0.519 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 179.888 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.479 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.6 tt -160.04 161.78 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.596 1.185 . . . . 0.0 109.236 170.583 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.5 p-10 -89.04 -48.56 7.33 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.59 1.181 . . . . 0.0 109.283 -178.823 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.0 t -114.5 128.67 71.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.243 -178.766 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.5 t -69.9 122.88 87.43 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 108.217 -173.55 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.479 ' HD3' HD13 ' A' ' 39' ' ' ILE . 46.7 Cg_endo -70.11 137.9 35.48 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.463 1.77 . . . . 0.0 110.931 -178.617 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.21 156.23 39.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 -179.287 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.2 m-20 -73.34 142.29 47.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.526 1.141 . . . . 0.0 109.316 -174.204 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 91.5 p -110.2 176.51 5.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.553 1.158 . . . . 0.0 110.035 177.781 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.04 -24.41 55.17 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.492 1.12 . . . . 0.0 109.385 -176.654 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.5 mt -96.97 -49.35 5.06 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.501 1.125 . . . . 0.0 109.339 -172.503 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.4 m -124.75 145.83 31.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.568 1.168 . . . . 0.0 109.281 -175.175 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -106.02 145.84 30.87 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.564 1.165 . . . . 0.0 109.364 179.143 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.7 m-85 -117.01 128.12 54.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 111.095 -178.309 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 55.7 t -124.5 130.21 73.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.121 . . . . 0.0 109.312 173.728 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.413 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 19.8 m -121.51 159.93 25.29 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.49 1.119 . . . . 0.0 108.218 -179.101 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.1 p -158.01 148.81 20.82 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.528 1.143 . . . . 0.0 108.289 177.062 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.3 p-10 -104.84 33.71 3.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -160.431 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.426 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 62.1 p -135.07 170.84 15.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 110.333 175.566 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 49.2 m-20 -80.75 137.68 36.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.397 1.06 . . . . 0.0 109.261 -171.176 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.1 mtp180 52.5 35.32 17.43 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 110.382 173.125 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.426 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 23.4 p -86.23 -29.83 22.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.648 1.217 . . . . 0.0 108.28 -177.302 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.421 ' HA ' ' HE3' ' A' ' 23' ' ' LYS . 51.1 p-10 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.549 1.155 . . . . 0.0 109.347 -177.776 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.411 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 16.7 ptmt . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.643 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 58.0 m -118.58 164.98 14.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.362 1.039 . . . . 0.0 108.391 -177.192 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 91.1 m-20 -95.43 140.04 30.86 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.13 . . . . 0.0 109.31 -170.069 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.0 mttt -69.78 179.35 2.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.418 1.074 . . . . 0.0 109.362 171.172 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 51.3 tp -54.39 -36.35 63.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 165.7 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.408 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 92.6 t -78.8 116.52 60.38 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.148 . . . . 0.0 109.254 171.015 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.408 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 51.2 Cg_exo -66.04 -18.51 56.93 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.502 1.79 . . . . 0.0 111.035 -169.407 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.9 pt -106.63 23.5 2.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.328 -171.444 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -146.37 137.45 24.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 173.441 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.8 p90 -117.62 157.75 25.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.555 1.159 . . . . 0.0 111.049 -176.493 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.4 mttt -113.48 145.41 41.23 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.566 1.166 . . . . 0.0 109.408 168.166 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 88.5 m -76.96 132.68 39.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.378 1.049 . . . . 0.0 110.428 170.636 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.454 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 92.2 m -70.43 149.32 95.68 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 108.272 -173.767 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.432 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 89.8 Cg_endo -74.85 156.89 43.67 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.43 1.752 . . . . 0.0 111.117 177.184 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.76 131.58 49.66 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.551 1.157 . . . . 0.0 110.303 179.622 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.3 -18.51 57.34 Favored Glycine 0 CA--C 1.531 1.091 0 O-C-N 124.453 1.095 . . . . 0.0 111.045 177.338 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.432 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 2.5 mptp? -96.48 149.78 21.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.606 0.827 . . . . 0.0 109.329 177.808 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.4 t-20 -135.73 -46.96 0.67 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.607 1.192 . . . . 0.0 109.307 -170.095 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 55.3 mt -87.4 160.03 18.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.437 1.086 . . . . 0.0 109.211 -165.317 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.4 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 71.2 m -107.99 132.92 53.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 108.327 174.339 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.422 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.4 p90 -122.54 151.78 41.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.595 1.184 . . . . 0.0 111.01 -177.297 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.0 ptpt -132.8 143.92 49.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.134 . . . . 0.0 109.218 169.506 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.5 mtm -112.56 137.93 50.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.092 . . . . 0.0 111.038 -178.356 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.432 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 80.3 m-85 -112.68 168.57 9.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 110.996 174.324 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.403 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -116.5 142.84 46.35 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.568 1.167 . . . . 0.0 111.027 164.281 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.1 mmm -47.31 -30.03 2.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.633 1.208 . . . . 0.0 111.1 -173.692 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -64.24 -66.79 0.5 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.519 1.137 . . . . 0.0 110.022 173.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.6 t0 -96.37 83.63 3.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 109.31 -175.876 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.471 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.78 -19.87 51.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 0.0 109.331 175.049 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.8 m -72.03 -44.98 62.51 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.493 1.12 . . . . 0.0 110.411 -172.454 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.7 mm -125.77 126.15 24.91 Favored Pre-proline 0 C--N 1.326 -0.426 0 O-C-N 124.527 1.142 . . . . 0.0 109.312 -175.173 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.8 Cg_endo -70.09 157.53 59.45 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.537 1.809 . . . . 0.0 111.045 178.151 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 27.6 m -113.82 -21.58 5.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.402 1.064 . . . . 0.0 109.206 -164.336 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 41.9 mtpt -148.97 146.44 27.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.573 1.171 . . . . 0.0 109.406 177.557 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.82 146.72 32.23 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.519 1.137 . . . . 0.0 110.352 179.803 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.7 -164.37 28.03 Favored Glycine 0 CA--C 1.533 1.157 0 O-C-N 124.575 1.172 . . . . 0.0 110.986 -177.495 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.643 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 33.7 m -104.71 154.86 19.45 Favored 'General case' 0 C--N 1.324 -0.513 0 N-CA-C 108.214 -1.032 . . . . 0.0 108.214 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.483 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.9 tt -160.03 161.1 1.56 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.508 1.13 . . . . 0.0 109.284 173.427 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.2 p-10 -89.61 -52.2 5.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.127 . . . . 0.0 109.306 -178.047 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.5 t -115.54 125.78 72.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 -177.041 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 41.9 t -70.28 118.73 66.79 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 108.215 -176.647 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.483 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.6 Cg_endo -72.23 142.54 37.88 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.562 1.822 . . . . 0.0 111.083 179.421 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.96 160.13 31.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.939 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.4 m-20 -72.4 144.03 48.32 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.573 1.17 . . . . 0.0 109.277 -173.346 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.3 p -110.21 176.6 4.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.051 178.442 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.26 -26.91 56.45 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.551 1.157 . . . . 0.0 109.311 -176.148 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -96.36 -47.97 5.78 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.138 . . . . 0.0 109.254 -172.049 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.7 m -124.98 147.3 29.64 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.572 0 O-C-N 124.59 1.182 . . . . 0.0 109.401 -175.55 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.432 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -105.51 145.26 31.15 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.584 1.177 . . . . 0.0 109.281 179.008 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.409 ' CD2' ' HG2' ' A' ' 43' ' ' PRO . 98.7 m-85 -116.77 127.56 54.46 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.452 1.095 . . . . 0.0 111.049 -177.749 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 52' ' ' VAL . . . . . 0.422 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 59.6 t -124.72 132.79 70.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.128 . . . . 0.0 109.28 172.585 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.4 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 21.8 m -122.38 160.2 25.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 108.312 178.252 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.5 p -158.65 148.62 19.56 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.137 . . . . 0.0 108.243 175.694 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.5 p-10 -104.88 32.9 3.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.37 -160.689 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.425 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 62.3 p -135.12 171.4 14.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.562 1.164 . . . . 0.0 110.395 175.254 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.411 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 67.9 m-20 -83.04 139.81 33.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 109.329 -171.248 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.3 mtp180 52.32 34.99 15.98 Favored 'General case' 0 C--N 1.323 -0.571 0 O-C-N 124.487 1.117 . . . . 0.0 110.241 174.626 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.425 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 24.6 p -87.37 -30.05 21.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 108.26 -177.688 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.6 p-10 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.553 1.158 . . . . 0.0 109.257 -177.956 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 89.4 mttt . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.618 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 76.5 m -120.05 165.23 14.99 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.452 1.095 . . . . 0.0 108.335 173.199 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.4 m-20 -97.31 142.29 29.37 Favored 'General case' 0 C--N 1.327 -0.393 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 -168.488 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 62.0 mtpt -78.07 178.84 7.21 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.46 1.1 . . . . 0.0 109.28 172.886 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.433 HD13 ' O ' ' A' ' 34' ' ' VAL . 55.8 tp -52.03 -38.49 57.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.245 169.828 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 85.6 t -78.57 119.83 78.76 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.128 . . . . 0.0 109.384 170.066 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.2 Cg_endo -80.13 -5.81 13.77 Favored 'Trans proline' 0 C--N 1.361 1.233 0 O-C-N 124.475 1.776 . . . . 0.0 111.023 -166.468 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -108.99 21.73 4.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.408 1.067 . . . . 0.0 109.351 179.065 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -143.83 132.69 22.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 109.379 175.835 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 50.6 p90 -115.45 159.37 21.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.364 1.04 . . . . 0.0 111.104 179.483 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 59.6 mtpt -117.9 150.31 39.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.546 1.154 . . . . 0.0 109.294 168.78 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.2 m -79.32 129.99 35.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 0.0 110.362 176.052 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.454 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 95.7 m -71.12 147.24 93.45 Favored Pre-proline 0 C--N 1.326 -0.42 0 O-C-N 124.472 1.107 . . . . 0.0 108.345 -175.06 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.416 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 79.6 Cg_endo -70.18 155.7 63.95 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.483 1.781 . . . . 0.0 110.995 173.133 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.99 133.98 55.98 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.55 1.156 . . . . 0.0 110.375 179.048 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.97 -23.71 34.98 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.482 1.114 . . . . 0.0 111.011 178.749 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.497 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 9.9 mptt -89.55 152.66 21.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.542 0.79 . . . . 0.0 109.31 176.387 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.6 t-20 -153.67 -29.05 0.13 Allowed 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.552 1.157 . . . . 0.0 109.361 -168.519 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.4 mt -91.98 154.82 18.55 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.488 1.117 . . . . 0.0 109.341 -179.128 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.414 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 77.2 m -110.39 134.37 52.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 108.325 171.67 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.41 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.2 p90 -121.0 150.25 41.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 0.0 111.001 -175.904 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.6 ptpt -133.61 140.55 47.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.423 1.077 . . . . 0.0 109.3 170.716 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.5 mtm -110.23 137.96 47.26 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.551 1.157 . . . . 0.0 111.039 -176.497 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.435 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 72.2 m-85 -113.64 168.19 9.98 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 0.0 110.966 174.458 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.416 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.5 mtt -118.78 143.78 46.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 0.0 110.983 165.136 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.3 mmm -48.65 -27.47 2.87 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.592 1.182 . . . . 0.0 111.04 -173.761 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -61.91 -75.85 0.07 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.586 1.179 . . . . 0.0 109.92 170.529 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.6 t0 -91.6 85.59 5.75 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.476 1.11 . . . . 0.0 109.363 -174.762 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.479 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.38 -19.9 52.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 109.254 175.505 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.0 m -72.7 -45.13 60.36 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.433 1.083 . . . . 0.0 110.324 -172.405 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.4 mm -125.19 125.78 25.22 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.455 1.097 . . . . 0.0 109.368 -174.354 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 64.1 Cg_endo -70.81 157.37 58.55 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.511 1.795 . . . . 0.0 111.006 178.245 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.433 ' O ' HD13 ' A' ' 6' ' ' LEU . 21.2 m -111.34 -24.61 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.437 1.086 . . . . 0.0 109.293 -163.967 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 36.3 mtpt -148.88 145.19 27.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 178.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -143.94 148.11 34.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.091 . . . . 0.0 110.224 -179.482 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.47 -164.08 27.37 Favored Glycine 0 CA--C 1.532 1.111 0 O-C-N 124.517 1.136 . . . . 0.0 111.029 -177.573 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.618 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 37.6 m -100.96 155.8 17.76 Favored 'General case' 0 C--N 1.324 -0.533 0 N-CA-C 108.274 -1.01 . . . . 0.0 108.274 179.813 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.535 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.2 tt -160.81 160.03 1.74 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.473 1.108 . . . . 0.0 109.335 171.007 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.6 p-10 -89.99 -52.04 5.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.601 1.188 . . . . 0.0 109.338 -179.35 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.7 t -115.39 124.45 71.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.445 1.091 . . . . 0.0 109.288 -176.514 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.6 t -70.08 119.91 74.71 Favored Pre-proline 0 C--N 1.326 -0.428 0 O-C-N 124.536 1.147 . . . . 0.0 108.316 -176.656 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.535 ' HD3' HD13 ' A' ' 39' ' ' ILE . 67.4 Cg_endo -73.81 144.38 34.8 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.601 1.843 . . . . 0.0 110.981 179.653 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.07 160.12 31.61 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.555 1.159 . . . . 0.0 109.339 -179.752 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.7 m-20 -73.73 145.4 45.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.352 -173.641 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.0 p -109.62 177.22 4.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 110.036 177.23 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.55 -28.09 56.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.278 -177.143 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.7 mt -94.61 -48.58 6.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 109.327 -172.225 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.8 m -124.07 146.61 29.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.105 . . . . 0.0 109.33 -175.578 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.435 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -105.94 144.53 32.54 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 109.285 179.227 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.4 m-85 -116.0 128.2 55.54 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.122 . . . . 0.0 110.974 -178.217 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 52' ' ' VAL . . . . . 0.41 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.2 t -125.45 131.78 71.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 0.0 109.216 172.919 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.414 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 19.1 m -121.03 158.05 28.64 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.443 1.09 . . . . 0.0 108.291 178.312 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.5 p -153.79 147.11 24.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 108.325 175.117 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.4 p-10 -104.15 32.57 3.91 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 -158.641 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.414 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 67.7 p -135.55 172.88 12.38 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 0.0 110.388 176.36 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 43.9 m-20 -79.96 139.04 37.19 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.602 1.189 . . . . 0.0 109.332 -172.727 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 71.9 mtp180 51.36 36.34 16.18 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.543 1.152 . . . . 0.0 110.331 171.508 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.414 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 19.5 p -88.1 -30.05 20.15 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.458 1.098 . . . . 0.0 108.368 -176.186 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.4 p-10 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.588 1.18 . . . . 0.0 109.294 -177.195 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.402 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 49.1 pttt . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.625 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 64.6 m -124.29 167.27 14.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 108.174 174.296 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.2 m-20 -95.42 140.72 29.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.232 -170.504 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.9 mttt -72.59 179.97 3.31 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.449 1.093 . . . . 0.0 109.26 174.624 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 51.9 tp -55.7 -36.65 67.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.599 1.187 . . . . 0.0 109.195 161.875 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.473 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 95.5 t -76.51 116.63 58.19 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.426 1.079 . . . . 0.0 109.33 172.092 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.473 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 50.5 Cg_exo -65.81 -18.36 57.83 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.584 1.834 . . . . 0.0 110.971 -170.103 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.415 ' H ' HG12 ' A' ' 7' ' ' VAL . 41.9 pt -109.56 24.82 3.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 -171.207 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -148.03 140.03 24.08 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.458 1.099 . . . . 0.0 109.322 176.16 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -122.79 157.46 32.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.452 1.095 . . . . 0.0 111.006 -177.844 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.4 mttt -111.87 148.89 32.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.427 1.079 . . . . 0.0 109.255 173.947 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 84.9 m -79.4 129.87 34.88 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.601 1.188 . . . . 0.0 110.374 171.874 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.466 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 97.6 m -71.16 145.5 91.21 Favored Pre-proline 0 C--N 1.323 -0.571 0 O-C-N 124.544 1.153 . . . . 0.0 108.329 -173.207 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.421 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 93.1 Cg_endo -71.04 155.14 62.17 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.469 1.773 . . . . 0.0 110.991 172.167 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -58.26 136.28 57.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.411 1.069 . . . . 0.0 110.26 178.649 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.15 -20.65 49.68 Favored Glycine 0 CA--C 1.529 0.917 0 O-C-N 124.399 1.062 . . . . 0.0 111.049 176.705 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.468 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 10.7 mptt -89.96 153.7 20.4 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.467 0.745 . . . . 0.0 109.282 177.156 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.7 t30 -152.02 -28.42 0.17 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.318 -167.41 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 26.8 mt -95.48 157.85 15.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 179.34 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.421 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 74.0 m -108.87 138.92 44.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.135 . . . . 0.0 108.333 166.743 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.2 p90 -123.32 150.26 43.83 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.421 1.076 . . . . 0.0 111.026 -177.178 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -133.01 141.95 48.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.577 1.173 . . . . 0.0 109.353 169.252 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 73.9 mtm -113.1 138.1 50.44 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.568 1.168 . . . . 0.0 111.013 -177.522 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.413 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 79.3 m-85 -112.98 165.46 12.33 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.6 1.187 . . . . 0.0 110.926 175.435 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.426 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.8 mtt -118.01 142.95 46.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.582 1.176 . . . . 0.0 110.908 165.629 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.6 mmm -48.34 -27.14 2.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 0.0 111.01 -173.623 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -60.39 -76.09 0.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.073 170.425 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.7 t0 -93.81 86.13 5.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.322 -175.109 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.474 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.58 -19.94 51.65 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.436 1.085 . . . . 0.0 109.275 175.356 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.5 m -72.25 -45.04 61.84 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.59 1.182 . . . . 0.0 110.471 -172.05 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.4 mm -125.46 126.79 25.03 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.454 1.096 . . . . 0.0 109.289 -175.514 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 58.3 Cg_endo -69.44 155.03 68.14 Favored 'Trans proline' 0 C--N 1.359 1.112 0 O-C-N 124.443 1.76 . . . . 0.0 110.942 178.729 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 29.5 m -114.0 -19.39 6.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.555 1.159 . . . . 0.0 109.261 -163.077 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 40.3 mtpt -148.11 142.88 26.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 109.38 175.287 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -145.04 144.0 30.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.425 1.078 . . . . 0.0 110.269 -178.561 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -171.47 -163.29 25.19 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.545 1.153 . . . . 0.0 110.942 -177.347 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.625 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 72.0 m -101.39 155.06 18.28 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.209 -1.034 . . . . 0.0 108.209 179.442 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.468 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.8 tt -159.95 158.2 2.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 174.338 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 19.9 p-10 -90.04 -53.6 4.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.617 1.198 . . . . 0.0 109.348 -179.409 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 63.6 t -115.73 123.27 70.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.373 -175.798 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.2 t -70.74 118.76 67.96 Favored Pre-proline 0 C--N 1.324 -0.538 0 O-C-N 124.484 1.115 . . . . 0.0 108.304 -177.306 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.468 ' HD3' HD13 ' A' ' 39' ' ' ILE . 69.3 Cg_endo -73.21 144.91 38.04 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.509 1.794 . . . . 0.0 110.976 178.179 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.06 160.56 28.62 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.564 1.165 . . . . 0.0 109.354 -179.542 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.5 m-20 -74.37 145.4 43.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.37 1.044 . . . . 0.0 109.231 -173.041 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.7 p -110.91 176.62 4.95 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.455 1.097 . . . . 0.0 110.016 177.155 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.69 -30.06 59.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 0.0 109.258 -177.383 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.3 mt -92.41 -47.81 6.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.292 -171.454 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.0 m -124.98 146.76 30.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.152 . . . . 0.0 109.291 -176.483 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.413 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.9 tttt -106.8 145.23 32.35 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.122 . . . . 0.0 109.314 178.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.6 m-85 -116.61 127.32 54.37 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 1.153 . . . . 0.0 110.976 -178.273 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 59.0 t -124.54 130.02 73.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.153 172.936 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.421 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 29.2 m -120.51 154.33 35.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.444 1.09 . . . . 0.0 108.277 178.524 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.3 p -151.87 143.8 23.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.41 1.069 . . . . 0.0 108.314 175.7 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 51.1 p-10 -100.81 33.44 2.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -158.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.411 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 70.3 p -135.91 172.57 12.81 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.379 1.049 . . . . 0.0 110.412 176.624 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.402 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 53.1 m-20 -81.65 139.94 34.68 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.571 1.17 . . . . 0.0 109.287 -172.084 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 73.9 mtp180 51.24 34.95 12.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 110.283 172.426 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.411 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 21.5 p -87.08 -30.01 21.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.59 1.181 . . . . 0.0 108.25 -177.518 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.6 p-10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 -176.658 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 48.2 pttt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.322 -0.621 . . . . 0.0 109.322 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.574 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 73.0 m -124.96 167.01 15.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 108.265 174.802 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 91.8 m-20 -95.82 142.57 27.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 109.331 -170.02 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 58.4 mtpt -79.96 179.16 7.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.571 1.169 . . . . 0.0 109.351 173.561 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.437 HD13 ' O ' ' A' ' 34' ' ' VAL . 57.9 tp -52.98 -38.27 62.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 1.156 . . . . 0.0 109.278 169.457 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 85.7 t -79.61 121.03 82.1 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.274 171.078 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 54.7 Cg_endo -80.2 -4.86 13.4 Favored 'Trans proline' 0 C--N 1.361 1.226 0 O-C-N 124.497 1.788 . . . . 0.0 111.018 -166.345 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.1 pt -110.65 21.56 5.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.578 1.174 . . . . 0.0 109.314 179.219 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.09 135.89 26.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.417 1.073 . . . . 0.0 109.29 176.794 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -122.93 157.45 32.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.569 1.168 . . . . 0.0 110.983 -178.466 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.5 mttt -114.27 149.01 36.55 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.495 1.122 . . . . 0.0 109.306 172.727 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.6 m -78.07 131.33 37.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.482 1.114 . . . . 0.0 110.385 172.844 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.459 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 95.8 m -70.78 146.16 93.02 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 108.294 -173.093 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.442 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 97.4 Cg_endo -71.09 158.1 55.96 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.463 1.77 . . . . 0.0 110.982 172.966 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.1 tt0 -57.56 134.09 55.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.45 1.094 . . . . 0.0 110.25 -179.5 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.02 -20.28 51.45 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.442 1.089 . . . . 0.0 111.091 175.532 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.521 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 10.6 mptt -90.17 152.17 21.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 0.797 . . . . 0.0 109.373 177.949 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' ASN . . . . . 0.402 ' H ' ' H ' ' A' ' 20' ' ' LEU . 19.5 t-20 -153.94 -28.12 0.13 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.394 -167.951 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.402 ' H ' ' H ' ' A' ' 19' ' ' ASN . 26.7 mt -92.68 154.89 18.07 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.527 1.142 . . . . 0.0 109.234 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.511 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 74.6 m -111.01 125.64 53.96 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.441 1.088 . . . . 0.0 108.318 173.331 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 10.6 p90 -111.9 149.59 31.65 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.469 1.106 . . . . 0.0 110.94 -175.682 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 18.1 ptpt -133.91 141.02 47.17 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.098 . . . . 0.0 109.252 169.405 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.8 mtm -110.59 137.62 48.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 111.068 -176.88 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.442 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 66.7 m-85 -113.49 169.83 8.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.622 1.201 . . . . 0.0 110.992 174.016 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.0 mtt -114.61 143.47 44.96 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.468 1.105 . . . . 0.0 110.951 163.127 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' MET . . . . . 0.401 ' HA ' HD11 ' A' ' 30' ' ' LEU . 91.4 mmm -48.17 -30.65 4.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 111.032 -172.628 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.5 t -64.14 -65.96 0.61 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 110.034 173.397 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.5 t0 -94.94 81.71 3.76 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.522 1.139 . . . . 0.0 109.234 -174.902 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.458 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -79.07 -16.59 56.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.437 1.085 . . . . 0.0 109.261 175.151 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 91.2 m -74.11 -45.07 51.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.388 -172.947 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 36.6 mm -126.54 125.2 24.44 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.313 -174.463 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 66.0 Cg_endo -70.88 157.87 57.03 Favored 'Trans proline' 0 C--N 1.359 1.1 0 O-C-N 124.515 1.797 . . . . 0.0 110.945 178.019 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.437 ' O ' HD13 ' A' ' 6' ' ' LEU . 25.0 m -113.93 -22.74 4.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.556 1.16 . . . . 0.0 109.246 -164.941 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 39.5 mtpt -148.16 145.91 28.52 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.425 1.078 . . . . 0.0 109.351 177.658 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.61 147.2 32.83 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.509 1.131 . . . . 0.0 110.327 -179.589 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.79 -164.56 29.12 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.59 1.181 . . . . 0.0 110.957 -178.448 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.574 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 80.3 m -100.48 155.19 17.97 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.266 -1.013 . . . . 0.0 108.266 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.502 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.0 tt -159.94 160.61 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.403 1.064 . . . . 0.0 109.367 170.478 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.5 p-10 -90.11 -51.67 5.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.1 . . . . 0.0 109.309 -177.943 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.5 t -115.26 125.24 72.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 109.251 -177.536 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.3 t -70.19 119.39 71.64 Favored Pre-proline 0 C--N 1.324 -0.542 0 O-C-N 124.528 1.142 . . . . 0.0 108.292 -176.494 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.502 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.1 Cg_endo -73.02 142.91 35.37 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.462 1.769 . . . . 0.0 110.964 -179.925 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.16 159.98 31.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.406 1.066 . . . . 0.0 109.288 179.899 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 97.3 m-20 -72.58 147.74 45.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.604 1.19 . . . . 0.0 109.192 -173.403 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.3 p -112.61 177.06 4.76 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.389 1.056 . . . . 0.0 110.033 178.142 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.5 mt -77.34 -24.33 50.76 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.401 1.063 . . . . 0.0 109.265 -176.329 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.8 mt -98.08 -49.23 4.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.283 -172.936 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.5 m -124.7 146.93 29.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.097 . . . . 0.0 109.298 -174.693 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.442 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -104.3 145.14 30.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.105 . . . . 0.0 109.278 179.068 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.4 m-85 -116.81 127.43 54.31 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.538 1.149 . . . . 0.0 111.08 -178.25 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.8 t -125.34 132.33 71.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 109.293 173.738 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 18.8 m -121.48 153.52 37.81 Favored 'General case' 0 C--N 1.323 -0.57 0 O-C-N 124.532 1.145 . . . . 0.0 108.371 177.59 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.8 p -148.56 143.68 26.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 108.257 172.654 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 51.2 p-10 -100.51 32.02 3.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -158.47 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 71.1 p -134.59 172.33 13.08 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.468 1.105 . . . . 0.0 110.41 175.687 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 54.8 m-20 -79.21 136.33 37.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.421 1.076 . . . . 0.0 109.298 -171.209 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.5 mtp180 52.25 33.99 13.73 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.58 1.175 . . . . 0.0 110.363 171.97 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.511 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 29.7 p -87.66 -27.14 22.64 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.459 1.1 . . . . 0.0 108.294 -178.088 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.8 p-10 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.353 -179.492 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.419 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 47.7 pttt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.666 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 65.2 m -125.31 166.74 15.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 108.328 174.3 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 90.3 m-20 -95.01 142.49 27.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.347 -170.255 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 58.4 mtpt -79.82 178.74 7.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.242 173.487 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 53.8 tp -53.11 -39.54 63.49 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.662 1.226 . . . . 0.0 109.32 169.098 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 87.0 t -77.17 120.21 80.68 Favored Pre-proline 0 C--N 1.326 -0.421 0 O-C-N 124.478 1.111 . . . . 0.0 109.364 170.374 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.4 Cg_endo -80.11 -3.66 12.8 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.546 1.814 . . . . 0.0 110.978 -166.44 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -112.2 20.6 6.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.5 1.125 . . . . 0.0 109.213 179.897 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.41 132.91 22.08 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.504 1.128 . . . . 0.0 109.35 177.22 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.8 p90 -119.12 159.03 24.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.356 1.035 . . . . 0.0 111.069 -179.202 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 97.1 mttt -115.92 150.13 37.61 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.443 1.089 . . . . 0.0 109.259 172.302 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.1 m -78.39 129.94 35.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 110.445 171.867 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.43 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 82.7 m -71.05 149.08 94.66 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.56 1.162 . . . . 0.0 108.357 -173.47 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.469 ' HD2' ' HB2' ' A' ' 38' ' ' CYS . 92.1 Cg_endo -71.82 157.9 54.18 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.531 1.806 . . . . 0.0 110.989 173.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.0 tt0 -57.96 135.46 56.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.408 1.067 . . . . 0.0 110.4 -179.847 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.79 -18.68 56.85 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.575 1.172 . . . . 0.0 111.061 174.766 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.733 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -90.62 153.4 20.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 0.788 . . . . 0.0 109.437 177.888 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.7 t30 -151.19 -30.05 0.18 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -165.524 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 26.3 mt -94.94 158.5 15.45 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.098 . . . . 0.0 109.332 179.356 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.457 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 82.3 m -109.42 139.69 44.07 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 108.287 167.39 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 15.3 p90 -123.29 150.55 43.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.558 1.161 . . . . 0.0 111.033 -177.976 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.5 ptpt -133.24 141.4 48.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.135 . . . . 0.0 109.281 169.204 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 73.9 mtm -112.24 139.02 48.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.15 . . . . 0.0 111.041 -176.536 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.41 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 74.9 m-85 -114.81 166.92 11.24 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 111.012 175.795 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.416 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.7 mtt -118.15 143.14 46.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.577 1.173 . . . . 0.0 110.974 165.149 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.8 mmm -46.83 -30.17 2.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 110.848 -173.761 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -60.07 -75.99 0.05 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.447 1.092 . . . . 0.0 110.026 171.762 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.4 t0 -91.98 85.08 5.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.209 -175.001 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.475 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.3 -20.33 51.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.389 1.055 . . . . 0.0 109.235 174.81 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 96.4 m -71.82 -44.96 63.02 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 110.371 -172.411 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.9 mm -125.89 126.32 24.85 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.574 1.171 . . . . 0.0 109.265 -175.556 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 58.5 Cg_endo -69.12 157.16 62.69 Favored 'Trans proline' 0 C--N 1.361 1.236 0 O-C-N 124.376 1.724 . . . . 0.0 110.919 178.601 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.6 m -113.32 -20.49 6.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.496 1.123 . . . . 0.0 109.24 -164.01 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 39.0 mtpt -149.51 146.35 27.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.339 176.474 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.96 146.75 32.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.391 1.057 . . . . 0.0 110.352 -179.802 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.43 -163.81 26.89 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.385 1.053 . . . . 0.0 110.987 -177.121 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.666 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 28.7 m -103.33 155.13 18.69 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 108.233 -1.025 . . . . 0.0 108.233 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.491 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.6 tt -160.73 161.2 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.232 171.515 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 40' ' ' ASP . . . . . 0.428 ' HB3' ' HE3' ' A' ' 18' ' ' LYS . 21.5 p-10 -89.96 -52.36 5.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.454 1.096 . . . . 0.0 109.33 179.747 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 67.5 t -114.94 124.44 71.6 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.557 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 -175.158 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 46.5 t -70.55 119.5 72.93 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.379 1.05 . . . . 0.0 108.363 -176.25 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.491 ' HD3' HD13 ' A' ' 39' ' ' ILE . 57.9 Cg_endo -71.93 142.69 39.35 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.488 1.783 . . . . 0.0 110.911 179.628 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.89 158.41 34.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 -179.538 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.5 m-20 -73.67 144.0 46.01 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.154 . . . . 0.0 109.227 -172.928 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.9 p -110.28 176.79 4.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.419 1.074 . . . . 0.0 109.949 177.614 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.51 -29.35 59.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 109.308 -176.956 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.3 mt -93.88 -47.97 6.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.149 . . . . 0.0 109.386 -171.554 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.9 m -124.91 146.87 29.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.415 0 O-C-N 124.431 1.082 . . . . 0.0 109.23 -175.832 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.41 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -107.78 145.29 33.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.581 1.176 . . . . 0.0 109.327 178.736 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.8 m-85 -118.19 127.87 54.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 111.055 -178.92 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.5 t -124.44 130.84 73.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 109.356 174.017 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.444 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 21.1 m -120.01 154.0 35.2 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.514 1.134 . . . . 0.0 108.349 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.0 p -150.4 143.87 25.09 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.518 1.136 . . . . 0.0 108.414 173.924 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 51.3 p-10 -101.03 32.67 3.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.3 -158.58 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 74.2 p -134.99 172.2 13.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.095 . . . . 0.0 110.459 175.266 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.419 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 52.7 m-20 -79.07 137.14 37.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.457 1.098 . . . . 0.0 109.311 -171.543 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 79.3 mtp180 51.89 33.72 12.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.435 1.084 . . . . 0.0 110.22 172.284 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.457 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 29.8 p -87.36 -27.23 22.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.12 . . . . 0.0 108.272 -177.67 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.1 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -179.368 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.401 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.64 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 58.2 m -115.05 164.92 13.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 108.222 -178.734 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 89.9 m-20 -96.51 139.96 31.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 -169.334 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.7 mttt -70.93 179.43 2.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.575 1.172 . . . . 0.0 109.253 172.47 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 44.3 tp -51.73 -40.0 59.42 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 174.692 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.496 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 33.8 t -99.74 125.19 41.38 Favored Pre-proline 0 C--N 1.327 -0.402 0 O-C-N 124.429 1.08 . . . . 0.0 109.273 174.896 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.496 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 83.0 Cg_exo -64.18 -13.88 40.47 Favored 'Trans proline' 0 C--N 1.359 1.086 0 O-C-N 124.52 1.8 . . . . 0.0 110.928 -165.3 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.452 HG12 HG12 ' A' ' 7' ' ' VAL . 19.9 pt -81.12 -3.04 6.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.567 1.167 . . . . 0.0 109.28 -165.47 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -141.56 139.6 33.22 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.402 1.064 . . . . 0.0 109.272 -179.312 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.1 p90 -117.03 159.94 21.75 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.438 1.086 . . . . 0.0 111.084 -179.75 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.4 mttt -112.77 145.35 40.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.687 1.242 . . . . 0.0 109.257 172.628 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.1 m -79.72 130.71 35.58 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.454 1.096 . . . . 0.0 110.288 174.0 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.423 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 84.1 m -70.81 144.57 90.91 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 108.264 -174.221 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.428 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 94.9 Cg_endo -73.73 155.08 49.31 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.568 1.825 . . . . 0.0 110.878 176.911 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.07 132.16 52.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 110.288 178.178 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.11 -20.72 49.68 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.543 1.152 . . . . 0.0 110.987 178.748 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.438 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 2.4 mptp? -95.48 149.88 20.92 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.527 0.78 . . . . 0.0 109.314 176.1 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.5 t-20 -135.91 -46.98 0.66 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.336 -171.606 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 57.6 mt -87.04 158.42 19.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.564 1.165 . . . . 0.0 109.343 -164.506 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 71.3 m -107.18 131.41 54.18 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.474 1.109 . . . . 0.0 108.351 173.547 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.426 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.3 p90 -121.92 151.94 40.19 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.537 1.148 . . . . 0.0 110.965 -176.621 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.9 ptpt -133.09 145.42 50.72 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.547 1.155 . . . . 0.0 109.361 170.187 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.4 mtm -115.63 137.2 52.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 0.0 110.934 -177.293 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.419 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 80.3 m-85 -112.68 167.46 10.46 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.574 1.171 . . . . 0.0 110.956 175.272 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.423 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.7 mtt -117.03 142.98 46.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 0.0 111.077 164.573 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.3 mmm -48.26 -27.49 2.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.564 1.165 . . . . 0.0 111.048 -173.826 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -61.09 -76.18 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 109.969 170.461 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.5 t0 -92.31 85.6 5.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.214 -174.769 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.471 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.39 -19.96 52.22 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.564 1.165 . . . . 0.0 109.267 175.548 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.2 m -72.39 -44.96 61.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 110.354 -172.339 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.1 mm -125.42 126.42 25.06 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 0.0 109.198 -174.935 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.9 Cg_endo -70.29 157.32 59.74 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.466 1.772 . . . . 0.0 110.992 178.461 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 28.7 m -114.32 -21.33 5.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.539 1.149 . . . . 0.0 109.251 -165.73 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 41.0 mtpt -145.55 142.52 29.24 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.49 1.119 . . . . 0.0 109.371 178.425 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -142.91 148.03 36.25 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.357 1.035 . . . . 0.0 110.303 177.148 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -174.58 -163.44 27.84 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.464 1.103 . . . . 0.0 110.898 -178.191 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.64 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 63.0 m -103.78 154.51 19.5 Favored 'General case' 0 C--N 1.324 -0.516 0 N-CA-C 108.29 -1.004 . . . . 0.0 108.29 -179.577 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.483 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.7 tt -160.06 161.08 1.56 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 171.389 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.2 p-10 -89.41 -51.45 5.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.553 1.158 . . . . 0.0 109.302 -177.805 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.2 t -115.26 126.58 72.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.525 1.14 . . . . 0.0 109.311 -177.41 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 44.3 t -70.24 119.39 71.71 Favored Pre-proline 0 C--N 1.323 -0.555 0 O-C-N 124.688 1.242 . . . . 0.0 108.304 -176.448 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.483 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.3 Cg_endo -72.14 142.13 37.44 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.439 1.757 . . . . 0.0 110.987 179.449 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.42 160.39 31.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.307 -179.919 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.1 m-20 -73.42 144.41 46.36 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.447 1.092 . . . . 0.0 109.363 -173.701 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 85.7 p -111.27 176.84 4.86 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.551 1.157 . . . . 0.0 109.931 177.913 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.55 -28.04 56.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.42 1.075 . . . . 0.0 109.253 -176.591 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.7 mt -94.81 -47.75 6.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.245 -171.822 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.1 m -125.18 147.25 29.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 0.0 109.299 -176.068 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.419 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -105.63 145.19 31.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 0.0 109.249 178.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.414 ' CD2' ' HG2' ' A' ' 43' ' ' PRO . 98.5 m-85 -116.95 128.16 54.93 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.568 1.168 . . . . 0.0 110.925 -177.871 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 52' ' ' VAL . . . . . 0.426 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.8 t -124.86 133.0 70.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.415 0 O-C-N 124.513 1.133 . . . . 0.0 109.354 172.632 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 19.5 m -122.62 158.51 29.83 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.557 1.161 . . . . 0.0 108.323 177.968 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.7 p -156.27 147.41 22.27 Favored 'General case' 0 C--N 1.323 -0.568 0 O-C-N 124.608 1.193 . . . . 0.0 108.283 175.064 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 48.6 p-10 -104.24 33.94 3.28 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.441 1.088 . . . . 0.0 109.236 -161.71 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 74.2 p -135.12 171.63 14.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.405 1.066 . . . . 0.0 110.321 175.376 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.401 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 63.2 m-20 -82.29 138.29 34.61 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.139 . . . . 0.0 109.257 -171.744 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.4 mtp180 53.48 35.02 19.61 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.421 1.076 . . . . 0.0 110.408 172.426 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 15.4 p -87.46 -30.17 20.86 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.454 1.096 . . . . 0.0 108.328 -177.723 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 50.7 p-10 . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.325 1.016 . . . . 0.0 109.346 -178.008 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 49.1 pttt . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.235 -0.654 . . . . 0.0 109.235 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.629 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 59.8 m -124.37 166.66 15.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 108.352 172.62 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 90.9 m-20 -95.74 140.81 30.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -169.563 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 99.3 mttt -71.95 179.25 3.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.347 172.665 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 37.6 tp -51.95 -40.01 60.14 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.504 1.127 . . . . 0.0 109.272 175.37 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.452 HG12 HG12 ' A' ' 9' ' ' ILE . 32.6 t -100.43 126.28 36.45 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 109.248 175.35 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.437 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 75.5 Cg_exo -64.8 -12.68 35.27 Favored 'Trans proline' 0 C--N 1.361 1.23 0 O-C-N 124.44 1.758 . . . . 0.0 110.996 -165.652 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.452 HG12 HG12 ' A' ' 7' ' ' VAL . 20.3 pt -81.83 -2.46 6.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.223 -166.441 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -143.24 139.91 30.44 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.452 1.095 . . . . 0.0 109.26 -178.882 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.5 p90 -118.5 159.88 22.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.59 1.181 . . . . 0.0 110.954 -179.575 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -111.26 146.71 36.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 109.225 173.554 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 84.8 m -79.59 129.88 34.87 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.472 1.107 . . . . 0.0 110.326 172.925 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.423 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 95.0 m -71.01 145.47 91.57 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.451 1.094 . . . . 0.0 108.368 -174.173 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.419 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 83.1 Cg_endo -72.99 155.8 52.61 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.391 1.732 . . . . 0.0 110.982 173.513 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.68 134.35 56.12 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.463 1.102 . . . . 0.0 110.196 178.808 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.54 -20.01 52.41 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.403 1.064 . . . . 0.0 111.079 177.333 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.496 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 1.7 mptp? -94.5 152.41 18.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 0.789 . . . . 0.0 109.25 177.135 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.0 t-20 -153.52 -27.8 0.14 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 109.266 -165.966 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 26.9 mt -93.22 155.05 17.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 109.362 -179.643 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 71.4 m -109.89 134.01 52.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.381 1.051 . . . . 0.0 108.314 170.27 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.409 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 19.2 p90 -121.06 151.86 39.32 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.349 1.031 . . . . 0.0 110.974 -176.973 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.2 ptpt -132.63 147.0 52.33 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.51 1.131 . . . . 0.0 109.284 170.282 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 79.4 mtp -113.83 138.22 50.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 111.005 -176.266 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.416 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 93.4 m-85 -115.98 166.37 12.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.392 1.058 . . . . 0.0 111.011 174.688 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.405 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -116.99 142.5 46.87 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.136 . . . . 0.0 111.028 165.126 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -47.34 -30.29 3.1 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.479 1.112 . . . . 0.0 111.055 -173.301 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -64.95 -66.97 0.47 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.548 1.155 . . . . 0.0 110.052 173.424 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.7 t0 -95.26 83.5 3.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.153 . . . . 0.0 109.309 -175.319 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.487 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.86 -19.19 52.6 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.496 1.122 . . . . 0.0 109.291 175.274 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.1 m -73.11 -45.51 56.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.411 -171.793 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.2 mm -125.47 125.15 25.1 Favored Pre-proline 0 C--N 1.323 -0.547 0 O-C-N 124.601 1.188 . . . . 0.0 109.317 -174.542 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.5 Cg_endo -71.89 158.45 52.78 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.445 1.761 . . . . 0.0 110.96 178.529 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 33.1 m -116.45 -20.05 5.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 -164.673 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 42.8 mtpt -144.96 142.95 30.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 178.567 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.22 146.95 33.0 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.382 1.052 . . . . 0.0 110.349 177.437 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -174.48 -164.71 29.82 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.553 1.158 . . . . 0.0 111.001 -179.401 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.629 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 72.5 m -101.46 154.46 18.8 Favored 'General case' 0 C--N 1.323 -0.571 0 N-CA-C 108.269 -1.012 . . . . 0.0 108.269 179.208 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.492 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -160.05 160.89 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.124 . . . . 0.0 109.325 170.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.8 p-10 -90.11 -51.48 5.44 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.421 1.076 . . . . 0.0 109.22 -178.801 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.2 t -115.19 126.0 72.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.523 1.139 . . . . 0.0 109.359 -176.962 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 45.4 t -70.19 121.23 82.46 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.472 1.107 . . . . 0.0 108.316 -176.041 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.492 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.7 Cg_endo -72.95 142.02 34.17 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.546 1.814 . . . . 0.0 111.0 -179.356 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.51 157.34 36.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 109.348 -179.388 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.2 m-20 -73.75 143.77 45.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.258 -173.221 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.3 p -109.63 176.76 4.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.942 178.822 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.05 -26.44 56.56 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 -176.582 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.9 mt -95.82 -48.86 5.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 109.347 -172.42 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.6 m -124.58 146.85 29.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 109.254 -175.152 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.416 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -106.23 145.47 31.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 178.466 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 99.1 m-85 -116.86 128.08 54.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 0.0 111.016 -178.162 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 52' ' ' VAL . . . . . 0.409 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 59.4 t -124.4 130.52 73.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.342 1.026 . . . . 0.0 109.272 173.763 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 20.4 m -120.25 156.8 30.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 108.328 178.84 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.2 p -153.99 146.08 23.68 Favored 'General case' 0 C--N 1.327 -0.395 0 O-C-N 124.501 1.126 . . . . 0.0 108.294 175.509 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.4 p-10 -102.46 33.11 3.27 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.457 1.098 . . . . 0.0 109.248 -158.5 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.419 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 66.4 p -136.23 172.39 13.08 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.627 1.204 . . . . 0.0 110.4 176.112 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 53.0 m-20 -81.19 140.0 35.21 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.388 1.055 . . . . 0.0 109.306 -172.199 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 76.3 mtp180 51.68 34.83 13.58 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 172.622 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.419 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 24.4 p -87.52 -30.08 20.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 108.416 -177.071 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.2 p-10 . . . . . 0 C--N 1.326 -0.425 0 O-C-N 124.537 1.148 . . . . 0.0 109.273 -177.78 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 52.9 pttt . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.338 -0.616 . . . . 0.0 109.338 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.572 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 70.1 m -123.02 166.11 15.65 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.436 1.085 . . . . 0.0 108.336 173.366 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.3 m-20 -98.4 142.54 29.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 -173.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 31.0 mmmt -90.15 -178.48 5.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.257 176.172 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 49.3 tp -49.75 -40.66 41.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.584 1.178 . . . . 0.0 109.278 178.1 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 84.6 t -74.29 119.38 76.16 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 0.0 109.19 172.955 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.6 Cg_endo -79.48 -3.87 13.25 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.544 1.812 . . . . 0.0 111.064 -167.062 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -113.36 21.37 6.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.44 1.087 . . . . 0.0 109.397 179.83 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -142.07 129.43 21.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.155 . . . . 0.0 109.224 179.136 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -117.61 154.23 31.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 110.952 173.231 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 93.5 mttt -122.85 153.4 39.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.532 1.145 . . . . 0.0 109.269 175.473 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 65.1 m -75.61 135.79 40.5 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.127 . . . . 0.0 110.411 -178.661 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.479 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 91.9 m -71.01 145.86 92.08 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.404 1.065 . . . . 0.0 108.235 -176.89 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.432 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 95.6 Cg_endo -70.35 157.05 60.41 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.484 1.781 . . . . 0.0 111.011 173.248 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.1 tt0 -57.61 132.28 52.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.275 -178.245 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.25 -19.06 56.26 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.407 1.067 . . . . 0.0 110.919 175.612 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.522 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 11.0 mptt -90.32 152.99 20.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.456 0.739 . . . . 0.0 109.276 176.554 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 18.9 t-20 -152.34 -31.12 0.15 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.469 1.106 . . . . 0.0 109.276 -167.618 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 31.6 mt -91.46 154.64 19.0 Favored 'General case' 0 C--N 1.327 -0.394 0 O-C-N 124.384 1.053 . . . . 0.0 109.334 -177.374 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.427 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 78.2 m -109.52 132.19 54.37 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.426 1.079 . . . . 0.0 108.409 172.442 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.454 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 14.9 p90 -121.8 151.79 40.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.42 1.075 . . . . 0.0 111.045 -176.816 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.8 ptpt -133.61 147.29 51.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 109.189 171.226 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 85.0 mtp -111.64 138.68 47.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.586 1.179 . . . . 0.0 110.898 -175.986 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.403 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 90.9 m-85 -115.44 166.62 11.69 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.529 1.143 . . . . 0.0 111.073 174.696 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.1 mtt -117.53 141.54 48.24 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.483 1.115 . . . . 0.0 110.988 164.008 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.9 mmm -47.67 -31.71 4.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 110.969 -172.035 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -65.18 -67.55 0.43 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.516 1.135 . . . . 0.0 110.062 173.259 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 60.8 t0 -92.21 82.07 5.0 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 -174.559 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.5 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.69 -18.55 54.18 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.49 1.119 . . . . 0.0 109.243 175.382 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 92.3 m -72.82 -45.76 56.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.39 -172.159 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.0 mm -125.54 124.93 25.05 Favored Pre-proline 0 C--N 1.326 -0.415 0 O-C-N 124.386 1.053 . . . . 0.0 109.221 -174.516 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 70.6 Cg_endo -72.46 159.37 49.33 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.496 1.787 . . . . 0.0 110.971 178.764 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 28.0 m -115.03 -21.31 5.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.583 1.177 . . . . 0.0 109.253 -162.814 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.3 mtpt -147.96 145.95 28.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.403 1.064 . . . . 0.0 109.294 176.143 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -143.64 145.25 32.33 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.551 1.157 . . . . 0.0 110.266 177.767 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.93 -164.12 27.81 Favored Glycine 0 CA--C 1.531 1.077 0 O-C-N 124.477 1.111 . . . . 0.0 110.991 -177.315 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.572 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.7 m -103.68 155.16 18.79 Favored 'General case' 0 C--N 1.324 -0.519 0 N-CA-C 108.307 -0.998 . . . . 0.0 108.307 -179.712 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.492 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.7 tt -159.76 161.56 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 168.364 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.9 p-10 -89.71 -48.88 6.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.341 1.026 . . . . 0.0 109.319 -179.407 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.8 t -114.82 127.28 72.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 109.267 -178.616 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.7 t -69.89 122.69 86.8 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.56 1.162 . . . . 0.0 108.309 -176.014 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.492 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.3 Cg_endo -72.35 140.89 34.38 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.508 1.794 . . . . 0.0 110.962 -178.644 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.59 156.71 38.5 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.544 1.153 . . . . 0.0 109.293 -179.205 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.5 m-20 -73.65 143.4 46.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.426 1.079 . . . . 0.0 109.298 -173.567 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.6 p -109.1 176.84 4.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 110.012 177.336 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.22 -25.64 55.27 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.494 1.121 . . . . 0.0 109.291 -176.983 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -96.26 -49.28 5.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.595 1.184 . . . . 0.0 109.296 -172.193 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.0 m -124.25 146.0 30.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.135 . . . . 0.0 109.334 -175.324 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.403 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -104.85 145.67 30.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 178.613 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.6 m-85 -116.96 127.46 54.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.118 . . . . 0.0 110.946 -177.925 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 52' ' ' VAL . . . . . 0.454 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.6 t -123.47 131.94 72.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 109.287 174.303 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.41 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 20.6 m -121.79 159.54 26.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 108.283 178.402 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.5 p -156.61 148.41 22.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.566 1.167 . . . . 0.0 108.265 174.625 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.4 p-10 -103.95 33.7 3.33 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 -158.747 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.405 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 61.1 p -136.37 171.42 14.51 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.104 . . . . 0.0 110.37 175.014 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 48.7 m-20 -80.14 140.0 36.58 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.539 1.149 . . . . 0.0 109.366 -172.615 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.4 mtp180 52.0 35.26 15.63 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.543 1.152 . . . . 0.0 110.307 172.257 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.427 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 24.2 p -87.43 -30.24 20.85 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.463 1.102 . . . . 0.0 108.23 -176.969 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.9 p-10 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.136 . . . . 0.0 109.341 -179.365 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 58.3 pttt . . . . . 0 N--CA 1.452 -0.363 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.634 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 55.7 m -120.57 165.81 14.5 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.498 1.124 . . . . 0.0 108.397 178.425 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.9 m-20 -96.85 143.67 27.54 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.456 1.098 . . . . 0.0 109.3 -172.657 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 59.7 mtpt -77.95 178.01 7.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 109.245 172.359 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.417 HD13 ' O ' ' A' ' 34' ' ' VAL . 54.7 tp -51.16 -37.48 46.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.438 1.086 . . . . 0.0 109.379 167.388 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 92.1 t -78.8 119.25 76.59 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.609 1.193 . . . . 0.0 109.26 171.135 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 49.4 Cg_endo -80.56 -3.99 12.73 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.411 1.743 . . . . 0.0 111.035 -165.495 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.9 pt -112.05 20.57 6.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.413 1.071 . . . . 0.0 109.356 -179.725 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -143.28 132.62 23.34 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.524 1.14 . . . . 0.0 109.285 176.727 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 54.5 p90 -116.41 157.92 24.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.977 -179.697 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 56.9 mtpt -118.18 149.88 40.34 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.483 1.114 . . . . 0.0 109.36 170.75 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.8 m -79.89 132.55 36.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.577 1.173 . . . . 0.0 110.428 171.978 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.458 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 98.9 m -70.45 148.68 95.51 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 0.0 108.283 -177.677 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.422 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 72.2 Cg_endo -73.6 157.75 48.24 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.373 1.722 . . . . 0.0 111.006 179.339 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -56.87 132.98 54.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.429 1.08 . . . . 0.0 110.263 179.374 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 93.45 -19.12 54.51 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.488 1.117 . . . . 0.0 110.999 179.619 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.422 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 3.2 mptp? -98.03 150.76 21.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 0.769 . . . . 0.0 109.36 176.386 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.7 t-20 -136.16 -50.49 0.69 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.578 1.174 . . . . 0.0 109.325 -173.651 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 41.6 mt -83.88 157.94 21.8 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.504 1.128 . . . . 0.0 109.263 -159.925 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 77.0 m -107.51 129.52 54.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.439 1.087 . . . . 0.0 108.279 178.066 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.443 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 15.9 p90 -122.15 153.62 38.5 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.542 1.151 . . . . 0.0 111.027 -177.859 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 18.4 ptpt -132.55 149.18 52.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.323 172.19 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 87.9 mtp -113.69 138.56 50.05 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.573 1.171 . . . . 0.0 111.007 -177.164 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.458 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 92.2 m-85 -116.28 168.27 10.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 110.874 173.425 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.412 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -118.36 141.32 48.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.576 1.173 . . . . 0.0 110.985 166.061 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.2 mmm -47.8 -31.38 4.86 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.561 1.163 . . . . 0.0 110.98 -171.912 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.1 t -64.5 -67.02 0.47 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.126 . . . . 0.0 109.967 172.102 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.0 t0 -93.57 81.93 4.36 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.557 1.16 . . . . 0.0 109.275 -175.615 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.471 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.21 -18.42 55.47 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 173.318 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.5 m -72.0 -45.02 62.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.433 -171.802 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 36.6 mm -127.3 125.65 24.03 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.119 . . . . 0.0 109.36 -174.782 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 71.2 Cg_endo -70.62 157.6 58.24 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.393 1.733 . . . . 0.0 111.082 177.361 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.417 ' O ' HD13 ' A' ' 6' ' ' LEU . 33.6 m -116.32 -20.87 5.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.222 -164.667 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 34.8 mtpt -144.35 145.67 32.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.552 1.157 . . . . 0.0 109.374 177.82 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -145.19 142.07 29.25 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.518 1.136 . . . . 0.0 110.271 177.639 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -171.37 -164.16 26.57 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.366 1.041 . . . . 0.0 111.014 -175.171 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.634 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 62.4 m -107.45 154.93 20.62 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 108.238 -1.023 . . . . 0.0 108.238 -177.459 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.505 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.2 tt -160.03 163.16 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 167.578 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.2 p-10 -88.15 -49.25 7.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.163 . . . . 0.0 109.313 -178.67 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.3 t -115.86 129.57 72.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 0.0 109.267 -179.773 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 51.0 t -69.22 121.62 82.57 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.088 . . . . 0.0 108.263 -174.465 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.505 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.3 Cg_endo -68.9 138.52 40.83 Favored 'Trans proline' 0 C--N 1.362 1.256 0 O-C-N 124.501 1.79 . . . . 0.0 111.08 -179.931 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.25 157.32 37.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 0.0 109.138 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.9 m-20 -71.95 142.77 49.42 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.511 1.132 . . . . 0.0 109.252 -173.554 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 89.7 p -109.13 174.36 5.9 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.563 1.165 . . . . 0.0 110.034 177.919 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.02 -25.33 58.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.613 1.195 . . . . 0.0 109.27 -175.93 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -97.19 -48.74 5.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.443 1.089 . . . . 0.0 109.273 -172.601 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.2 m -124.6 146.16 30.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 109.203 -175.302 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.458 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.8 tttt -103.7 146.38 28.68 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.581 1.176 . . . . 0.0 109.324 179.155 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.5 m-85 -118.49 126.09 51.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.139 . . . . 0.0 110.993 -178.474 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 52' ' ' VAL . . . . . 0.443 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 58.4 t -122.52 134.42 65.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.512 1.133 . . . . 0.0 109.251 172.466 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 25.3 m -122.03 161.19 23.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 108.266 178.237 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.2 p -158.19 148.4 20.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.472 1.107 . . . . 0.0 108.312 176.874 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.2 p-10 -105.51 33.79 3.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 0.0 109.266 -159.397 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.405 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 60.4 p -137.69 172.32 13.13 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.614 1.196 . . . . 0.0 110.37 176.062 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 62.8 m-20 -80.88 138.92 36.17 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.407 1.067 . . . . 0.0 109.219 -172.062 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.8 mtp180 52.32 34.7 15.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 110.281 172.564 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.405 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 19.6 p -85.93 -31.53 22.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 108.317 -177.405 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.9 p-10 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.633 1.208 . . . . 0.0 109.24 -178.988 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.428 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 51.3 pttt . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.268 -0.641 . . . . 0.0 109.268 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.632 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 70.1 m -125.74 166.94 15.88 Favored 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.56 1.163 . . . . 0.0 108.229 174.154 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -96.16 143.65 27.08 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.522 1.139 . . . . 0.0 109.346 -170.315 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 58.5 mtpt -79.95 179.52 7.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.399 1.062 . . . . 0.0 109.364 172.706 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 54.1 tp -53.56 -39.31 64.66 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 169.587 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 86.7 t -76.74 120.35 81.29 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.415 1.072 . . . . 0.0 109.273 170.348 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.9 Cg_endo -80.31 -3.85 12.8 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.415 1.745 . . . . 0.0 111.024 -166.567 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.9 pt -112.04 20.92 6.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 109.349 179.631 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.45 132.3 21.36 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.635 1.21 . . . . 0.0 109.263 177.236 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.7 p90 -118.65 159.14 24.16 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.435 1.085 . . . . 0.0 110.976 -179.11 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.2 mttt -115.63 149.71 37.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.536 1.147 . . . . 0.0 109.305 171.844 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 90.1 m -77.44 133.29 38.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.576 1.172 . . . . 0.0 110.44 173.043 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 86.0 m -70.95 149.82 94.95 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 108.305 -174.746 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.44 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 89.1 Cg_endo -72.86 155.48 53.42 Favored 'Trans proline' 0 C--N 1.362 1.271 0 O-C-N 124.474 1.776 . . . . 0.0 111.063 172.764 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.98 132.7 54.23 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.579 1.174 . . . . 0.0 110.296 179.436 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.67 -20.09 52.0 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.509 1.131 . . . . 0.0 111.081 176.27 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.449 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 12.2 mptt -91.08 149.47 21.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.43 0.723 . . . . 0.0 109.22 177.926 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.0 t-20 -136.79 -47.64 0.61 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.599 1.187 . . . . 0.0 109.34 -170.653 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 57.3 mt -85.63 156.65 20.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.212 -167.348 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 77.9 m -108.34 131.61 54.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 108.375 174.84 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.42 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.5 p90 -121.25 150.46 41.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 111.04 -175.631 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.3 ptpt -133.53 141.67 47.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.564 1.165 . . . . 0.0 109.208 171.892 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.3 mtm -111.55 137.85 48.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 111.001 -176.718 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.423 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 76.0 m-85 -113.68 168.49 9.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.556 1.16 . . . . 0.0 110.899 174.77 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.418 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.9 mtt -117.28 142.73 46.7 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.444 1.09 . . . . 0.0 110.935 164.831 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.5 mmm -46.88 -29.55 2.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 111.031 -173.969 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -60.93 -75.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.026 171.075 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.0 t0 -91.11 84.99 5.77 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.414 1.071 . . . . 0.0 109.269 -174.755 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.476 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.49 -19.81 52.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.516 1.135 . . . . 0.0 109.244 174.997 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.4 m -72.0 -45.09 62.24 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -172.253 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.6 mm -125.41 126.01 25.09 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.594 1.184 . . . . 0.0 109.325 -174.744 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 63.9 Cg_endo -70.71 157.37 58.72 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.573 1.828 . . . . 0.0 111.022 178.454 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.9 m -113.83 -22.25 4.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 -165.265 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.7 mtpt -145.74 144.56 30.41 Favored 'General case' 0 C--N 1.323 -0.573 0 O-C-N 124.461 1.1 . . . . 0.0 109.334 178.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.96 145.41 31.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 0.0 110.342 179.189 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.58 -164.51 28.16 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.444 1.09 . . . . 0.0 110.967 -177.914 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.632 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 57.9 m -102.45 154.65 18.88 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.382 -0.969 . . . . 0.0 108.382 -179.57 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.492 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -159.96 161.36 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 169.567 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.4 p-10 -89.92 -49.58 6.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.212 -178.054 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.3 t -115.2 126.98 72.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.252 -177.92 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.7 t -70.05 120.31 77.22 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.135 . . . . 0.0 108.278 -176.405 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.492 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.2 Cg_endo -72.16 141.92 36.96 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.545 1.813 . . . . 0.0 110.951 -179.937 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.78 160.12 32.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.358 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.5 m-20 -73.73 144.82 45.56 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.53 1.144 . . . . 0.0 109.239 -173.943 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.3 p -111.03 177.04 4.79 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.475 1.11 . . . . 0.0 109.914 177.035 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.51 -28.07 56.26 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.456 1.097 . . . . 0.0 109.312 -176.524 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.9 mt -95.46 -47.35 6.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 109.323 -171.645 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.5 m -124.82 146.99 29.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 0.0 109.275 -176.151 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.423 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -105.49 144.86 31.66 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.59 1.181 . . . . 0.0 109.254 179.432 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.4 ' CD2' ' HG2' ' A' ' 43' ' ' PRO . 98.0 m-85 -116.74 127.37 54.31 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.472 1.108 . . . . 0.0 110.999 -178.095 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 52' ' ' VAL . . . . . 0.42 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.0 t -124.96 132.27 71.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 173.403 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 19.1 m -121.27 158.31 28.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 108.347 178.206 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.9 p -154.58 147.52 24.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.438 1.086 . . . . 0.0 108.31 175.208 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.9 p-10 -104.8 33.03 3.78 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.39 1.056 . . . . 0.0 109.271 -159.193 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.431 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 62.8 p -135.34 170.91 15.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.583 1.177 . . . . 0.0 110.313 174.692 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.428 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 49.6 m-20 -80.2 139.64 36.65 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -171.573 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 73.3 mtp180 51.73 35.07 14.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 110.231 173.402 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.431 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 22.9 p -86.09 -30.02 22.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.552 1.157 . . . . 0.0 108.316 -176.829 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.5 p-10 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.567 1.167 . . . . 0.0 109.358 -177.558 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.404 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.265 -0.642 . . . . 0.0 109.265 . . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.613 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 60.1 m -118.92 165.02 14.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 0.0 108.192 179.841 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 92.2 m-20 -96.55 141.26 30.03 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.608 1.192 . . . . 0.0 109.349 -174.574 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.9 mmmt -87.82 -178.64 6.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.265 175.788 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 48.0 tp -49.31 -39.54 31.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.323 177.943 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 89.1 t -74.93 118.57 71.45 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 171.729 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.8 Cg_endo -79.53 -3.92 13.25 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.534 1.807 . . . . 0.0 110.984 -167.062 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.1 pt -112.95 21.32 6.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.533 1.146 . . . . 0.0 109.368 -179.902 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -142.31 130.01 21.56 Favored 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.451 1.094 . . . . 0.0 109.29 178.829 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.2 p90 -117.01 153.55 32.48 Favored 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.514 1.134 . . . . 0.0 110.927 174.304 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.6 mttt -124.1 149.82 45.74 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.564 1.165 . . . . 0.0 109.204 173.533 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 63.0 m -72.75 139.36 47.07 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.56 1.163 . . . . 0.0 110.441 178.624 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 86.4 m -70.44 152.84 95.39 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.544 1.153 . . . . 0.0 108.293 -177.065 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.455 ' HD2' ' HB2' ' A' ' 38' ' ' CYS . 85.2 Cg_endo -72.35 156.55 54.59 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.458 1.767 . . . . 0.0 110.987 173.541 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.12 129.99 44.18 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.664 1.227 . . . . 0.0 110.294 -177.517 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.55 -15.89 61.99 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 175.964 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.441 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 2.6 mptp? -95.81 149.01 21.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 109.258 177.43 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -136.33 -45.88 0.62 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.544 1.153 . . . . 0.0 109.321 -169.866 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 48.1 mt -86.65 158.5 19.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 0.0 109.313 -165.397 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.409 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 75.4 m -109.01 129.75 55.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.586 1.179 . . . . 0.0 108.331 177.412 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.3 p90 -123.16 152.26 41.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 111.07 -178.208 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.5 ptpt -132.41 148.53 52.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.403 1.064 . . . . 0.0 109.33 171.548 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 87.5 mtp -111.63 137.63 49.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 111.016 -175.602 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 91.3 m-85 -115.34 166.41 11.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.619 1.2 . . . . 0.0 110.963 174.227 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.0 mtt -117.62 141.14 48.72 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.398 1.061 . . . . 0.0 110.968 164.763 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -47.25 -31.61 3.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 0.0 110.956 -172.605 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -65.1 -67.41 0.44 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.562 1.164 . . . . 0.0 110.044 173.061 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.2 t0 -92.85 82.27 4.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 109.315 -174.648 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.501 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.74 -18.67 53.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.414 1.071 . . . . 0.0 109.394 175.252 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.7 m -73.06 -45.62 56.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 110.38 -172.457 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.3 mm -125.66 125.17 24.97 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.554 1.159 . . . . 0.0 109.238 -174.428 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.4 Cg_endo -71.98 159.08 51.21 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.403 1.739 . . . . 0.0 111.074 178.751 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 29.3 m -115.08 -21.21 5.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 109.256 -163.457 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.4 mtpt -149.05 147.19 28.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 176.095 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.68 145.08 31.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.38 1.05 . . . . 0.0 110.328 178.102 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.04 -164.83 28.26 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.504 1.128 . . . . 0.0 111.035 -176.54 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.613 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 19.0 m -107.46 155.27 20.23 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.296 -1.002 . . . . 0.0 108.296 -179.32 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.484 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.9 tt -159.98 161.45 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.462 1.101 . . . . 0.0 109.305 171.41 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.8 p-10 -89.07 -48.65 7.26 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.477 1.111 . . . . 0.0 109.31 -178.013 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.6 t -114.65 128.8 71.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 109.25 -178.806 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.0 t -69.56 121.99 84.19 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.461 1.1 . . . . 0.0 108.318 -173.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.484 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.0 Cg_endo -70.54 137.85 34.08 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.501 1.79 . . . . 0.0 110.971 -178.771 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.06 156.11 39.64 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.579 1.174 . . . . 0.0 109.232 -179.046 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.4 m-20 -73.42 142.46 46.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.457 1.098 . . . . 0.0 109.324 -174.105 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 97.1 p -110.12 176.7 4.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 110.043 178.577 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.12 -25.77 55.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.434 1.084 . . . . 0.0 109.261 -176.882 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.4 mt -96.58 -49.25 5.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 1.081 . . . . 0.0 109.227 -172.448 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.9 m -123.93 146.23 29.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.407 1.067 . . . . 0.0 109.294 -175.396 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.6 tttt -106.22 145.98 30.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.567 1.167 . . . . 0.0 109.348 178.798 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.7 m-85 -117.34 127.1 53.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 111.058 -178.507 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.9 t -123.59 129.02 74.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 109.294 174.852 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.409 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 19.1 m -120.59 159.95 24.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.591 1.182 . . . . 0.0 108.285 -178.435 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.2 p -157.41 149.04 22.08 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.541 1.151 . . . . 0.0 108.292 176.658 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.0 p-10 -104.86 32.88 3.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.297 -160.222 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.41 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 68.7 p -135.21 171.85 13.84 Favored 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.645 1.215 . . . . 0.0 110.41 175.164 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.404 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 48.9 m-20 -81.45 139.93 34.93 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.574 1.171 . . . . 0.0 109.236 -172.948 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.0 mtp180 52.34 35.13 16.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.586 1.179 . . . . 0.0 110.282 172.48 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.41 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 21.1 p -87.26 -30.09 21.17 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.56 1.163 . . . . 0.0 108.386 -178.174 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.3 p-10 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.258 -179.24 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.426 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 51.9 pttt . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.607 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 67.0 m -121.91 165.26 16.21 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.516 1.135 . . . . 0.0 108.282 174.163 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 92.6 m-20 -97.26 140.27 31.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -175.387 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 31.0 mmmt -88.8 -178.77 5.84 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.41 1.068 . . . . 0.0 109.252 176.072 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 50.7 tp -49.12 -40.4 32.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.586 1.179 . . . . 0.0 109.294 177.077 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 96.5 t -74.63 118.44 70.1 Favored Pre-proline 0 C--N 1.326 -0.431 0 O-C-N 124.5 1.125 . . . . 0.0 109.291 172.53 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 56.3 Cg_endo -79.69 -3.36 12.83 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.458 1.767 . . . . 0.0 110.974 -167.345 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.1 pt -113.77 21.88 5.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.101 . . . . 0.0 109.387 179.486 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -142.17 130.04 21.76 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 1.11 . . . . 0.0 109.322 178.845 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.9 p90 -118.77 153.78 33.87 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.621 1.201 . . . . 0.0 110.966 173.712 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 94.3 mttt -124.07 154.68 39.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.078 . . . . 0.0 109.254 176.77 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.3 m -77.4 133.06 38.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 110.454 -179.407 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.437 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 97.1 m -71.17 146.9 93.01 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.586 1.179 . . . . 0.0 108.399 -177.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.42 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 71.8 Cg_endo -68.96 156.37 65.58 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.457 1.767 . . . . 0.0 110.96 173.29 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.5 134.13 55.82 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.11 . . . . 0.0 110.326 179.612 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.92 -19.45 54.51 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.506 1.129 . . . . 0.0 111.063 177.82 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.497 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 1.8 mptp? -93.82 151.93 19.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 0.772 . . . . 0.0 109.301 176.714 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 18.7 t-20 -154.05 -28.52 0.12 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.353 1.033 . . . . 0.0 109.279 -167.097 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 24.1 mt -92.48 154.93 18.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.337 -179.486 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.499 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 82.4 m -110.56 133.91 52.87 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 108.276 172.69 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.414 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 14.5 p90 -121.48 151.58 40.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.444 1.09 . . . . 0.0 111.027 -176.38 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.6 ptpt -132.8 148.42 52.31 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.523 1.139 . . . . 0.0 109.33 169.441 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 78.9 mtp -115.07 138.1 51.26 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.482 1.113 . . . . 0.0 111.025 -176.266 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.407 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 93.9 m-85 -115.95 166.3 12.13 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.501 1.126 . . . . 0.0 110.959 174.398 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 66.8 mtt -115.17 142.96 45.96 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.131 . . . . 0.0 111.026 164.513 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.9 mmm -47.75 -30.71 4.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.083 . . . . 0.0 111.032 -173.405 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -64.96 -67.29 0.45 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.512 1.133 . . . . 0.0 109.953 173.119 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.6 t0 -93.79 82.67 4.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.087 . . . . 0.0 109.26 -174.532 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.488 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.85 -18.75 53.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 109.257 175.385 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.3 m -73.47 -45.69 52.62 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.146 . . . . 0.0 110.348 -172.075 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.6 mm -125.63 125.16 24.99 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -174.792 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.0 Cg_endo -72.05 158.78 51.66 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.518 1.799 . . . . 0.0 110.954 178.697 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 30.9 m -115.24 -19.8 6.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.443 1.089 . . . . 0.0 109.33 -163.808 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 32.7 mtpt -148.01 144.31 27.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.593 1.183 . . . . 0.0 109.323 175.757 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -142.9 147.54 35.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.3 176.603 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -174.7 -162.66 26.61 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.471 1.107 . . . . 0.0 110.978 -177.418 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.607 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 39.1 m -102.96 155.3 18.45 Favored 'General case' 0 C--N 1.326 -0.432 0 N-CA-C 108.229 -1.026 . . . . 0.0 108.229 -179.284 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.502 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.7 tt -160.02 161.69 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.501 1.126 . . . . 0.0 109.254 168.839 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.8 p-10 -89.98 -50.53 5.97 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.441 1.088 . . . . 0.0 109.315 -179.277 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.3 t -115.39 126.75 73.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.271 -177.787 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.8 t -70.2 121.44 83.13 Favored Pre-proline 0 C--N 1.323 -0.556 0 O-C-N 124.49 1.119 . . . . 0.0 108.317 -176.363 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.502 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.4 Cg_endo -73.7 142.11 31.79 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.495 1.787 . . . . 0.0 110.994 -178.784 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.79 157.6 36.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.138 . . . . 0.0 109.322 -179.458 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.6 m-20 -73.6 143.7 46.28 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.588 1.18 . . . . 0.0 109.213 -173.267 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 93.5 p -109.24 176.8 4.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.973 178.559 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.22 -26.22 55.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.163 . . . . 0.0 109.221 -176.472 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -96.18 -48.85 5.47 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 0.0 109.333 -172.308 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.4 m -124.63 146.49 30.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 109.31 -175.298 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.407 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -105.14 145.22 30.86 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 109.336 178.486 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.8 m-85 -116.54 128.43 55.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.433 1.083 . . . . 0.0 110.976 -178.07 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 52' ' ' VAL . . . . . 0.414 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.9 t -124.82 131.39 72.69 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.407 0 O-C-N 124.427 1.079 . . . . 0.0 109.316 173.738 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.41 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 16.6 m -121.17 157.8 29.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.395 1.059 . . . . 0.0 108.28 178.23 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.0 p -153.77 146.27 24.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.127 . . . . 0.0 108.225 173.42 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.1 p-10 -102.79 33.08 3.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 109.281 -159.355 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 76.4 p -134.98 171.32 14.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.403 174.15 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.426 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 48.4 m-20 -78.67 136.56 37.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.404 1.065 . . . . 0.0 109.279 -171.088 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 81.4 mtp180 51.94 33.97 12.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.264 172.882 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.499 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 30.0 p -86.06 -26.34 25.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.443 1.089 . . . . 0.0 108.42 -178.179 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 50.3 p-10 . . . . . 0 C--N 1.326 -0.425 0 O-C-N 124.574 1.171 . . . . 0.0 109.411 177.316 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.425 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 53.2 pttt . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 109.394 -0.595 . . . . 0.0 109.394 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.606 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 68.6 m -125.05 167.25 15.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.128 . . . . 0.0 108.248 174.799 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 90.3 m-20 -95.53 142.61 27.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.432 1.083 . . . . 0.0 109.327 -171.363 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 61.6 mtpt -78.74 178.99 7.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 109.209 172.243 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 56.6 tp -52.12 -39.88 60.5 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.614 1.196 . . . . 0.0 109.362 169.39 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 84.1 t -78.02 121.13 83.59 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 109.283 171.27 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.6 Cg_endo -80.05 -5.08 13.6 Favored 'Trans proline' 0 C--N 1.359 1.109 0 O-C-N 124.516 1.798 . . . . 0.0 110.933 -166.692 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.8 pt -110.23 20.88 5.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.484 1.115 . . . . 0.0 109.259 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.27 131.78 21.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 109.302 176.65 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -118.13 158.9 24.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 0.0 111.026 179.893 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 59.4 mtpt -118.07 149.19 41.42 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.291 173.269 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 90.4 m -75.86 132.89 40.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 110.35 173.639 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.462 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 92.1 m -71.31 150.55 94.24 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 108.286 -175.755 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.436 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 94.5 Cg_endo -73.23 155.08 51.85 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.425 1.75 . . . . 0.0 111.001 173.047 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -58.46 132.53 54.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.328 179.477 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.64 -14.45 64.14 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.54 1.15 . . . . 0.0 110.996 176.271 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.436 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 2.9 mptp? -96.95 149.87 21.4 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.615 0.832 . . . . 0.0 109.236 176.537 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.6 t-20 -137.09 -46.66 0.58 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 0.0 109.288 -170.703 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 53.8 mt -85.52 156.56 20.73 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.656 1.222 . . . . 0.0 109.319 -168.244 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.497 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 71.5 m -109.33 130.35 55.5 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.48 1.113 . . . . 0.0 108.277 175.295 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.414 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 17.0 p90 -120.69 151.71 39.16 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.509 1.131 . . . . 0.0 111.015 -174.768 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -133.37 144.8 49.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 109.378 171.598 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.0 mtm -113.53 137.76 51.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.398 1.061 . . . . 0.0 111.002 -177.278 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.417 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 73.1 m-85 -113.51 168.14 10.0 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.609 1.193 . . . . 0.0 111.08 173.867 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.422 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.6 mtt -117.73 142.73 46.92 Favored 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.551 1.157 . . . . 0.0 111.055 164.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -48.62 -27.24 2.69 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.507 1.129 . . . . 0.0 110.998 -173.445 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -61.35 -76.56 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 0.0 110.021 170.052 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.0 t0 -91.45 85.3 5.72 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.122 . . . . 0.0 109.248 -174.95 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.475 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.11 -19.85 53.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.427 1.079 . . . . 0.0 109.273 175.369 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.6 m -71.99 -44.95 62.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 110.41 -172.048 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.4 mm -125.77 126.12 24.91 Favored Pre-proline 0 C--N 1.323 -0.555 0 O-C-N 124.534 1.146 . . . . 0.0 109.419 -174.623 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.8 Cg_endo -70.41 157.68 58.39 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.527 1.804 . . . . 0.0 111.036 178.899 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 22.5 m -113.8 -22.73 4.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 -163.501 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.7 mtpt -148.77 146.6 28.11 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 176.92 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.59 146.76 32.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.152 . . . . 0.0 110.294 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -171.32 -164.53 27.16 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.532 1.145 . . . . 0.0 110.898 -176.845 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.606 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 77.9 m -103.71 154.7 19.26 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 108.232 -1.025 . . . . 0.0 108.232 -179.86 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.503 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.2 tt -160.05 161.43 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.31 170.278 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.3 p-10 -89.05 -50.08 6.38 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.377 1.048 . . . . 0.0 109.363 -178.162 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.6 t -115.2 128.19 72.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 109.235 -178.256 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.0 t -70.09 120.18 76.44 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.602 1.189 . . . . 0.0 108.343 -176.337 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.503 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.1 Cg_endo -71.1 141.03 38.92 Favored 'Trans proline' 0 C--N 1.362 1.257 0 O-C-N 124.367 1.72 . . . . 0.0 110.962 -179.697 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.14 159.18 34.39 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.405 1.066 . . . . 0.0 109.296 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.6 m-20 -72.71 144.11 47.79 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.448 1.093 . . . . 0.0 109.368 -173.669 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 89.9 p -110.47 176.57 4.99 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.535 1.147 . . . . 0.0 110.029 176.375 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.86 -28.47 58.18 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.39 1.056 . . . . 0.0 109.253 -177.232 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.6 mt -94.03 -48.51 6.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 1.098 . . . . 0.0 109.242 -171.529 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.2 m -124.92 146.63 30.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.273 -175.929 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.417 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 87.0 tttt -105.21 145.03 31.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.573 1.171 . . . . 0.0 109.296 179.682 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.3 m-85 -117.17 126.87 53.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.45 1.093 . . . . 0.0 111.017 -177.158 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 52' ' ' VAL . . . . . 0.414 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 58.5 t -124.52 133.37 69.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 173.596 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 18.7 m -122.3 157.58 31.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 108.337 178.088 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.2 p -153.13 147.96 26.4 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.504 1.127 . . . . 0.0 108.245 173.066 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.7 p-10 -104.15 32.22 4.12 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.546 1.154 . . . . 0.0 109.266 -159.264 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 70.6 p -134.45 171.56 14.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 110.468 173.876 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.425 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 50.0 m-20 -79.32 136.72 37.09 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.457 1.098 . . . . 0.0 109.286 -171.327 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.5 mtp180 53.17 33.93 16.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 1.167 . . . . 0.0 110.255 172.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.497 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 30.7 p -87.98 -27.46 22.06 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.603 1.189 . . . . 0.0 108.183 -177.221 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.7 p-10 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 109.217 -179.97 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 51.6 pttt . . . . . 0 CA--C 1.531 0.215 0 N-CA-C 109.257 -0.645 . . . . 0.0 109.257 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.588 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 62.2 m -124.47 165.82 17.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.566 1.166 . . . . 0.0 108.297 173.146 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 95.5 m-20 -95.62 143.86 26.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.334 -170.701 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 59.3 mtpt -80.36 179.16 7.84 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.479 1.112 . . . . 0.0 109.285 175.612 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 49.1 tp -54.16 -37.91 64.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.264 168.768 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 85.2 t -78.35 120.55 81.52 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.428 1.08 . . . . 0.0 109.294 170.069 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 56.0 Cg_endo -80.3 -3.34 12.54 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.473 1.775 . . . . 0.0 111.056 -166.314 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -112.15 20.05 6.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.538 1.149 . . . . 0.0 109.255 -179.6 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.91 136.8 25.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.578 1.174 . . . . 0.0 109.252 177.669 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -121.46 158.78 27.65 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.476 1.11 . . . . 0.0 111.017 -179.429 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 97.1 mttt -114.16 148.45 37.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 109.351 172.107 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.1 m -77.18 132.72 38.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 0.0 110.445 171.866 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.402 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 93.6 m -71.1 147.81 93.83 Favored Pre-proline 0 C--N 1.324 -0.537 0 O-C-N 124.639 1.212 . . . . 0.0 108.266 -173.738 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.421 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 84.6 Cg_endo -72.14 156.69 55.27 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.522 1.801 . . . . 0.0 110.995 172.483 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.1 tt0 -58.02 134.51 56.46 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.54 1.15 . . . . 0.0 110.334 -178.904 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.45 -19.8 53.06 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.496 1.122 . . . . 0.0 111.045 176.083 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.527 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 11.0 mptt -90.51 152.67 20.83 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.514 0.773 . . . . 0.0 109.349 177.213 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' ASN . . . . . 0.411 ' H ' ' H ' ' A' ' 20' ' ' LEU . 19.1 t-20 -154.05 -27.3 0.13 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 -166.916 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.411 ' H ' ' H ' ' A' ' 19' ' ' ASN . 37.2 mt -92.39 155.1 18.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.353 179.66 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.423 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 73.6 m -109.6 137.04 48.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 1.1 . . . . 0.0 108.28 169.372 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.411 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.1 p90 -123.25 151.42 42.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.408 1.068 . . . . 0.0 111.006 -178.096 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.7 ptpt -132.27 148.51 52.45 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.627 1.204 . . . . 0.0 109.219 169.859 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 84.9 mtp -112.81 139.51 48.37 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.527 1.142 . . . . 0.0 111.021 -176.569 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.401 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 90.9 m-85 -116.08 164.41 14.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.544 1.153 . . . . 0.0 110.987 174.276 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 66.7 mtt -117.86 141.52 48.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 110.946 164.668 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.0 mmm -47.55 -30.81 3.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 111.044 -172.595 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -61.76 -76.69 0.05 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.554 1.159 . . . . 0.0 109.871 171.047 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.8 t0 -87.7 84.16 7.1 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 0.0 109.338 -174.332 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.492 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.26 -19.38 53.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.424 1.078 . . . . 0.0 109.321 174.78 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.1 m -72.48 -45.51 59.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.442 1.089 . . . . 0.0 110.317 -171.568 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.6 mm -125.66 125.12 24.97 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.396 1.06 . . . . 0.0 109.317 -174.953 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -71.0 158.42 55.39 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.47 1.774 . . . . 0.0 111.001 178.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 31.0 m -116.0 -19.74 6.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.328 1.017 . . . . 0.0 109.318 -162.338 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 40.4 mtpt -147.51 145.11 29.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.156 . . . . 0.0 109.278 176.781 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.79 145.43 31.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.407 1.067 . . . . 0.0 110.277 178.619 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.39 -164.54 28.82 Favored Glycine 0 CA--C 1.528 0.869 0 O-C-N 124.51 1.131 . . . . 0.0 111.003 -178.433 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.588 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.9 m -101.88 155.2 18.3 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 179.617 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.509 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.5 tt -160.07 161.63 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.544 1.152 . . . . 0.0 109.222 168.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.0 p-10 -89.9 -49.53 6.56 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.498 1.124 . . . . 0.0 109.363 -179.257 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 63.2 t -115.1 128.66 72.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.601 1.188 . . . . 0.0 109.275 -178.083 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 41.9 t -70.1 121.71 83.88 Favored Pre-proline 0 C--N 1.326 -0.423 0 O-C-N 124.465 1.103 . . . . 0.0 108.181 -176.241 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.509 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.3 Cg_endo -71.93 140.96 35.92 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.45 1.763 . . . . 0.0 111.003 -178.882 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.21 156.11 39.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.468 1.105 . . . . 0.0 109.332 -178.876 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.4 m-20 -74.24 143.62 45.03 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.581 1.176 . . . . 0.0 109.242 -173.507 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 97.6 p -109.67 176.62 5.01 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.462 1.101 . . . . 0.0 109.985 176.91 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.81 -27.32 57.89 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.405 1.066 . . . . 0.0 109.278 -177.357 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -94.49 -49.04 5.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 0.0 109.269 -171.951 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.5 m -124.49 145.55 31.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 -175.905 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.401 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -106.1 146.09 30.62 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.454 1.096 . . . . 0.0 109.225 178.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 99.3 m-85 -117.31 127.74 54.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 111.064 -178.13 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 52' ' ' VAL . . . . . 0.411 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 59.7 t -122.93 131.94 72.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.138 . . . . 0.0 109.387 174.131 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.423 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 24.6 m -121.19 159.3 26.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 108.343 179.617 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.0 p -157.59 148.71 21.48 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.625 1.203 . . . . 0.0 108.285 175.404 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.1 p-10 -104.8 33.69 3.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 109.409 -158.377 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.421 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 58.3 p -137.31 172.16 13.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 0.0 110.435 175.879 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 51.6 m-20 -80.47 139.25 36.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 109.33 -172.506 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.1 mtp180 52.57 34.68 16.18 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.408 1.067 . . . . 0.0 110.291 172.572 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.421 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.0 p -87.07 -29.94 21.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.101 . . . . 0.0 108.293 -176.783 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.4 p-10 . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.407 1.067 . . . . 0.0 109.244 -178.302 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 53.5 pttt . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.25 -0.648 . . . . 0.0 109.25 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.603 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 63.8 m -120.83 167.1 12.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.154 . . . . 0.0 108.298 173.142 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -95.91 140.0 31.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.135 . . . . 0.0 109.268 -170.735 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' LYS . . . . . 0.424 ' HG2' ' HG3' ' A' ' 12' ' ' LYS . 99.4 mttt -72.42 177.82 4.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.25 172.437 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.457 HD13 ' O ' ' A' ' 34' ' ' VAL . 56.3 tp -53.65 -38.59 64.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 109.337 164.718 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 89.2 t -78.21 121.4 83.85 Favored Pre-proline 0 C--N 1.326 -0.422 0 O-C-N 124.513 1.133 . . . . 0.0 109.341 170.994 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.3 Cg_endo -80.08 -4.47 13.26 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.562 1.822 . . . . 0.0 110.884 -166.513 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.9 pt -111.94 20.5 6.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.472 1.107 . . . . 0.0 109.29 -179.664 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -145.23 138.88 26.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 109.281 177.011 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 54.8 p90 -122.77 157.78 31.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.527 1.142 . . . . 0.0 110.929 -175.75 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.424 ' HG3' ' HG2' ' A' ' 5' ' ' LYS . 98.2 mttt -110.82 148.67 31.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 109.364 173.437 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.2 m -82.09 127.95 33.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.586 1.179 . . . . 0.0 110.434 172.613 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.485 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 91.9 m -71.2 143.89 88.98 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 108.234 -173.545 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.417 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 92.9 Cg_endo -71.45 155.06 60.36 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.588 1.836 . . . . 0.0 111.025 173.319 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.88 135.01 56.81 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.537 1.148 . . . . 0.0 110.34 179.328 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.26 -21.78 44.28 Favored Glycine 0 CA--C 1.528 0.883 0 O-C-N 124.615 1.197 . . . . 0.0 110.98 178.322 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.505 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 1.8 mptp? -92.86 151.41 19.99 Favored 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.384 0.696 . . . . 0.0 109.329 177.393 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' ASN . . . . . 0.407 ' H ' ' H ' ' A' ' 20' ' ' LEU . 19.2 t-20 -153.3 -27.81 0.14 Allowed 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 -165.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.407 ' H ' ' H ' ' A' ' 19' ' ' ASN . 24.3 mt -93.83 155.04 17.42 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.561 1.163 . . . . 0.0 109.278 179.654 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.433 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 75.9 m -109.65 136.5 48.9 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.412 1.07 . . . . 0.0 108.292 170.04 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 19.5 p90 -122.28 150.75 41.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 111.01 -178.103 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.5 ptpt -131.65 148.3 52.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.59 1.181 . . . . 0.0 109.261 170.913 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 80.0 mtp -114.01 137.29 51.9 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 111.062 -175.384 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 90.2 m-85 -114.34 164.55 13.78 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.408 1.067 . . . . 0.0 110.99 175.231 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.411 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -117.78 141.65 48.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 0.0 111.047 165.0 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -47.23 -30.57 3.09 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.575 1.172 . . . . 0.0 111.078 -173.033 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.1 t -64.97 -66.74 0.5 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 109.994 173.557 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.1 t0 -95.47 83.72 3.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.564 1.165 . . . . 0.0 109.262 -175.102 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.49 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -79.0 -18.61 53.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 109.288 175.356 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 92.6 m -73.58 -45.58 52.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.458 1.099 . . . . 0.0 110.453 -171.816 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.7 mm -125.62 125.05 25.0 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.444 1.09 . . . . 0.0 109.34 -174.414 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 70.4 Cg_endo -71.91 158.09 53.51 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.394 1.734 . . . . 0.0 110.955 178.455 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.457 ' O ' HD13 ' A' ' 6' ' ' LEU . 33.8 m -116.93 -20.64 5.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.622 1.201 . . . . 0.0 109.285 -164.159 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 39.6 mtpt -143.75 142.45 30.93 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.523 1.139 . . . . 0.0 109.412 178.913 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -145.56 145.01 30.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 110.24 179.28 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.72 -164.78 29.43 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.533 1.146 . . . . 0.0 111.076 -178.98 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.603 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 77.5 m -101.86 154.97 18.44 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.221 -1.029 . . . . 0.0 108.221 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.511 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -160.06 161.2 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 0.0 109.317 168.945 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.7 p-10 -90.06 -50.67 5.87 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.502 1.127 . . . . 0.0 109.229 -179.135 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.3 t -114.49 127.76 71.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.532 1.145 . . . . 0.0 109.266 -177.031 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 37.4 t -69.99 123.9 89.64 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 0.0 108.278 -173.043 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.511 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.0 Cg_endo -73.05 139.96 30.59 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.444 1.76 . . . . 0.0 110.906 -179.051 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.54 156.3 39.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.316 -178.686 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.3 m-20 -74.9 144.19 43.43 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.466 1.104 . . . . 0.0 109.243 -174.152 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 87.3 p -111.26 176.95 4.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 0.0 110.056 178.213 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.83 -27.63 57.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 0.0 109.36 -176.979 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -95.09 -48.32 6.0 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.454 1.096 . . . . 0.0 109.244 -171.924 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 27.7 m -124.38 146.67 29.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 -175.884 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -107.82 146.04 32.79 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.484 1.115 . . . . 0.0 109.262 179.009 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.7 m-85 -117.25 126.89 53.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 111.008 -178.426 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.4 t -123.85 128.35 74.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 109.276 174.708 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.433 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 14.4 m -120.15 156.57 30.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.631 1.207 . . . . 0.0 108.261 -178.513 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.5 p -154.55 146.34 23.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 108.374 177.233 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 -102.65 32.56 3.57 Favored 'General case' 0 C--N 1.323 -0.569 0 O-C-N 124.616 1.198 . . . . 0.0 109.206 -158.643 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.423 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 68.6 p -135.47 171.95 13.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.391 1.057 . . . . 0.0 110.323 176.91 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 48.8 m-20 -81.66 140.01 34.63 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.447 1.092 . . . . 0.0 109.232 -171.549 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.6 mtp180 51.13 34.95 12.02 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.112 . . . . 0.0 110.321 173.258 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.423 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.1 p -86.1 -30.06 22.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 108.234 -177.591 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.2 p-10 . . . . . 0 C--N 1.324 -0.541 0 O-C-N 124.532 1.145 . . . . 0.0 109.33 -177.837 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.4 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 53.6 pttt . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.243 -0.651 . . . . 0.0 109.243 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.604 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 62.9 m -120.95 167.1 12.93 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.463 1.102 . . . . 0.0 108.222 173.386 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.4 m-20 -95.48 139.66 31.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.382 1.052 . . . . 0.0 109.346 -170.853 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' LYS . . . . . 0.419 ' HG2' ' HG3' ' A' ' 12' ' ' LYS . 99.6 mttt -72.06 177.82 4.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 0.0 109.308 172.186 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 49.2 tp -54.85 -37.43 66.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.266 165.187 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 90.6 t -78.11 121.16 83.58 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.391 1.057 . . . . 0.0 109.344 170.53 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.5 Cg_endo -80.17 -3.77 12.83 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.509 1.794 . . . . 0.0 110.985 -166.398 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -112.77 20.18 6.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.473 1.108 . . . . 0.0 109.323 -179.625 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -145.08 139.03 27.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 177.69 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 54.7 p90 -122.8 158.33 30.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 111.034 -175.904 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.419 ' HG3' ' HG2' ' A' ' 5' ' ' LYS . 98.0 mttt -111.33 148.52 32.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 109.332 173.346 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 84.9 m -81.97 127.66 33.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.42 1.075 . . . . 0.0 110.375 172.246 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.505 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 90.7 m -71.06 143.66 89.02 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 108.282 -172.937 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.44 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 87.9 Cg_endo -70.17 154.89 65.71 Favored 'Trans proline' 0 C--N 1.361 1.229 0 O-C-N 124.509 1.794 . . . . 0.0 110.956 173.024 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -58.6 135.7 57.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 0.0 110.311 179.89 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.32 -20.07 51.94 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.59 1.181 . . . . 0.0 110.994 177.322 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.475 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 10.8 mptt -90.06 153.1 20.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 0.75 . . . . 0.0 109.254 176.94 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 41.1 t30 -151.52 -29.17 0.18 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.375 -166.423 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.5 mt -95.55 156.71 16.21 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.416 1.072 . . . . 0.0 109.322 -179.914 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.413 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 77.7 m -108.92 138.65 44.92 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 108.31 166.853 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.6 p90 -123.15 150.49 43.22 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.43 1.082 . . . . 0.0 110.929 -178.101 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.1 ptpt -132.18 148.06 52.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 109.257 170.91 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 81.6 mtp -112.99 139.32 48.73 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.442 1.089 . . . . 0.0 110.975 -175.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.41 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 90.0 m-85 -116.25 164.86 13.88 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.514 1.134 . . . . 0.0 110.89 174.77 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.416 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.1 mtt -118.08 141.31 48.61 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.536 1.147 . . . . 0.0 111.049 164.976 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.0 mmm -47.23 -29.78 2.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 110.997 -173.055 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -62.25 -76.13 0.06 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.458 1.099 . . . . 0.0 109.992 171.013 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.7 t0 -89.26 84.78 6.5 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.481 1.113 . . . . 0.0 109.348 -174.462 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.484 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.58 -19.21 53.29 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.525 1.141 . . . . 0.0 109.254 174.99 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.8 m -72.81 -45.15 59.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.439 1.087 . . . . 0.0 110.402 -171.959 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.1 mm -125.58 125.71 25.01 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 109.276 -174.778 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.6 Cg_endo -71.2 159.09 53.09 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.576 1.829 . . . . 0.0 110.978 179.134 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 33.0 m -116.08 -19.92 6.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.585 1.178 . . . . 0.0 109.3 -163.734 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 42.3 mtpt -147.76 145.14 28.69 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.57 1.169 . . . . 0.0 109.342 177.553 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.98 146.55 31.98 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.548 1.155 . . . . 0.0 110.234 179.045 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.38 -164.88 29.37 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.502 1.126 . . . . 0.0 110.963 -179.489 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.604 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 75.9 m -101.27 154.73 18.52 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.287 -1.005 . . . . 0.0 108.287 179.273 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.504 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.3 tt -160.18 161.26 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 109.35 169.593 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.2 p-10 -90.08 -50.2 6.14 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.603 1.19 . . . . 0.0 109.335 -179.428 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.2 t -114.97 127.26 72.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.508 1.13 . . . . 0.0 109.32 -177.384 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.6 t -70.0 122.42 86.03 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 0.0 108.333 -176.115 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.504 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.8 Cg_endo -73.4 141.95 32.55 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.397 1.735 . . . . 0.0 110.998 -178.928 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.3 mttt -68.84 156.58 38.16 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.511 1.132 . . . . 0.0 109.376 -178.654 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -74.98 144.45 43.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.316 -173.407 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 89.5 p -110.18 176.95 4.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.971 177.977 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.89 -27.56 57.75 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.448 1.092 . . . . 0.0 109.35 -176.942 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -95.15 -48.36 5.97 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.602 1.188 . . . . 0.0 109.273 -171.954 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.0 m -124.26 146.43 29.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.586 1.179 . . . . 0.0 109.312 -176.001 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.41 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -106.68 145.93 31.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 109.277 178.585 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 99.0 m-85 -117.3 127.54 54.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.428 1.08 . . . . 0.0 110.889 -178.441 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 59.8 t -123.96 130.0 74.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 109.262 175.17 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.413 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 23.0 m -119.59 156.1 31.0 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.485 1.116 . . . . 0.0 108.275 179.697 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.8 p -154.04 146.0 23.57 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.617 1.198 . . . . 0.0 108.319 175.627 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 -102.88 32.45 3.68 Favored 'General case' 0 C--N 1.323 -0.57 0 O-C-N 124.467 1.104 . . . . 0.0 109.337 -158.138 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.425 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 65.5 p -135.93 171.2 14.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 110.378 176.57 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.4 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 49.6 m-20 -81.19 139.94 35.25 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.364 -171.356 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 73.3 mtp180 51.23 34.88 12.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.251 174.116 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.425 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.4 p -85.33 -29.99 24.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.097 . . . . 0.0 108.345 -178.067 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.3 p-10 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.438 1.086 . . . . 0.0 109.256 -177.635 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.475 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.654 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 63.4 m -116.87 165.64 13.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.434 1.084 . . . . 0.0 108.391 174.523 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 87.6 m-20 -94.61 140.25 30.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.133 . . . . 0.0 109.322 -168.131 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.7 mttt -70.28 178.1 3.01 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.537 1.148 . . . . 0.0 109.263 171.048 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 53.8 tp -54.21 -38.53 65.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.339 164.933 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 87.1 t -76.37 120.96 83.95 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.156 . . . . 0.0 109.229 171.062 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.8 Cg_endo -80.1 -4.16 13.08 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.455 1.766 . . . . 0.0 110.986 -166.76 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.3 pt -112.53 19.45 7.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.455 1.097 . . . . 0.0 109.301 -179.527 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -145.15 137.98 26.26 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.427 1.079 . . . . 0.0 109.237 177.414 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.5 p90 -123.67 157.25 34.29 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 0.0 110.969 -176.486 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.8 mttt -110.69 149.1 30.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.135 . . . . 0.0 109.297 173.03 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.6 m -79.18 128.31 33.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 110.37 170.44 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.439 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 81.8 m -70.84 149.3 95.06 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 108.239 -173.317 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.473 ' HD2' ' HB2' ' A' ' 38' ' ' CYS . 98.7 Cg_endo -71.76 155.68 58.09 Favored 'Trans proline' 0 C--N 1.361 1.212 0 O-C-N 124.46 1.768 . . . . 0.0 111.045 173.293 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.1 tt0 -57.84 135.64 56.88 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 110.29 -178.895 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.66 -19.63 53.6 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.461 1.101 . . . . 0.0 110.947 175.579 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.725 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -90.12 153.02 20.85 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 0.741 . . . . 0.0 109.264 178.313 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 41.3 t30 -150.98 -29.89 0.19 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.281 -164.571 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 24.7 mt -95.47 157.65 15.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.444 1.09 . . . . 0.0 109.287 179.378 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.439 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 81.2 m -108.89 138.92 44.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 108.302 167.378 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 15.5 p90 -123.31 151.23 42.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 111.027 -178.468 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.1 ptpt -133.45 142.28 48.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.59 1.181 . . . . 0.0 109.365 169.712 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.3 mtm -112.15 138.23 49.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 111.025 -176.817 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.419 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 72.1 m-85 -113.67 167.96 10.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.153 . . . . 0.0 111.043 175.128 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.414 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.1 mtt -117.9 142.62 47.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 111.031 164.906 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.3 mmm -47.86 -28.33 2.57 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.448 1.092 . . . . 0.0 110.979 -173.208 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -61.13 -75.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 109.964 171.028 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.9 t0 -91.82 85.32 5.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 109.252 -174.803 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.473 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.46 -19.99 51.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.426 1.079 . . . . 0.0 109.332 175.386 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 89.9 m -72.89 -43.84 62.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 0.0 110.381 -172.39 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 42.5 mm -124.38 124.69 25.75 Favored Pre-proline 0 C--N 1.326 -0.419 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 -176.124 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 58.5 Cg_endo -67.71 157.13 63.16 Favored 'Trans proline' 0 C--N 1.362 1.266 0 O-C-N 124.511 1.795 . . . . 0.0 110.994 176.304 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 31.0 m -114.83 -20.88 5.69 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.557 0 O-C-N 124.464 1.103 . . . . 0.0 109.339 -164.673 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 41.4 mtpt -149.43 146.26 27.35 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.439 1.087 . . . . 0.0 109.314 177.121 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.96 147.72 33.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 110.33 -179.309 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.11 -164.15 27.18 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.418 1.074 . . . . 0.0 110.933 -177.285 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.654 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 19.4 m -104.84 155.28 19.06 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 108.33 -0.989 . . . . 0.0 108.33 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.504 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.7 tt -160.85 161.26 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.456 1.097 . . . . 0.0 109.334 170.416 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 40' ' ' ASP . . . . . 0.428 ' HB3' ' HE3' ' A' ' 18' ' ' LYS . 22.1 p-10 -90.0 -51.38 5.5 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.413 1.071 . . . . 0.0 109.313 -179.505 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 67.1 t -114.03 125.31 71.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 0.0 109.356 -175.133 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 38.5 t -70.18 121.33 82.78 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 108.327 -172.687 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.504 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.0 Cg_endo -72.17 140.5 34.29 Favored 'Trans proline' 0 C--N 1.359 1.096 0 O-C-N 124.473 1.775 . . . . 0.0 110.976 179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.86 158.96 34.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 109.342 -179.551 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.5 m-20 -74.29 143.97 44.77 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.451 1.095 . . . . 0.0 109.302 -174.231 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 85.6 p -111.33 176.78 4.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.402 1.064 . . . . 0.0 109.991 178.047 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.35 -27.61 56.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.429 1.081 . . . . 0.0 109.262 -176.474 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.7 mt -95.59 -47.71 6.11 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 -171.833 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.8 m -124.97 147.08 29.66 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.391 0 O-C-N 124.384 1.052 . . . . 0.0 109.236 -175.965 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.419 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.8 tttt -107.26 145.86 32.18 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.396 1.06 . . . . 0.0 109.274 179.708 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.7 m-85 -117.49 126.67 53.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.452 1.095 . . . . 0.0 110.986 -178.133 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 58.5 t -124.81 129.24 73.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 109.324 173.637 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.439 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 12.2 m -120.98 154.88 35.4 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.527 1.142 . . . . 0.0 108.273 -178.862 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.4 p -151.07 144.04 24.59 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 0.0 108.316 175.035 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.9 p-10 -100.51 32.52 3.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.409 1.068 . . . . 0.0 109.272 -159.382 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 76.1 p -135.0 172.26 13.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.47 1.106 . . . . 0.0 110.427 175.43 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.475 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 51.6 m-20 -78.87 137.09 37.5 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 1.086 . . . . 0.0 109.354 -171.628 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 79.7 mtp180 52.47 32.93 12.19 Favored 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.53 1.144 . . . . 0.0 110.212 170.92 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.421 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 29.0 p -87.2 -27.51 22.96 Favored 'General case' 0 C--N 1.322 -0.615 0 O-C-N 124.481 1.113 . . . . 0.0 108.245 -178.235 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.2 p-10 . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.503 1.127 . . . . 0.0 109.364 -179.371 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 53.8 pttt . . . . . 0 N--CA 1.452 -0.363 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.633 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 67.5 m -122.32 166.44 14.66 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 108.271 173.828 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.3 m-20 -98.04 143.18 28.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.393 1.058 . . . . 0.0 109.244 -174.266 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.7 mmmt -90.65 -176.89 4.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 177.101 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 51.9 tp -53.12 -38.36 62.57 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 177.981 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 85.9 t -74.7 119.53 77.13 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.579 1.175 . . . . 0.0 109.447 172.912 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 56.8 Cg_endo -79.83 -4.11 13.21 Favored 'Trans proline' 0 C--N 1.358 1.052 0 O-C-N 124.528 1.804 . . . . 0.0 111.06 -166.918 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.8 pt -113.98 21.2 6.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 179.039 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -141.61 129.81 22.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.552 1.157 . . . . 0.0 109.258 179.545 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.1 p90 -116.88 153.67 32.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 111.056 171.844 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 93.7 mttt -123.08 151.18 42.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 109.299 174.219 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 77.2 m -74.73 136.9 41.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 110.312 -179.031 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.405 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 98.3 m -71.09 149.77 94.66 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 0.0 108.297 -179.141 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.409 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 90.4 Cg_endo -71.83 156.23 57.08 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.471 1.774 . . . . 0.0 110.949 174.146 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.69 130.06 44.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 110.243 -179.639 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.66 -15.92 60.34 Favored Glycine 0 CA--C 1.529 0.916 0 O-C-N 124.523 1.139 . . . . 0.0 111.046 175.86 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.426 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 2.6 mptp? -95.08 149.36 21.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.409 0.711 . . . . 0.0 109.31 176.037 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.6 t-20 -136.48 -47.73 0.63 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.548 1.155 . . . . 0.0 109.267 -170.265 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 47.6 mt -85.54 156.12 20.9 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.44 1.088 . . . . 0.0 109.341 -166.674 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.434 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 76.0 m -107.81 130.5 54.97 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.488 1.117 . . . . 0.0 108.239 176.336 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.0 p90 -121.42 151.82 39.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 111.036 -176.804 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 14.9 ptpt -132.75 148.02 52.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.559 1.162 . . . . 0.0 109.289 171.264 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 83.8 mtp -112.37 138.04 49.67 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.559 1.162 . . . . 0.0 111.014 -176.299 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 93.6 m-85 -114.97 164.33 14.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 111.03 174.475 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 66.3 mtt -117.33 142.96 46.46 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.454 1.096 . . . . 0.0 111.004 164.09 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.0 mmm -47.8 -31.32 4.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 110.967 -172.637 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -62.39 -77.3 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.421 1.075 . . . . 0.0 110.044 171.099 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.6 t0 -86.17 83.98 7.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.611 1.194 . . . . 0.0 109.278 -173.545 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.515 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.33 -19.14 54.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 175.347 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 88.9 m -73.16 -45.97 53.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.463 -171.668 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.5 mm -124.76 124.41 25.56 Favored Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.14 . . . . 0.0 109.36 -174.913 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 66.4 Cg_endo -71.99 157.77 53.91 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.484 1.781 . . . . 0.0 111.084 178.816 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 29.1 m -114.7 -20.75 5.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.144 . . . . 0.0 109.305 -161.421 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 32.2 mtpt -147.56 143.0 27.46 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.459 1.099 . . . . 0.0 109.318 174.624 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -143.72 140.64 30.1 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.499 1.124 . . . . 0.0 110.253 179.15 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -168.98 -163.72 23.48 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.461 1.101 . . . . 0.0 110.913 -175.498 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.633 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 34.9 m -105.04 155.03 19.35 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 108.296 -1.001 . . . . 0.0 108.296 -179.247 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.459 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.0 tt -159.85 161.81 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.592 1.182 . . . . 0.0 109.256 169.004 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.6 p-10 -89.43 -48.83 7.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.425 1.078 . . . . 0.0 109.319 -179.402 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.2 t -114.52 128.06 71.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.335 -178.277 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.5 t -70.14 123.18 88.33 Favored Pre-proline 0 C--N 1.324 -0.538 0 O-C-N 124.517 1.136 . . . . 0.0 108.238 -173.975 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.459 ' HD3' HD13 ' A' ' 39' ' ' ILE . 53.7 Cg_endo -71.18 139.62 35.77 Favored 'Trans proline' 0 C--N 1.359 1.086 0 O-C-N 124.603 1.843 . . . . 0.0 111.126 -178.792 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.46 156.57 39.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 109.253 -178.967 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.6 m-20 -74.55 143.61 44.42 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -173.835 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.1 p -110.25 177.32 4.74 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.502 1.126 . . . . 0.0 109.951 176.916 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -76.62 -26.66 55.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.286 -177.751 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -95.51 -49.08 5.56 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 -172.009 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.7 m -124.01 144.41 33.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.14 . . . . 0.0 109.301 -175.501 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.6 tttt -106.06 145.59 31.22 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 109.29 179.504 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.8 m-85 -116.44 127.1 54.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 111.037 -178.38 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.4 t -123.68 128.93 74.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.411 1.069 . . . . 0.0 109.256 174.423 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.434 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 14.6 m -121.34 159.65 25.64 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.5 1.125 . . . . 0.0 108.387 -179.342 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.1 p -157.08 149.95 23.59 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.567 1.167 . . . . 0.0 108.342 176.223 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.6 p-10 -105.17 33.05 3.84 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.556 1.16 . . . . 0.0 109.338 -159.044 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.423 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 60.4 p -135.29 170.73 15.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 110.37 174.407 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 50.1 m-20 -80.61 139.41 36.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.33 -172.36 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.1 mtp180 53.18 35.64 20.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.285 173.24 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.423 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.4 p -88.54 -30.51 19.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 108.338 -176.295 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.0 p-10 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.536 1.147 . . . . 0.0 109.318 -179.317 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 56.4 pttt . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.647 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 56.2 m -128.02 166.66 17.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.39 1.056 . . . . 0.0 108.208 179.167 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 80.0 m-20 -95.61 139.98 31.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 109.426 -177.755 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 31.3 mmmt -87.04 -178.76 6.34 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.542 1.152 . . . . 0.0 109.353 176.003 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 50.2 tp -49.64 -39.74 37.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.581 1.176 . . . . 0.0 109.314 177.571 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 91.0 t -74.42 118.38 69.41 Favored Pre-proline 0 C--N 1.323 -0.547 0 O-C-N 124.545 1.153 . . . . 0.0 109.383 171.804 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 56.8 Cg_endo -80.04 -2.94 12.43 Favored 'Trans proline' 0 C--N 1.358 1.067 0 O-C-N 124.573 1.828 . . . . 0.0 111.031 -166.952 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.2 pt -113.85 21.39 6.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.446 1.091 . . . . 0.0 109.299 179.571 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -142.48 129.86 21.16 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.537 1.148 . . . . 0.0 109.369 179.052 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 56.1 p90 -117.38 153.02 33.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 110.973 174.269 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.4 mttt -125.2 150.31 47.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.39 1.057 . . . . 0.0 109.302 174.283 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 72.2 m -74.99 138.81 42.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 0.0 110.354 176.48 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 93.9 m -70.59 155.8 92.87 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.395 1.06 . . . . 0.0 108.34 -176.603 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.451 ' HD2' ' HB2' ' A' ' 38' ' ' CYS . 97.6 Cg_endo -70.98 156.91 59.32 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.478 1.778 . . . . 0.0 111.009 173.641 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.94 130.63 46.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.61 1.194 . . . . 0.0 110.364 -177.697 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.62 -14.79 63.74 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.624 1.202 . . . . 0.0 111.038 175.639 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.428 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 2.7 mptp? -95.86 148.79 22.24 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.512 0.772 . . . . 0.0 109.279 177.593 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -135.0 -47.53 0.73 Allowed 'General case' 0 N--CA 1.451 -0.382 0 O-C-N 124.439 1.087 . . . . 0.0 109.34 -168.48 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 39.1 mt -87.41 159.34 18.73 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.564 1.165 . . . . 0.0 109.396 -165.76 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.431 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 72.8 m -108.38 130.85 55.2 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.579 1.175 . . . . 0.0 108.307 176.894 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.406 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 18.0 p90 -123.58 152.33 41.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 110.929 -178.345 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.1 ptpt -132.18 148.96 52.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 109.344 171.1 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 81.8 mtp -112.47 137.14 51.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 111.013 -175.573 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 92.3 m-85 -114.72 166.18 12.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.65 1.219 . . . . 0.0 110.962 174.7 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.3 mtt -117.38 141.58 48.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.083 . . . . 0.0 111.029 164.195 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.3 mmm -47.69 -31.01 4.25 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.564 1.165 . . . . 0.0 111.023 -172.738 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -64.93 -67.43 0.44 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.145 . . . . 0.0 109.997 172.937 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.8 t0 -93.62 82.9 4.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 109.201 -174.559 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.501 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.84 -18.37 54.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.367 175.301 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.6 m -73.72 -45.75 50.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.392 1.057 . . . . 0.0 110.409 -172.213 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.2 mm -125.5 125.17 25.08 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.38 1.05 . . . . 0.0 109.234 -174.69 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.8 Cg_endo -72.03 159.06 51.11 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.367 1.72 . . . . 0.0 111.093 178.831 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 32.2 m -115.16 -20.09 6.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.445 1.091 . . . . 0.0 109.223 -163.809 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 33.7 mtpt -148.44 147.22 28.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 109.346 175.788 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.84 144.88 31.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.115 . . . . 0.0 110.219 178.126 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.44 -164.73 28.42 Favored Glycine 0 CA--C 1.528 0.896 0 O-C-N 124.483 1.114 . . . . 0.0 110.932 -177.18 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.647 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 8.1 m -108.33 155.57 20.38 Favored 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.293 -1.003 . . . . 0.0 108.293 -179.722 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.478 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.5 tt -159.96 161.17 1.55 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.491 1.119 . . . . 0.0 109.339 171.89 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.3 p-10 -88.75 -48.67 7.34 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.415 1.072 . . . . 0.0 109.349 -177.717 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.1 t -114.61 127.79 71.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.525 1.14 . . . . 0.0 109.275 -179.164 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.5 t -69.73 122.36 85.6 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.453 1.095 . . . . 0.0 108.26 -173.779 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 43' ' ' PRO . . . . . 0.478 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.4 Cg_endo -70.79 138.13 33.89 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.522 1.801 . . . . 0.0 110.931 -178.634 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.0 156.23 39.44 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 -179.091 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.7 m-20 -73.51 142.6 46.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.554 1.159 . . . . 0.0 109.378 -174.082 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 93.9 p -110.82 176.67 4.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.961 178.731 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.36 -25.56 54.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.577 1.173 . . . . 0.0 109.242 -176.393 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -96.1 -49.25 5.33 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.452 1.095 . . . . 0.0 109.416 -172.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.4 m -124.23 146.12 30.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.093 . . . . 0.0 109.318 -175.287 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -106.33 146.07 30.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.446 1.091 . . . . 0.0 109.332 178.754 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.9 m-85 -117.45 127.45 54.02 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.543 1.152 . . . . 0.0 110.961 -178.51 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 52' ' ' VAL . . . . . 0.406 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.9 t -124.23 128.29 73.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 174.766 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 53' ' ' CYS . . . . . 0.431 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 18.5 m -120.27 160.6 22.65 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 108.412 -178.682 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.6 p -157.34 148.94 22.11 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.58 1.175 . . . . 0.0 108.271 177.485 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.6 p-10 -104.78 33.08 3.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.566 1.166 . . . . 0.0 109.294 -159.571 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.403 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 73.9 p -135.53 172.4 13.07 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.621 1.2 . . . . 0.0 110.425 174.898 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 43.9 m-20 -80.07 139.9 36.71 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.448 1.093 . . . . 0.0 109.318 -173.896 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.0 mtp180 52.29 35.26 16.6 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.135 . . . . 0.0 110.294 170.874 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.403 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 16.6 p -87.87 -30.01 20.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 108.32 -177.474 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.9 p-10 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 -178.453 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 97.1 mmm . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.565 0.221 . . . . 0.0 110.942 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -91.73 -177.66 4.83 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.438 1.087 . . . . 0.0 109.253 178.613 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 59.9 pttt -129.68 132.9 46.8 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.509 1.131 . . . . 0.0 109.194 173.432 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.592 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 62.6 m -126.3 173.5 9.27 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.449 1.093 . . . . 0.0 108.325 176.071 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 90.8 m-20 -96.55 140.89 30.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.551 1.157 . . . . 0.0 109.352 -170.649 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 99.5 mttt -69.58 178.42 2.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.446 1.091 . . . . 0.0 109.245 168.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 44.1 tp -54.08 -37.12 63.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.244 167.655 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 87.1 t -81.92 120.66 78.05 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.288 169.397 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 50.8 Cg_endo -80.23 -4.74 13.31 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.609 1.847 . . . . 0.0 111.108 -165.388 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.7 pt -108.19 19.69 5.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.41 1.069 . . . . 0.0 109.188 -178.565 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -145.9 136.09 23.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.267 173.557 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 53.9 p90 -115.55 160.16 20.32 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.512 1.133 . . . . 0.0 110.932 -175.434 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 56.3 mtpt -116.74 145.72 43.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.414 1.071 . . . . 0.0 109.386 170.688 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.1 m -81.06 130.23 34.92 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 110.373 171.175 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 92.5 m -70.93 150.64 95.08 Favored Pre-proline 0 C--N 1.324 -0.528 0 O-C-N 124.535 1.147 . . . . 0.0 108.411 -174.952 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.424 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 75.6 Cg_endo -70.46 156.41 61.58 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.448 1.762 . . . . 0.0 111.068 175.524 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -56.43 131.01 47.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.331 -179.42 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.15 -18.43 57.48 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.574 1.172 . . . . 0.0 111.055 177.554 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.433 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 2.5 mptp? -94.88 148.45 22.29 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.429 0.723 . . . . 0.0 109.263 176.357 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -135.6 -49.4 0.71 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.092 . . . . 0.0 109.305 -170.472 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 48.2 mt -85.16 156.91 20.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.13 . . . . 0.0 109.283 -164.263 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.413 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 73.3 m -107.46 129.27 54.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.52 1.138 . . . . 0.0 108.292 177.795 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.0 p90 -121.55 151.68 40.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.135 . . . . 0.0 110.992 -177.129 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.421 ' HE3' ' HA ' ' A' ' 60' ' ' ASN . 17.1 ptpt -131.89 148.54 52.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 109.351 172.689 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 85.2 mtp -112.37 137.63 50.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 111.016 -176.575 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 93.2 m-85 -115.81 166.62 11.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.926 172.182 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.0 mtt -115.25 143.62 44.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 110.996 163.938 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.9 mmm -48.28 -30.88 5.25 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 0.0 111.028 -172.082 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.1 t -62.35 -76.64 0.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.099 170.415 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 59.8 t0 -85.62 81.97 8.43 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.515 1.135 . . . . 0.0 109.312 -174.083 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.482 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.02 -18.14 56.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.255 174.426 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 90.2 m -73.14 -44.98 59.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.581 1.176 . . . . 0.0 110.365 -172.004 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 36.7 mm -126.33 124.81 24.51 Favored Pre-proline 0 C--N 1.323 -0.556 0 O-C-N 124.534 1.146 . . . . 0.0 109.387 -174.55 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.7 Cg_endo -71.82 158.18 53.57 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.531 1.806 . . . . 0.0 110.986 178.659 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 30.0 m -116.13 -21.9 4.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.359 1.037 . . . . 0.0 109.26 -162.955 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 40.6 mtpt -148.21 145.69 28.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.298 178.39 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -145.38 144.1 30.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 0.0 110.252 -179.443 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -169.86 -166.04 28.19 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.515 1.134 . . . . 0.0 110.965 -176.682 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.592 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 15.9 m -106.58 154.98 20.11 Favored 'General case' 0 C--N 1.324 -0.519 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 179.888 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.479 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.6 tt -160.04 161.78 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.596 1.185 . . . . 0.0 109.236 170.583 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.5 p-10 -89.04 -48.56 7.33 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.59 1.181 . . . . 0.0 109.283 -178.823 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.0 t -114.5 128.67 71.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.243 -178.766 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.5 t -69.9 122.88 87.43 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 108.217 -173.55 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.479 ' HD3' HD13 ' A' ' 39' ' ' ILE . 46.7 Cg_endo -70.11 137.9 35.48 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.463 1.77 . . . . 0.0 110.931 -178.617 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.21 156.23 39.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 -179.287 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.2 m-20 -73.34 142.29 47.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.526 1.141 . . . . 0.0 109.316 -174.204 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 91.5 p -110.2 176.51 5.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.553 1.158 . . . . 0.0 110.035 177.781 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.04 -24.41 55.17 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.492 1.12 . . . . 0.0 109.385 -176.654 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.5 mt -96.97 -49.35 5.06 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.501 1.125 . . . . 0.0 109.339 -172.503 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.4 m -124.75 145.83 31.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.568 1.168 . . . . 0.0 109.281 -175.175 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -106.02 145.84 30.87 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.564 1.165 . . . . 0.0 109.364 179.143 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.7 m-85 -117.01 128.12 54.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 111.095 -178.309 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 55.7 t -124.5 130.21 73.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.121 . . . . 0.0 109.312 173.728 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.413 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 19.8 m -121.51 159.93 25.29 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.49 1.119 . . . . 0.0 108.218 -179.101 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.1 p -158.01 148.81 20.82 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.528 1.143 . . . . 0.0 108.289 177.062 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.3 p-10 -104.84 33.71 3.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -160.431 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.426 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 62.1 p -135.07 170.84 15.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 110.333 175.566 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 49.2 m-20 -80.75 137.68 36.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.397 1.06 . . . . 0.0 109.261 -171.176 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.1 mtp180 52.5 35.32 17.43 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 110.382 173.125 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.426 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 23.4 p -86.23 -29.83 22.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.648 1.217 . . . . 0.0 108.28 -177.302 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.421 ' HA ' ' HE3' ' A' ' 23' ' ' LYS . 51.1 p-10 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.549 1.155 . . . . 0.0 109.347 -177.776 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 0' ' ' MET . . . . . 0.403 ' HB3' ' HB2' ' A' ' 14' ' ' CYS . 37.7 mmt . . . . . 0 N--CA 1.451 -0.388 0 CA-C-O 120.44 0.162 . . . . 0.0 110.974 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.1 mp -75.14 -177.85 3.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.557 1.161 . . . . 0.0 109.307 -173.271 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.411 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 16.7 ptmt -130.76 125.06 32.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 173.54 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.643 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 58.0 m -118.58 164.98 14.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.362 1.039 . . . . 0.0 108.391 -177.192 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 91.1 m-20 -95.43 140.04 30.86 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.13 . . . . 0.0 109.31 -170.069 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.0 mttt -69.78 179.35 2.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.418 1.074 . . . . 0.0 109.362 171.172 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 51.3 tp -54.39 -36.35 63.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 165.7 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.408 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 92.6 t -78.8 116.52 60.38 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.148 . . . . 0.0 109.254 171.015 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.408 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 51.2 Cg_exo -66.04 -18.51 56.93 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.502 1.79 . . . . 0.0 111.035 -169.407 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.9 pt -106.63 23.5 2.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.328 -171.444 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -146.37 137.45 24.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 173.441 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.8 p90 -117.62 157.75 25.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.555 1.159 . . . . 0.0 111.049 -176.493 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.4 mttt -113.48 145.41 41.23 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.566 1.166 . . . . 0.0 109.408 168.166 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 88.5 m -76.96 132.68 39.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.378 1.049 . . . . 0.0 110.428 170.636 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.454 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 92.2 m -70.43 149.32 95.68 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 108.272 -173.767 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.432 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 89.8 Cg_endo -74.85 156.89 43.67 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.43 1.752 . . . . 0.0 111.117 177.184 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.76 131.58 49.66 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.551 1.157 . . . . 0.0 110.303 179.622 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.3 -18.51 57.34 Favored Glycine 0 CA--C 1.531 1.091 0 O-C-N 124.453 1.095 . . . . 0.0 111.045 177.338 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.432 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 2.5 mptp? -96.48 149.78 21.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.606 0.827 . . . . 0.0 109.329 177.808 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.4 t-20 -135.73 -46.96 0.67 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.607 1.192 . . . . 0.0 109.307 -170.095 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 55.3 mt -87.4 160.03 18.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.437 1.086 . . . . 0.0 109.211 -165.317 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.4 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 71.2 m -107.99 132.92 53.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 108.327 174.339 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.422 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.4 p90 -122.54 151.78 41.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.595 1.184 . . . . 0.0 111.01 -177.297 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.0 ptpt -132.8 143.92 49.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.134 . . . . 0.0 109.218 169.506 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.5 mtm -112.56 137.93 50.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.092 . . . . 0.0 111.038 -178.356 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.432 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 80.3 m-85 -112.68 168.57 9.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 110.996 174.324 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.403 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -116.5 142.84 46.35 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.568 1.167 . . . . 0.0 111.027 164.281 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.1 mmm -47.31 -30.03 2.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.633 1.208 . . . . 0.0 111.1 -173.692 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -64.24 -66.79 0.5 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.519 1.137 . . . . 0.0 110.022 173.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.6 t0 -96.37 83.63 3.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 109.31 -175.876 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.471 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.78 -19.87 51.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 0.0 109.331 175.049 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.8 m -72.03 -44.98 62.51 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.493 1.12 . . . . 0.0 110.411 -172.454 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.7 mm -125.77 126.15 24.91 Favored Pre-proline 0 C--N 1.326 -0.426 0 O-C-N 124.527 1.142 . . . . 0.0 109.312 -175.173 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.8 Cg_endo -70.09 157.53 59.45 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.537 1.809 . . . . 0.0 111.045 178.151 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 27.6 m -113.82 -21.58 5.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.402 1.064 . . . . 0.0 109.206 -164.336 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 41.9 mtpt -148.97 146.44 27.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.573 1.171 . . . . 0.0 109.406 177.557 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.82 146.72 32.23 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.519 1.137 . . . . 0.0 110.352 179.803 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.7 -164.37 28.03 Favored Glycine 0 CA--C 1.533 1.157 0 O-C-N 124.575 1.172 . . . . 0.0 110.986 -177.495 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.643 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 33.7 m -104.71 154.86 19.45 Favored 'General case' 0 C--N 1.324 -0.513 0 N-CA-C 108.214 -1.032 . . . . 0.0 108.214 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.483 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.9 tt -160.03 161.1 1.56 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.508 1.13 . . . . 0.0 109.284 173.427 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.2 p-10 -89.61 -52.2 5.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.127 . . . . 0.0 109.306 -178.047 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.5 t -115.54 125.78 72.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 -177.041 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 41.9 t -70.28 118.73 66.79 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 108.215 -176.647 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.483 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.6 Cg_endo -72.23 142.54 37.88 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.562 1.822 . . . . 0.0 111.083 179.421 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.96 160.13 31.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.939 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.4 m-20 -72.4 144.03 48.32 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.573 1.17 . . . . 0.0 109.277 -173.346 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.3 p -110.21 176.6 4.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.051 178.442 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.26 -26.91 56.45 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.551 1.157 . . . . 0.0 109.311 -176.148 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -96.36 -47.97 5.78 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.138 . . . . 0.0 109.254 -172.049 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.7 m -124.98 147.3 29.64 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.572 0 O-C-N 124.59 1.182 . . . . 0.0 109.401 -175.55 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.432 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -105.51 145.26 31.15 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.584 1.177 . . . . 0.0 109.281 179.008 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.409 ' CD2' ' HG2' ' A' ' 43' ' ' PRO . 98.7 m-85 -116.77 127.56 54.46 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.452 1.095 . . . . 0.0 111.049 -177.749 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 52' ' ' VAL . . . . . 0.422 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 59.6 t -124.72 132.79 70.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.128 . . . . 0.0 109.28 172.585 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.4 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 21.8 m -122.38 160.2 25.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 108.312 178.252 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.5 p -158.65 148.62 19.56 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.137 . . . . 0.0 108.243 175.694 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.5 p-10 -104.88 32.9 3.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.37 -160.689 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.425 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 62.3 p -135.12 171.4 14.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.562 1.164 . . . . 0.0 110.395 175.254 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.411 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 67.9 m-20 -83.04 139.81 33.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 109.329 -171.248 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.3 mtp180 52.32 34.99 15.98 Favored 'General case' 0 C--N 1.323 -0.571 0 O-C-N 124.487 1.117 . . . . 0.0 110.241 174.626 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.425 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 24.6 p -87.37 -30.05 21.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 108.26 -177.688 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.6 p-10 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.553 1.158 . . . . 0.0 109.257 -177.956 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 98.2 mtp . . . . . 0 N--CA 1.452 -0.325 0 CA-C-O 120.525 0.202 . . . . 0.0 111.077 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.41 HD12 ' O ' ' A' ' 19' ' ' ASN . 89.6 mt -79.8 -176.64 5.52 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.153 . . . . 0.0 109.36 -170.011 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 89.4 mttt -124.63 126.39 45.68 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.487 1.117 . . . . 0.0 109.326 179.316 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.618 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 76.5 m -120.05 165.23 14.99 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.452 1.095 . . . . 0.0 108.335 173.199 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.4 m-20 -97.31 142.29 29.37 Favored 'General case' 0 C--N 1.327 -0.393 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 -168.488 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 62.0 mtpt -78.07 178.84 7.21 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.46 1.1 . . . . 0.0 109.28 172.886 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.433 HD13 ' O ' ' A' ' 34' ' ' VAL . 55.8 tp -52.03 -38.49 57.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.245 169.828 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 85.6 t -78.57 119.83 78.76 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.128 . . . . 0.0 109.384 170.066 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.2 Cg_endo -80.13 -5.81 13.77 Favored 'Trans proline' 0 C--N 1.361 1.233 0 O-C-N 124.475 1.776 . . . . 0.0 111.023 -166.468 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -108.99 21.73 4.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.408 1.067 . . . . 0.0 109.351 179.065 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -143.83 132.69 22.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 109.379 175.835 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 50.6 p90 -115.45 159.37 21.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.364 1.04 . . . . 0.0 111.104 179.483 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 59.6 mtpt -117.9 150.31 39.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.546 1.154 . . . . 0.0 109.294 168.78 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.2 m -79.32 129.99 35.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 0.0 110.362 176.052 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.454 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 95.7 m -71.12 147.24 93.45 Favored Pre-proline 0 C--N 1.326 -0.42 0 O-C-N 124.472 1.107 . . . . 0.0 108.345 -175.06 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.416 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 79.6 Cg_endo -70.18 155.7 63.95 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.483 1.781 . . . . 0.0 110.995 173.133 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.99 133.98 55.98 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.55 1.156 . . . . 0.0 110.375 179.048 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.97 -23.71 34.98 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.482 1.114 . . . . 0.0 111.011 178.749 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.497 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 9.9 mptt -89.55 152.66 21.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.542 0.79 . . . . 0.0 109.31 176.387 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' ASN . . . . . 0.41 ' O ' HD12 ' A' ' 1' ' ' LEU . 19.6 t-20 -153.67 -29.05 0.13 Allowed 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.552 1.157 . . . . 0.0 109.361 -168.519 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.4 mt -91.98 154.82 18.55 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.488 1.117 . . . . 0.0 109.341 -179.128 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.414 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 77.2 m -110.39 134.37 52.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 108.325 171.67 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.41 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.2 p90 -121.0 150.25 41.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 0.0 111.001 -175.904 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.6 ptpt -133.61 140.55 47.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.423 1.077 . . . . 0.0 109.3 170.716 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.5 mtm -110.23 137.96 47.26 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.551 1.157 . . . . 0.0 111.039 -176.497 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.435 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 72.2 m-85 -113.64 168.19 9.98 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 0.0 110.966 174.458 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.416 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.5 mtt -118.78 143.78 46.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 0.0 110.983 165.136 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.3 mmm -48.65 -27.47 2.87 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.592 1.182 . . . . 0.0 111.04 -173.761 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -61.91 -75.85 0.07 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.586 1.179 . . . . 0.0 109.92 170.529 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.6 t0 -91.6 85.59 5.75 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.476 1.11 . . . . 0.0 109.363 -174.762 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.479 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.38 -19.9 52.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 109.254 175.505 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.0 m -72.7 -45.13 60.36 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.433 1.083 . . . . 0.0 110.324 -172.405 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.4 mm -125.19 125.78 25.22 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.455 1.097 . . . . 0.0 109.368 -174.354 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 64.1 Cg_endo -70.81 157.37 58.55 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.511 1.795 . . . . 0.0 111.006 178.245 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.433 ' O ' HD13 ' A' ' 6' ' ' LEU . 21.2 m -111.34 -24.61 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.437 1.086 . . . . 0.0 109.293 -163.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 36.3 mtpt -148.88 145.19 27.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 178.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -143.94 148.11 34.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.091 . . . . 0.0 110.224 -179.482 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.47 -164.08 27.37 Favored Glycine 0 CA--C 1.532 1.111 0 O-C-N 124.517 1.136 . . . . 0.0 111.029 -177.573 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.618 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 37.6 m -100.96 155.8 17.76 Favored 'General case' 0 C--N 1.324 -0.533 0 N-CA-C 108.274 -1.01 . . . . 0.0 108.274 179.813 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.535 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.2 tt -160.81 160.03 1.74 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.473 1.108 . . . . 0.0 109.335 171.007 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.6 p-10 -89.99 -52.04 5.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.601 1.188 . . . . 0.0 109.338 -179.35 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.7 t -115.39 124.45 71.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.445 1.091 . . . . 0.0 109.288 -176.514 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.6 t -70.08 119.91 74.71 Favored Pre-proline 0 C--N 1.326 -0.428 0 O-C-N 124.536 1.147 . . . . 0.0 108.316 -176.656 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.535 ' HD3' HD13 ' A' ' 39' ' ' ILE . 67.4 Cg_endo -73.81 144.38 34.8 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.601 1.843 . . . . 0.0 110.981 179.653 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.07 160.12 31.61 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.555 1.159 . . . . 0.0 109.339 -179.752 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.7 m-20 -73.73 145.4 45.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.352 -173.641 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.0 p -109.62 177.22 4.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 110.036 177.23 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.55 -28.09 56.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.278 -177.143 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.7 mt -94.61 -48.58 6.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 109.327 -172.225 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.8 m -124.07 146.61 29.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.105 . . . . 0.0 109.33 -175.578 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.435 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -105.94 144.53 32.54 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 109.285 179.227 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.4 m-85 -116.0 128.2 55.54 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.122 . . . . 0.0 110.974 -178.217 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 52' ' ' VAL . . . . . 0.41 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.2 t -125.45 131.78 71.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 0.0 109.216 172.919 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.414 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 19.1 m -121.03 158.05 28.64 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.443 1.09 . . . . 0.0 108.291 178.312 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.5 p -153.79 147.11 24.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 108.325 175.117 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.4 p-10 -104.15 32.57 3.91 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 -158.641 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.414 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 67.7 p -135.55 172.88 12.38 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 0.0 110.388 176.36 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 43.9 m-20 -79.96 139.04 37.19 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.602 1.189 . . . . 0.0 109.332 -172.727 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 71.9 mtp180 51.36 36.34 16.18 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.543 1.152 . . . . 0.0 110.331 171.508 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.414 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 19.5 p -88.1 -30.05 20.15 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.458 1.098 . . . . 0.0 108.368 -176.186 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.4 p-10 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.588 1.18 . . . . 0.0 109.294 -177.195 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 66.4 mtt . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.458 0.171 . . . . 0.0 110.967 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 87.4 mt -85.13 -177.51 6.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.605 1.191 . . . . 0.0 109.284 -176.027 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.402 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 49.1 pttt -131.15 133.92 46.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 176.173 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.625 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 64.6 m -124.29 167.27 14.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 108.174 174.296 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.2 m-20 -95.42 140.72 29.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.232 -170.504 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.9 mttt -72.59 179.97 3.31 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.449 1.093 . . . . 0.0 109.26 174.624 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 51.9 tp -55.7 -36.65 67.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.599 1.187 . . . . 0.0 109.195 161.875 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.473 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 95.5 t -76.51 116.63 58.19 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.426 1.079 . . . . 0.0 109.33 172.092 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.473 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 50.5 Cg_exo -65.81 -18.36 57.83 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.584 1.834 . . . . 0.0 110.971 -170.103 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.415 ' H ' HG12 ' A' ' 7' ' ' VAL . 41.9 pt -109.56 24.82 3.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 -171.207 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -148.03 140.03 24.08 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.458 1.099 . . . . 0.0 109.322 176.16 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -122.79 157.46 32.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.452 1.095 . . . . 0.0 111.006 -177.844 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.4 mttt -111.87 148.89 32.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.427 1.079 . . . . 0.0 109.255 173.947 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 84.9 m -79.4 129.87 34.88 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.601 1.188 . . . . 0.0 110.374 171.874 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.466 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 97.6 m -71.16 145.5 91.21 Favored Pre-proline 0 C--N 1.323 -0.571 0 O-C-N 124.544 1.153 . . . . 0.0 108.329 -173.207 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.421 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 93.1 Cg_endo -71.04 155.14 62.17 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.469 1.773 . . . . 0.0 110.991 172.167 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -58.26 136.28 57.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.411 1.069 . . . . 0.0 110.26 178.649 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.15 -20.65 49.68 Favored Glycine 0 CA--C 1.529 0.917 0 O-C-N 124.399 1.062 . . . . 0.0 111.049 176.705 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.468 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 10.7 mptt -89.96 153.7 20.4 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.467 0.745 . . . . 0.0 109.282 177.156 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.7 t30 -152.02 -28.42 0.17 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.318 -167.41 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 26.8 mt -95.48 157.85 15.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 179.34 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.421 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 74.0 m -108.87 138.92 44.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.135 . . . . 0.0 108.333 166.743 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.2 p90 -123.32 150.26 43.83 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.421 1.076 . . . . 0.0 111.026 -177.178 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -133.01 141.95 48.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.577 1.173 . . . . 0.0 109.353 169.252 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 73.9 mtm -113.1 138.1 50.44 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.568 1.168 . . . . 0.0 111.013 -177.522 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.413 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 79.3 m-85 -112.98 165.46 12.33 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.6 1.187 . . . . 0.0 110.926 175.435 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.426 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.8 mtt -118.01 142.95 46.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.582 1.176 . . . . 0.0 110.908 165.629 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.6 mmm -48.34 -27.14 2.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 0.0 111.01 -173.623 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -60.39 -76.09 0.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.073 170.425 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.7 t0 -93.81 86.13 5.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.322 -175.109 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.474 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.58 -19.94 51.65 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.436 1.085 . . . . 0.0 109.275 175.356 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.5 m -72.25 -45.04 61.84 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.59 1.182 . . . . 0.0 110.471 -172.05 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.4 mm -125.46 126.79 25.03 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.454 1.096 . . . . 0.0 109.289 -175.514 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 58.3 Cg_endo -69.44 155.03 68.14 Favored 'Trans proline' 0 C--N 1.359 1.112 0 O-C-N 124.443 1.76 . . . . 0.0 110.942 178.729 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 29.5 m -114.0 -19.39 6.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.555 1.159 . . . . 0.0 109.261 -163.077 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 40.3 mtpt -148.11 142.88 26.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 109.38 175.287 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -145.04 144.0 30.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.425 1.078 . . . . 0.0 110.269 -178.561 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -171.47 -163.29 25.19 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.545 1.153 . . . . 0.0 110.942 -177.347 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.625 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 72.0 m -101.39 155.06 18.28 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.209 -1.034 . . . . 0.0 108.209 179.442 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.468 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.8 tt -159.95 158.2 2.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 174.338 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 19.9 p-10 -90.04 -53.6 4.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.617 1.198 . . . . 0.0 109.348 -179.409 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 63.6 t -115.73 123.27 70.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.373 -175.798 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.2 t -70.74 118.76 67.96 Favored Pre-proline 0 C--N 1.324 -0.538 0 O-C-N 124.484 1.115 . . . . 0.0 108.304 -177.306 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.468 ' HD3' HD13 ' A' ' 39' ' ' ILE . 69.3 Cg_endo -73.21 144.91 38.04 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.509 1.794 . . . . 0.0 110.976 178.179 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.06 160.56 28.62 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.564 1.165 . . . . 0.0 109.354 -179.542 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.5 m-20 -74.37 145.4 43.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.37 1.044 . . . . 0.0 109.231 -173.041 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.7 p -110.91 176.62 4.95 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.455 1.097 . . . . 0.0 110.016 177.155 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.69 -30.06 59.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 0.0 109.258 -177.383 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.3 mt -92.41 -47.81 6.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.292 -171.454 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.0 m -124.98 146.76 30.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.152 . . . . 0.0 109.291 -176.483 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.413 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.9 tttt -106.8 145.23 32.35 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.122 . . . . 0.0 109.314 178.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.6 m-85 -116.61 127.32 54.37 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 1.153 . . . . 0.0 110.976 -178.273 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 59.0 t -124.54 130.02 73.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.153 172.936 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.421 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 29.2 m -120.51 154.33 35.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.444 1.09 . . . . 0.0 108.277 178.524 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.3 p -151.87 143.8 23.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.41 1.069 . . . . 0.0 108.314 175.7 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 51.1 p-10 -100.81 33.44 2.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -158.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.411 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 70.3 p -135.91 172.57 12.81 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.379 1.049 . . . . 0.0 110.412 176.624 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.402 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 53.1 m-20 -81.65 139.94 34.68 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.571 1.17 . . . . 0.0 109.287 -172.084 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 73.9 mtp180 51.24 34.95 12.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 110.283 172.426 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.411 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 21.5 p -87.08 -30.01 21.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.59 1.181 . . . . 0.0 108.25 -177.518 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.6 p-10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 -176.658 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 64.7 mtt . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.415 0.15 . . . . 0.0 111.083 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.478 HD12 ' HA ' ' A' ' 19' ' ' ASN . 76.6 mt -82.95 -178.08 6.99 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 109.395 -176.025 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 48.2 pttt -131.1 134.9 47.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 178.636 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.574 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 73.0 m -124.96 167.01 15.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 108.265 174.802 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 91.8 m-20 -95.82 142.57 27.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 109.331 -170.02 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 58.4 mtpt -79.96 179.16 7.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.571 1.169 . . . . 0.0 109.351 173.561 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.437 HD13 ' O ' ' A' ' 34' ' ' VAL . 57.9 tp -52.98 -38.27 62.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 1.156 . . . . 0.0 109.278 169.457 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 85.7 t -79.61 121.03 82.1 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.274 171.078 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 54.7 Cg_endo -80.2 -4.86 13.4 Favored 'Trans proline' 0 C--N 1.361 1.226 0 O-C-N 124.497 1.788 . . . . 0.0 111.018 -166.345 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.1 pt -110.65 21.56 5.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.578 1.174 . . . . 0.0 109.314 179.219 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.09 135.89 26.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.417 1.073 . . . . 0.0 109.29 176.794 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -122.93 157.45 32.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.569 1.168 . . . . 0.0 110.983 -178.466 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.5 mttt -114.27 149.01 36.55 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.495 1.122 . . . . 0.0 109.306 172.727 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.6 m -78.07 131.33 37.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.482 1.114 . . . . 0.0 110.385 172.844 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.459 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 95.8 m -70.78 146.16 93.02 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 108.294 -173.093 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.442 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 97.4 Cg_endo -71.09 158.1 55.96 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.463 1.77 . . . . 0.0 110.982 172.966 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.1 tt0 -57.56 134.09 55.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.45 1.094 . . . . 0.0 110.25 -179.5 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.02 -20.28 51.45 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.442 1.089 . . . . 0.0 111.091 175.532 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.521 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 10.6 mptt -90.17 152.17 21.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 0.797 . . . . 0.0 109.373 177.949 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' ASN . . . . . 0.478 ' HA ' HD12 ' A' ' 1' ' ' LEU . 19.5 t-20 -153.94 -28.12 0.13 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.394 -167.951 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.402 ' H ' ' H ' ' A' ' 19' ' ' ASN . 26.7 mt -92.68 154.89 18.07 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.527 1.142 . . . . 0.0 109.234 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.511 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 74.6 m -111.01 125.64 53.96 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.441 1.088 . . . . 0.0 108.318 173.331 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 10.6 p90 -111.9 149.59 31.65 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.469 1.106 . . . . 0.0 110.94 -175.682 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 18.1 ptpt -133.91 141.02 47.17 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.098 . . . . 0.0 109.252 169.405 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.8 mtm -110.59 137.62 48.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 111.068 -176.88 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.442 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 66.7 m-85 -113.49 169.83 8.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.622 1.201 . . . . 0.0 110.992 174.016 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.0 mtt -114.61 143.47 44.96 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.468 1.105 . . . . 0.0 110.951 163.127 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' MET . . . . . 0.401 ' HA ' HD11 ' A' ' 30' ' ' LEU . 91.4 mmm -48.17 -30.65 4.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 111.032 -172.628 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.5 t -64.14 -65.96 0.61 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 110.034 173.397 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.5 t0 -94.94 81.71 3.76 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.522 1.139 . . . . 0.0 109.234 -174.902 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.458 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -79.07 -16.59 56.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.437 1.085 . . . . 0.0 109.261 175.151 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 91.2 m -74.11 -45.07 51.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.388 -172.947 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 36.6 mm -126.54 125.2 24.44 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.313 -174.463 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 66.0 Cg_endo -70.88 157.87 57.03 Favored 'Trans proline' 0 C--N 1.359 1.1 0 O-C-N 124.515 1.797 . . . . 0.0 110.945 178.019 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.437 ' O ' HD13 ' A' ' 6' ' ' LEU . 25.0 m -113.93 -22.74 4.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.556 1.16 . . . . 0.0 109.246 -164.941 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 39.5 mtpt -148.16 145.91 28.52 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.425 1.078 . . . . 0.0 109.351 177.658 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.61 147.2 32.83 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.509 1.131 . . . . 0.0 110.327 -179.589 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.79 -164.56 29.12 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.59 1.181 . . . . 0.0 110.957 -178.448 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.574 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 80.3 m -100.48 155.19 17.97 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.266 -1.013 . . . . 0.0 108.266 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.502 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.0 tt -159.94 160.61 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.403 1.064 . . . . 0.0 109.367 170.478 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.5 p-10 -90.11 -51.67 5.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.1 . . . . 0.0 109.309 -177.943 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.5 t -115.26 125.24 72.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 109.251 -177.536 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.3 t -70.19 119.39 71.64 Favored Pre-proline 0 C--N 1.324 -0.542 0 O-C-N 124.528 1.142 . . . . 0.0 108.292 -176.494 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.502 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.1 Cg_endo -73.02 142.91 35.37 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.462 1.769 . . . . 0.0 110.964 -179.925 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.16 159.98 31.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.406 1.066 . . . . 0.0 109.288 179.899 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 97.3 m-20 -72.58 147.74 45.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.604 1.19 . . . . 0.0 109.192 -173.403 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.3 p -112.61 177.06 4.76 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.389 1.056 . . . . 0.0 110.033 178.142 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.5 mt -77.34 -24.33 50.76 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.401 1.063 . . . . 0.0 109.265 -176.329 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.8 mt -98.08 -49.23 4.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.283 -172.936 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.5 m -124.7 146.93 29.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.097 . . . . 0.0 109.298 -174.693 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.442 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -104.3 145.14 30.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.105 . . . . 0.0 109.278 179.068 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.4 m-85 -116.81 127.43 54.31 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.538 1.149 . . . . 0.0 111.08 -178.25 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.8 t -125.34 132.33 71.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 109.293 173.738 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 18.8 m -121.48 153.52 37.81 Favored 'General case' 0 C--N 1.323 -0.57 0 O-C-N 124.532 1.145 . . . . 0.0 108.371 177.59 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.8 p -148.56 143.68 26.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 108.257 172.654 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 51.2 p-10 -100.51 32.02 3.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -158.47 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 71.1 p -134.59 172.33 13.08 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.468 1.105 . . . . 0.0 110.41 175.687 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 54.8 m-20 -79.21 136.33 37.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.421 1.076 . . . . 0.0 109.298 -171.209 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.5 mtp180 52.25 33.99 13.73 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.58 1.175 . . . . 0.0 110.363 171.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.511 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 29.7 p -87.66 -27.14 22.64 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.459 1.1 . . . . 0.0 108.294 -178.088 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.8 p-10 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.353 -179.492 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 66.1 mtt . . . . . 0 N--CA 1.452 -0.353 0 CA-C-O 120.459 0.171 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.411 HD12 ' HA ' ' A' ' 19' ' ' ASN . 87.1 mt -85.21 -177.9 6.63 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.476 1.11 . . . . 0.0 109.243 -175.673 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.419 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 47.7 pttt -130.32 134.24 47.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.372 1.045 . . . . 0.0 109.302 176.487 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.666 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 65.2 m -125.31 166.74 15.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 108.328 174.3 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 90.3 m-20 -95.01 142.49 27.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.347 -170.255 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 58.4 mtpt -79.82 178.74 7.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.242 173.487 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 53.8 tp -53.11 -39.54 63.49 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.662 1.226 . . . . 0.0 109.32 169.098 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 87.0 t -77.17 120.21 80.68 Favored Pre-proline 0 C--N 1.326 -0.421 0 O-C-N 124.478 1.111 . . . . 0.0 109.364 170.374 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.4 Cg_endo -80.11 -3.66 12.8 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.546 1.814 . . . . 0.0 110.978 -166.44 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -112.2 20.6 6.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.5 1.125 . . . . 0.0 109.213 179.897 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.41 132.91 22.08 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.504 1.128 . . . . 0.0 109.35 177.22 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.8 p90 -119.12 159.03 24.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.356 1.035 . . . . 0.0 111.069 -179.202 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 97.1 mttt -115.92 150.13 37.61 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.443 1.089 . . . . 0.0 109.259 172.302 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.1 m -78.39 129.94 35.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 110.445 171.867 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.43 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 82.7 m -71.05 149.08 94.66 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.56 1.162 . . . . 0.0 108.357 -173.47 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.469 ' HD2' ' HB2' ' A' ' 38' ' ' CYS . 92.1 Cg_endo -71.82 157.9 54.18 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.531 1.806 . . . . 0.0 110.989 173.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.0 tt0 -57.96 135.46 56.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.408 1.067 . . . . 0.0 110.4 -179.847 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.79 -18.68 56.85 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.575 1.172 . . . . 0.0 111.061 174.766 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.733 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -90.62 153.4 20.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 0.788 . . . . 0.0 109.437 177.888 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 19' ' ' ASN . . . . . 0.411 ' HA ' HD12 ' A' ' 1' ' ' LEU . 40.7 t30 -151.19 -30.05 0.18 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -165.524 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 26.3 mt -94.94 158.5 15.45 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.098 . . . . 0.0 109.332 179.356 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.457 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 82.3 m -109.42 139.69 44.07 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 108.287 167.39 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 15.3 p90 -123.29 150.55 43.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.558 1.161 . . . . 0.0 111.033 -177.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.5 ptpt -133.24 141.4 48.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.135 . . . . 0.0 109.281 169.204 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 73.9 mtm -112.24 139.02 48.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.15 . . . . 0.0 111.041 -176.536 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.41 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 74.9 m-85 -114.81 166.92 11.24 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 111.012 175.795 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.416 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.7 mtt -118.15 143.14 46.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.577 1.173 . . . . 0.0 110.974 165.149 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.8 mmm -46.83 -30.17 2.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 110.848 -173.761 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -60.07 -75.99 0.05 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.447 1.092 . . . . 0.0 110.026 171.762 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.4 t0 -91.98 85.08 5.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.209 -175.001 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.475 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.3 -20.33 51.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.389 1.055 . . . . 0.0 109.235 174.81 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 96.4 m -71.82 -44.96 63.02 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 110.371 -172.411 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.9 mm -125.89 126.32 24.85 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.574 1.171 . . . . 0.0 109.265 -175.556 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 58.5 Cg_endo -69.12 157.16 62.69 Favored 'Trans proline' 0 C--N 1.361 1.236 0 O-C-N 124.376 1.724 . . . . 0.0 110.919 178.601 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.6 m -113.32 -20.49 6.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.496 1.123 . . . . 0.0 109.24 -164.01 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 39.0 mtpt -149.51 146.35 27.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.339 176.474 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.96 146.75 32.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.391 1.057 . . . . 0.0 110.352 -179.802 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.43 -163.81 26.89 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.385 1.053 . . . . 0.0 110.987 -177.121 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.666 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 28.7 m -103.33 155.13 18.69 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 108.233 -1.025 . . . . 0.0 108.233 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.491 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.6 tt -160.73 161.2 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.232 171.515 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 40' ' ' ASP . . . . . 0.428 ' HB3' ' HE3' ' A' ' 18' ' ' LYS . 21.5 p-10 -89.96 -52.36 5.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.454 1.096 . . . . 0.0 109.33 179.747 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 67.5 t -114.94 124.44 71.6 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.557 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 -175.158 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 46.5 t -70.55 119.5 72.93 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.379 1.05 . . . . 0.0 108.363 -176.25 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.491 ' HD3' HD13 ' A' ' 39' ' ' ILE . 57.9 Cg_endo -71.93 142.69 39.35 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.488 1.783 . . . . 0.0 110.911 179.628 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.89 158.41 34.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 -179.538 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.5 m-20 -73.67 144.0 46.01 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.154 . . . . 0.0 109.227 -172.928 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.9 p -110.28 176.79 4.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.419 1.074 . . . . 0.0 109.949 177.614 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.51 -29.35 59.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 109.308 -176.956 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.3 mt -93.88 -47.97 6.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.149 . . . . 0.0 109.386 -171.554 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.9 m -124.91 146.87 29.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.415 0 O-C-N 124.431 1.082 . . . . 0.0 109.23 -175.832 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.41 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -107.78 145.29 33.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.581 1.176 . . . . 0.0 109.327 178.736 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.8 m-85 -118.19 127.87 54.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 111.055 -178.92 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.5 t -124.44 130.84 73.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 109.356 174.017 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.444 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 21.1 m -120.01 154.0 35.2 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.514 1.134 . . . . 0.0 108.349 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.0 p -150.4 143.87 25.09 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.518 1.136 . . . . 0.0 108.414 173.924 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 51.3 p-10 -101.03 32.67 3.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.3 -158.58 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 74.2 p -134.99 172.2 13.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.095 . . . . 0.0 110.459 175.266 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.419 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 52.7 m-20 -79.07 137.14 37.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.457 1.098 . . . . 0.0 109.311 -171.543 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 79.3 mtp180 51.89 33.72 12.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.435 1.084 . . . . 0.0 110.22 172.284 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.457 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 29.8 p -87.36 -27.23 22.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.12 . . . . 0.0 108.272 -177.67 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.1 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -179.368 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 98.1 mmm . . . . . 0 N--CA 1.452 -0.344 0 CA-C-O 120.43 0.157 . . . . 0.0 111.061 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 1.9 mp -79.75 -177.34 5.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 173.625 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.401 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 0.2 OUTLIER -129.0 121.62 28.33 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.466 1.104 . . . . 0.0 109.331 172.518 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.64 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 58.2 m -115.05 164.92 13.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 108.222 -178.734 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 89.9 m-20 -96.51 139.96 31.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 -169.334 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.7 mttt -70.93 179.43 2.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.575 1.172 . . . . 0.0 109.253 172.47 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 44.3 tp -51.73 -40.0 59.42 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 174.692 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.496 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 33.8 t -99.74 125.19 41.38 Favored Pre-proline 0 C--N 1.327 -0.402 0 O-C-N 124.429 1.08 . . . . 0.0 109.273 174.896 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.496 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 83.0 Cg_exo -64.18 -13.88 40.47 Favored 'Trans proline' 0 C--N 1.359 1.086 0 O-C-N 124.52 1.8 . . . . 0.0 110.928 -165.3 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.452 HG12 HG12 ' A' ' 7' ' ' VAL . 19.9 pt -81.12 -3.04 6.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.567 1.167 . . . . 0.0 109.28 -165.47 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -141.56 139.6 33.22 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.402 1.064 . . . . 0.0 109.272 -179.312 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.1 p90 -117.03 159.94 21.75 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.438 1.086 . . . . 0.0 111.084 -179.75 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.4 mttt -112.77 145.35 40.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.687 1.242 . . . . 0.0 109.257 172.628 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.1 m -79.72 130.71 35.58 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.454 1.096 . . . . 0.0 110.288 174.0 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.423 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 84.1 m -70.81 144.57 90.91 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 108.264 -174.221 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.428 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 94.9 Cg_endo -73.73 155.08 49.31 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.568 1.825 . . . . 0.0 110.878 176.911 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.07 132.16 52.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 110.288 178.178 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.11 -20.72 49.68 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.543 1.152 . . . . 0.0 110.987 178.748 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.438 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 2.4 mptp? -95.48 149.88 20.92 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.527 0.78 . . . . 0.0 109.314 176.1 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.5 t-20 -135.91 -46.98 0.66 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.336 -171.606 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 57.6 mt -87.04 158.42 19.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.564 1.165 . . . . 0.0 109.343 -164.506 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 71.3 m -107.18 131.41 54.18 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.474 1.109 . . . . 0.0 108.351 173.547 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.426 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.3 p90 -121.92 151.94 40.19 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.537 1.148 . . . . 0.0 110.965 -176.621 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.9 ptpt -133.09 145.42 50.72 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.547 1.155 . . . . 0.0 109.361 170.187 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.4 mtm -115.63 137.2 52.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 0.0 110.934 -177.293 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.419 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 80.3 m-85 -112.68 167.46 10.46 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.574 1.171 . . . . 0.0 110.956 175.272 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.423 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.7 mtt -117.03 142.98 46.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 0.0 111.077 164.573 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.3 mmm -48.26 -27.49 2.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.564 1.165 . . . . 0.0 111.048 -173.826 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -61.09 -76.18 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 109.969 170.461 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.5 t0 -92.31 85.6 5.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.214 -174.769 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.471 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.39 -19.96 52.22 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.564 1.165 . . . . 0.0 109.267 175.548 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.2 m -72.39 -44.96 61.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 110.354 -172.339 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.1 mm -125.42 126.42 25.06 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 0.0 109.198 -174.935 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.9 Cg_endo -70.29 157.32 59.74 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.466 1.772 . . . . 0.0 110.992 178.461 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 28.7 m -114.32 -21.33 5.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.539 1.149 . . . . 0.0 109.251 -165.73 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 41.0 mtpt -145.55 142.52 29.24 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.49 1.119 . . . . 0.0 109.371 178.425 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -142.91 148.03 36.25 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.357 1.035 . . . . 0.0 110.303 177.148 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -174.58 -163.44 27.84 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.464 1.103 . . . . 0.0 110.898 -178.191 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.64 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 63.0 m -103.78 154.51 19.5 Favored 'General case' 0 C--N 1.324 -0.516 0 N-CA-C 108.29 -1.004 . . . . 0.0 108.29 -179.577 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.483 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.7 tt -160.06 161.08 1.56 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 171.389 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.2 p-10 -89.41 -51.45 5.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.553 1.158 . . . . 0.0 109.302 -177.805 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.2 t -115.26 126.58 72.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.525 1.14 . . . . 0.0 109.311 -177.41 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 44.3 t -70.24 119.39 71.71 Favored Pre-proline 0 C--N 1.323 -0.555 0 O-C-N 124.688 1.242 . . . . 0.0 108.304 -176.448 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.483 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.3 Cg_endo -72.14 142.13 37.44 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.439 1.757 . . . . 0.0 110.987 179.449 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.42 160.39 31.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.307 -179.919 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.1 m-20 -73.42 144.41 46.36 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.447 1.092 . . . . 0.0 109.363 -173.701 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 85.7 p -111.27 176.84 4.86 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.551 1.157 . . . . 0.0 109.931 177.913 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.55 -28.04 56.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.42 1.075 . . . . 0.0 109.253 -176.591 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.7 mt -94.81 -47.75 6.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.245 -171.822 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.1 m -125.18 147.25 29.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 0.0 109.299 -176.068 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.419 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -105.63 145.19 31.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 0.0 109.249 178.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.414 ' CD2' ' HG2' ' A' ' 43' ' ' PRO . 98.5 m-85 -116.95 128.16 54.93 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.568 1.168 . . . . 0.0 110.925 -177.871 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 52' ' ' VAL . . . . . 0.426 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.8 t -124.86 133.0 70.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.415 0 O-C-N 124.513 1.133 . . . . 0.0 109.354 172.632 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 19.5 m -122.62 158.51 29.83 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.557 1.161 . . . . 0.0 108.323 177.968 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.7 p -156.27 147.41 22.27 Favored 'General case' 0 C--N 1.323 -0.568 0 O-C-N 124.608 1.193 . . . . 0.0 108.283 175.064 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 48.6 p-10 -104.24 33.94 3.28 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.441 1.088 . . . . 0.0 109.236 -161.71 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 74.2 p -135.12 171.63 14.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.405 1.066 . . . . 0.0 110.321 175.376 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.401 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 63.2 m-20 -82.29 138.29 34.61 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.139 . . . . 0.0 109.257 -171.744 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.4 mtp180 53.48 35.02 19.61 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.421 1.076 . . . . 0.0 110.408 172.426 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 15.4 p -87.46 -30.17 20.86 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.454 1.096 . . . . 0.0 108.328 -177.723 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 50.7 p-10 . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.325 1.016 . . . . 0.0 109.346 -178.008 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 65.2 mtt . . . . . 0 N--CA 1.452 -0.355 0 CA-C-O 120.559 0.219 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.456 HD12 ' HA ' ' A' ' 19' ' ' ASN . 82.0 mt -84.89 -177.6 6.62 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.536 1.147 . . . . 0.0 109.29 -175.704 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 49.1 pttt -131.51 134.02 45.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.235 179.808 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.629 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 59.8 m -124.37 166.66 15.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 108.352 172.62 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 90.9 m-20 -95.74 140.81 30.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -169.563 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 99.3 mttt -71.95 179.25 3.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.347 172.665 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 37.6 tp -51.95 -40.01 60.14 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.504 1.127 . . . . 0.0 109.272 175.37 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.452 HG12 HG12 ' A' ' 9' ' ' ILE . 32.6 t -100.43 126.28 36.45 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 109.248 175.35 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.437 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 75.5 Cg_exo -64.8 -12.68 35.27 Favored 'Trans proline' 0 C--N 1.361 1.23 0 O-C-N 124.44 1.758 . . . . 0.0 110.996 -165.652 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.452 HG12 HG12 ' A' ' 7' ' ' VAL . 20.3 pt -81.83 -2.46 6.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.223 -166.441 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -143.24 139.91 30.44 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.452 1.095 . . . . 0.0 109.26 -178.882 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.5 p90 -118.5 159.88 22.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.59 1.181 . . . . 0.0 110.954 -179.575 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -111.26 146.71 36.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 109.225 173.554 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 84.8 m -79.59 129.88 34.87 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.472 1.107 . . . . 0.0 110.326 172.925 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.423 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 95.0 m -71.01 145.47 91.57 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.451 1.094 . . . . 0.0 108.368 -174.173 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.419 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 83.1 Cg_endo -72.99 155.8 52.61 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.391 1.732 . . . . 0.0 110.982 173.513 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.68 134.35 56.12 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.463 1.102 . . . . 0.0 110.196 178.808 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.54 -20.01 52.41 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.403 1.064 . . . . 0.0 111.079 177.333 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.496 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 1.7 mptp? -94.5 152.41 18.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 0.789 . . . . 0.0 109.25 177.135 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' ASN . . . . . 0.456 ' HA ' HD12 ' A' ' 1' ' ' LEU . 19.0 t-20 -153.52 -27.8 0.14 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 109.266 -165.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 26.9 mt -93.22 155.05 17.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 109.362 -179.643 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 71.4 m -109.89 134.01 52.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.381 1.051 . . . . 0.0 108.314 170.27 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.409 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 19.2 p90 -121.06 151.86 39.32 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.349 1.031 . . . . 0.0 110.974 -176.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.2 ptpt -132.63 147.0 52.33 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.51 1.131 . . . . 0.0 109.284 170.282 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 79.4 mtp -113.83 138.22 50.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 111.005 -176.266 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.416 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 93.4 m-85 -115.98 166.37 12.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.392 1.058 . . . . 0.0 111.011 174.688 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.405 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -116.99 142.5 46.87 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.136 . . . . 0.0 111.028 165.126 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -47.34 -30.29 3.1 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.479 1.112 . . . . 0.0 111.055 -173.301 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -64.95 -66.97 0.47 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.548 1.155 . . . . 0.0 110.052 173.424 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.7 t0 -95.26 83.5 3.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.153 . . . . 0.0 109.309 -175.319 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.487 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.86 -19.19 52.6 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.496 1.122 . . . . 0.0 109.291 175.274 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.1 m -73.11 -45.51 56.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.411 -171.793 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.2 mm -125.47 125.15 25.1 Favored Pre-proline 0 C--N 1.323 -0.547 0 O-C-N 124.601 1.188 . . . . 0.0 109.317 -174.542 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.5 Cg_endo -71.89 158.45 52.78 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.445 1.761 . . . . 0.0 110.96 178.529 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 33.1 m -116.45 -20.05 5.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 -164.673 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 42.8 mtpt -144.96 142.95 30.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 178.567 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.22 146.95 33.0 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.382 1.052 . . . . 0.0 110.349 177.437 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -174.48 -164.71 29.82 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.553 1.158 . . . . 0.0 111.001 -179.401 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.629 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 72.5 m -101.46 154.46 18.8 Favored 'General case' 0 C--N 1.323 -0.571 0 N-CA-C 108.269 -1.012 . . . . 0.0 108.269 179.208 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.492 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -160.05 160.89 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.124 . . . . 0.0 109.325 170.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.8 p-10 -90.11 -51.48 5.44 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.421 1.076 . . . . 0.0 109.22 -178.801 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.2 t -115.19 126.0 72.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.523 1.139 . . . . 0.0 109.359 -176.962 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 45.4 t -70.19 121.23 82.46 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.472 1.107 . . . . 0.0 108.316 -176.041 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.492 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.7 Cg_endo -72.95 142.02 34.17 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.546 1.814 . . . . 0.0 111.0 -179.356 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.51 157.34 36.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 109.348 -179.388 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.2 m-20 -73.75 143.77 45.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.258 -173.221 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.3 p -109.63 176.76 4.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.942 178.822 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.05 -26.44 56.56 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 -176.582 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.9 mt -95.82 -48.86 5.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 109.347 -172.42 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.6 m -124.58 146.85 29.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 109.254 -175.152 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.416 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -106.23 145.47 31.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 178.466 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 99.1 m-85 -116.86 128.08 54.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 0.0 111.016 -178.162 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' VAL . . . . . 0.409 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 59.4 t -124.4 130.52 73.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.342 1.026 . . . . 0.0 109.272 173.763 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 20.4 m -120.25 156.8 30.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 108.328 178.84 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.2 p -153.99 146.08 23.68 Favored 'General case' 0 C--N 1.327 -0.395 0 O-C-N 124.501 1.126 . . . . 0.0 108.294 175.509 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.4 p-10 -102.46 33.11 3.27 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.457 1.098 . . . . 0.0 109.248 -158.5 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.419 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 66.4 p -136.23 172.39 13.08 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.627 1.204 . . . . 0.0 110.4 176.112 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 53.0 m-20 -81.19 140.0 35.21 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.388 1.055 . . . . 0.0 109.306 -172.199 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 76.3 mtp180 51.68 34.83 13.58 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 172.622 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.419 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 24.4 p -87.52 -30.08 20.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 108.416 -177.071 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.2 p-10 . . . . . 0 C--N 1.326 -0.425 0 O-C-N 124.537 1.148 . . . . 0.0 109.273 -177.78 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 96.2 mtp . . . . . 0 N--CA 1.452 -0.366 0 CA-C-O 120.478 0.18 . . . . 0.0 111.015 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.505 HD12 ' HA ' ' A' ' 19' ' ' ASN . 70.3 mt -70.01 -179.72 2.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.125 . . . . 0.0 109.288 -163.721 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 52.9 pttt -128.56 129.92 46.65 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 179.909 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.572 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 70.1 m -123.02 166.11 15.65 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.436 1.085 . . . . 0.0 108.336 173.366 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.3 m-20 -98.4 142.54 29.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 -173.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 31.0 mmmt -90.15 -178.48 5.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.257 176.172 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 49.3 tp -49.75 -40.66 41.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.584 1.178 . . . . 0.0 109.278 178.1 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 84.6 t -74.29 119.38 76.16 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 0.0 109.19 172.955 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.6 Cg_endo -79.48 -3.87 13.25 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.544 1.812 . . . . 0.0 111.064 -167.062 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -113.36 21.37 6.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.44 1.087 . . . . 0.0 109.397 179.83 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -142.07 129.43 21.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.155 . . . . 0.0 109.224 179.136 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -117.61 154.23 31.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 110.952 173.231 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 93.5 mttt -122.85 153.4 39.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.532 1.145 . . . . 0.0 109.269 175.473 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 65.1 m -75.61 135.79 40.5 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.127 . . . . 0.0 110.411 -178.661 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.479 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 91.9 m -71.01 145.86 92.08 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.404 1.065 . . . . 0.0 108.235 -176.89 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.432 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 95.6 Cg_endo -70.35 157.05 60.41 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.484 1.781 . . . . 0.0 111.011 173.248 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.1 tt0 -57.61 132.28 52.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.275 -178.245 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.25 -19.06 56.26 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.407 1.067 . . . . 0.0 110.919 175.612 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.522 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 11.0 mptt -90.32 152.99 20.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.456 0.739 . . . . 0.0 109.276 176.554 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' ASN . . . . . 0.505 ' HA ' HD12 ' A' ' 1' ' ' LEU . 18.9 t-20 -152.34 -31.12 0.15 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.469 1.106 . . . . 0.0 109.276 -167.618 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 31.6 mt -91.46 154.64 19.0 Favored 'General case' 0 C--N 1.327 -0.394 0 O-C-N 124.384 1.053 . . . . 0.0 109.334 -177.374 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.427 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 78.2 m -109.52 132.19 54.37 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.426 1.079 . . . . 0.0 108.409 172.442 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.454 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 14.9 p90 -121.8 151.79 40.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.42 1.075 . . . . 0.0 111.045 -176.816 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.8 ptpt -133.61 147.29 51.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 109.189 171.226 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 85.0 mtp -111.64 138.68 47.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.586 1.179 . . . . 0.0 110.898 -175.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.403 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 90.9 m-85 -115.44 166.62 11.69 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.529 1.143 . . . . 0.0 111.073 174.696 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.1 mtt -117.53 141.54 48.24 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.483 1.115 . . . . 0.0 110.988 164.008 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.9 mmm -47.67 -31.71 4.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 110.969 -172.035 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -65.18 -67.55 0.43 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.516 1.135 . . . . 0.0 110.062 173.259 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 60.8 t0 -92.21 82.07 5.0 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 -174.559 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.5 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.69 -18.55 54.18 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.49 1.119 . . . . 0.0 109.243 175.382 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 92.3 m -72.82 -45.76 56.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.39 -172.159 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.0 mm -125.54 124.93 25.05 Favored Pre-proline 0 C--N 1.326 -0.415 0 O-C-N 124.386 1.053 . . . . 0.0 109.221 -174.516 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 70.6 Cg_endo -72.46 159.37 49.33 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.496 1.787 . . . . 0.0 110.971 178.764 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 28.0 m -115.03 -21.31 5.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.583 1.177 . . . . 0.0 109.253 -162.814 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.3 mtpt -147.96 145.95 28.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.403 1.064 . . . . 0.0 109.294 176.143 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -143.64 145.25 32.33 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.551 1.157 . . . . 0.0 110.266 177.767 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.93 -164.12 27.81 Favored Glycine 0 CA--C 1.531 1.077 0 O-C-N 124.477 1.111 . . . . 0.0 110.991 -177.315 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.572 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.7 m -103.68 155.16 18.79 Favored 'General case' 0 C--N 1.324 -0.519 0 N-CA-C 108.307 -0.998 . . . . 0.0 108.307 -179.712 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.492 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.7 tt -159.76 161.56 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 168.364 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.9 p-10 -89.71 -48.88 6.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.341 1.026 . . . . 0.0 109.319 -179.407 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.8 t -114.82 127.28 72.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 109.267 -178.616 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.7 t -69.89 122.69 86.8 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.56 1.162 . . . . 0.0 108.309 -176.014 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.492 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.3 Cg_endo -72.35 140.89 34.38 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.508 1.794 . . . . 0.0 110.962 -178.644 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.59 156.71 38.5 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.544 1.153 . . . . 0.0 109.293 -179.205 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.5 m-20 -73.65 143.4 46.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.426 1.079 . . . . 0.0 109.298 -173.567 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.6 p -109.1 176.84 4.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 110.012 177.336 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.22 -25.64 55.27 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.494 1.121 . . . . 0.0 109.291 -176.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -96.26 -49.28 5.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.595 1.184 . . . . 0.0 109.296 -172.193 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.0 m -124.25 146.0 30.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.135 . . . . 0.0 109.334 -175.324 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.403 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -104.85 145.67 30.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 178.613 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.6 m-85 -116.96 127.46 54.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.118 . . . . 0.0 110.946 -177.925 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 52' ' ' VAL . . . . . 0.454 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.6 t -123.47 131.94 72.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 109.287 174.303 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.41 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 20.6 m -121.79 159.54 26.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 108.283 178.402 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.5 p -156.61 148.41 22.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.566 1.167 . . . . 0.0 108.265 174.625 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.4 p-10 -103.95 33.7 3.33 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 -158.747 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.405 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 61.1 p -136.37 171.42 14.51 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.104 . . . . 0.0 110.37 175.014 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 48.7 m-20 -80.14 140.0 36.58 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.539 1.149 . . . . 0.0 109.366 -172.615 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.4 mtp180 52.0 35.26 15.63 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.543 1.152 . . . . 0.0 110.307 172.257 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.427 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 24.2 p -87.43 -30.24 20.85 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.463 1.102 . . . . 0.0 108.23 -176.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.9 p-10 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.136 . . . . 0.0 109.341 -179.365 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 96.3 mtp . . . . . 0 N--CA 1.452 -0.36 0 CA-C-O 120.583 0.23 . . . . 0.0 111.014 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.43 HD12 ' O ' ' A' ' 19' ' ' ASN . 22.4 mt -70.3 -178.21 1.64 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.393 1.058 . . . . 0.0 109.268 -169.065 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 58.3 pttt -117.72 128.71 55.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.526 1.141 . . . . 0.0 109.304 173.817 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.634 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 55.7 m -120.57 165.81 14.5 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.498 1.124 . . . . 0.0 108.397 178.425 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.9 m-20 -96.85 143.67 27.54 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.456 1.098 . . . . 0.0 109.3 -172.657 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 59.7 mtpt -77.95 178.01 7.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 109.245 172.359 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.417 HD13 ' O ' ' A' ' 34' ' ' VAL . 54.7 tp -51.16 -37.48 46.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.438 1.086 . . . . 0.0 109.379 167.388 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 92.1 t -78.8 119.25 76.59 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.609 1.193 . . . . 0.0 109.26 171.135 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 49.4 Cg_endo -80.56 -3.99 12.73 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.411 1.743 . . . . 0.0 111.035 -165.495 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.9 pt -112.05 20.57 6.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.413 1.071 . . . . 0.0 109.356 -179.725 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -143.28 132.62 23.34 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.524 1.14 . . . . 0.0 109.285 176.727 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 54.5 p90 -116.41 157.92 24.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.977 -179.697 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 56.9 mtpt -118.18 149.88 40.34 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.483 1.114 . . . . 0.0 109.36 170.75 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.8 m -79.89 132.55 36.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.577 1.173 . . . . 0.0 110.428 171.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.458 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 98.9 m -70.45 148.68 95.51 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 0.0 108.283 -177.677 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.422 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 72.2 Cg_endo -73.6 157.75 48.24 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.373 1.722 . . . . 0.0 111.006 179.339 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -56.87 132.98 54.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.429 1.08 . . . . 0.0 110.263 179.374 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 93.45 -19.12 54.51 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.488 1.117 . . . . 0.0 110.999 179.619 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.422 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 3.2 mptp? -98.03 150.76 21.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 0.769 . . . . 0.0 109.36 176.386 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' ASN . . . . . 0.43 ' O ' HD12 ' A' ' 1' ' ' LEU . 19.7 t-20 -136.16 -50.49 0.69 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.578 1.174 . . . . 0.0 109.325 -173.651 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 41.6 mt -83.88 157.94 21.8 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.504 1.128 . . . . 0.0 109.263 -159.925 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 77.0 m -107.51 129.52 54.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.439 1.087 . . . . 0.0 108.279 178.066 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.443 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 15.9 p90 -122.15 153.62 38.5 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.542 1.151 . . . . 0.0 111.027 -177.859 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 18.4 ptpt -132.55 149.18 52.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.323 172.19 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 87.9 mtp -113.69 138.56 50.05 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.573 1.171 . . . . 0.0 111.007 -177.164 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.458 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 92.2 m-85 -116.28 168.27 10.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 110.874 173.425 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.412 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -118.36 141.32 48.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.576 1.173 . . . . 0.0 110.985 166.061 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.2 mmm -47.8 -31.38 4.86 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.561 1.163 . . . . 0.0 110.98 -171.912 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.1 t -64.5 -67.02 0.47 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.126 . . . . 0.0 109.967 172.102 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.0 t0 -93.57 81.93 4.36 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.557 1.16 . . . . 0.0 109.275 -175.615 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.471 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.21 -18.42 55.47 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 173.318 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.5 m -72.0 -45.02 62.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.433 -171.802 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 36.6 mm -127.3 125.65 24.03 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.119 . . . . 0.0 109.36 -174.782 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 71.2 Cg_endo -70.62 157.6 58.24 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.393 1.733 . . . . 0.0 111.082 177.361 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.417 ' O ' HD13 ' A' ' 6' ' ' LEU . 33.6 m -116.32 -20.87 5.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.222 -164.667 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 34.8 mtpt -144.35 145.67 32.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.552 1.157 . . . . 0.0 109.374 177.82 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -145.19 142.07 29.25 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.518 1.136 . . . . 0.0 110.271 177.639 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -171.37 -164.16 26.57 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.366 1.041 . . . . 0.0 111.014 -175.171 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.634 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 62.4 m -107.45 154.93 20.62 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 108.238 -1.023 . . . . 0.0 108.238 -177.459 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.505 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.2 tt -160.03 163.16 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 167.578 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.2 p-10 -88.15 -49.25 7.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.163 . . . . 0.0 109.313 -178.67 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.3 t -115.86 129.57 72.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 0.0 109.267 -179.773 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 51.0 t -69.22 121.62 82.57 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.088 . . . . 0.0 108.263 -174.465 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.505 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.3 Cg_endo -68.9 138.52 40.83 Favored 'Trans proline' 0 C--N 1.362 1.256 0 O-C-N 124.501 1.79 . . . . 0.0 111.08 -179.931 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.25 157.32 37.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 0.0 109.138 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.9 m-20 -71.95 142.77 49.42 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.511 1.132 . . . . 0.0 109.252 -173.554 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 89.7 p -109.13 174.36 5.9 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.563 1.165 . . . . 0.0 110.034 177.919 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.02 -25.33 58.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.613 1.195 . . . . 0.0 109.27 -175.93 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -97.19 -48.74 5.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.443 1.089 . . . . 0.0 109.273 -172.601 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.2 m -124.6 146.16 30.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 109.203 -175.302 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.458 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.8 tttt -103.7 146.38 28.68 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.581 1.176 . . . . 0.0 109.324 179.155 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.5 m-85 -118.49 126.09 51.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.139 . . . . 0.0 110.993 -178.474 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 52' ' ' VAL . . . . . 0.443 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 58.4 t -122.52 134.42 65.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.512 1.133 . . . . 0.0 109.251 172.466 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 25.3 m -122.03 161.19 23.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 108.266 178.237 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.2 p -158.19 148.4 20.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.472 1.107 . . . . 0.0 108.312 176.874 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.2 p-10 -105.51 33.79 3.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 0.0 109.266 -159.397 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.405 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 60.4 p -137.69 172.32 13.13 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.614 1.196 . . . . 0.0 110.37 176.062 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 62.8 m-20 -80.88 138.92 36.17 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.407 1.067 . . . . 0.0 109.219 -172.062 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.8 mtp180 52.32 34.7 15.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 110.281 172.564 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.405 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 19.6 p -85.93 -31.53 22.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 108.317 -177.405 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.9 p-10 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.633 1.208 . . . . 0.0 109.24 -178.988 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 96.6 mmm . . . . . 0 N--CA 1.451 -0.385 0 CA-C-O 120.463 0.173 . . . . 0.0 111.053 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.45 HD12 ' HA ' ' A' ' 19' ' ' ASN . 96.7 mt -77.33 -178.06 4.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.322 179.277 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.428 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 51.3 pttt -131.14 134.68 46.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.55 1.156 . . . . 0.0 109.268 -179.68 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.632 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 70.1 m -125.74 166.94 15.88 Favored 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.56 1.163 . . . . 0.0 108.229 174.154 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -96.16 143.65 27.08 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.522 1.139 . . . . 0.0 109.346 -170.315 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 58.5 mtpt -79.95 179.52 7.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.399 1.062 . . . . 0.0 109.364 172.706 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 54.1 tp -53.56 -39.31 64.66 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 169.587 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 86.7 t -76.74 120.35 81.29 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.415 1.072 . . . . 0.0 109.273 170.348 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.9 Cg_endo -80.31 -3.85 12.8 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.415 1.745 . . . . 0.0 111.024 -166.567 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.9 pt -112.04 20.92 6.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 109.349 179.631 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.45 132.3 21.36 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.635 1.21 . . . . 0.0 109.263 177.236 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.7 p90 -118.65 159.14 24.16 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.435 1.085 . . . . 0.0 110.976 -179.11 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.2 mttt -115.63 149.71 37.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.536 1.147 . . . . 0.0 109.305 171.844 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 90.1 m -77.44 133.29 38.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.576 1.172 . . . . 0.0 110.44 173.043 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 86.0 m -70.95 149.82 94.95 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 108.305 -174.746 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.44 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 89.1 Cg_endo -72.86 155.48 53.42 Favored 'Trans proline' 0 C--N 1.362 1.271 0 O-C-N 124.474 1.776 . . . . 0.0 111.063 172.764 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.98 132.7 54.23 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.579 1.174 . . . . 0.0 110.296 179.436 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.67 -20.09 52.0 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.509 1.131 . . . . 0.0 111.081 176.27 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.449 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 12.2 mptt -91.08 149.47 21.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.43 0.723 . . . . 0.0 109.22 177.926 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' ASN . . . . . 0.45 ' HA ' HD12 ' A' ' 1' ' ' LEU . 19.0 t-20 -136.79 -47.64 0.61 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.599 1.187 . . . . 0.0 109.34 -170.653 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 57.3 mt -85.63 156.65 20.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.212 -167.348 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 77.9 m -108.34 131.61 54.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 108.375 174.84 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.42 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.5 p90 -121.25 150.46 41.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 111.04 -175.631 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.3 ptpt -133.53 141.67 47.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.564 1.165 . . . . 0.0 109.208 171.892 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.3 mtm -111.55 137.85 48.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 111.001 -176.718 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.423 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 76.0 m-85 -113.68 168.49 9.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.556 1.16 . . . . 0.0 110.899 174.77 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.418 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.9 mtt -117.28 142.73 46.7 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.444 1.09 . . . . 0.0 110.935 164.831 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.5 mmm -46.88 -29.55 2.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 111.031 -173.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -60.93 -75.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.026 171.075 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.0 t0 -91.11 84.99 5.77 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.414 1.071 . . . . 0.0 109.269 -174.755 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.476 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.49 -19.81 52.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.516 1.135 . . . . 0.0 109.244 174.997 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.4 m -72.0 -45.09 62.24 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -172.253 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.6 mm -125.41 126.01 25.09 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.594 1.184 . . . . 0.0 109.325 -174.744 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 63.9 Cg_endo -70.71 157.37 58.72 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.573 1.828 . . . . 0.0 111.022 178.454 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.9 m -113.83 -22.25 4.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 -165.265 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.7 mtpt -145.74 144.56 30.41 Favored 'General case' 0 C--N 1.323 -0.573 0 O-C-N 124.461 1.1 . . . . 0.0 109.334 178.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.96 145.41 31.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 0.0 110.342 179.189 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.58 -164.51 28.16 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.444 1.09 . . . . 0.0 110.967 -177.914 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.632 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 57.9 m -102.45 154.65 18.88 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.382 -0.969 . . . . 0.0 108.382 -179.57 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.492 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -159.96 161.36 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 169.567 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.4 p-10 -89.92 -49.58 6.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.212 -178.054 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.3 t -115.2 126.98 72.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.252 -177.92 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.7 t -70.05 120.31 77.22 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.135 . . . . 0.0 108.278 -176.405 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.492 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.2 Cg_endo -72.16 141.92 36.96 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.545 1.813 . . . . 0.0 110.951 -179.937 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.78 160.12 32.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.358 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.5 m-20 -73.73 144.82 45.56 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.53 1.144 . . . . 0.0 109.239 -173.943 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.3 p -111.03 177.04 4.79 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.475 1.11 . . . . 0.0 109.914 177.035 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.51 -28.07 56.26 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.456 1.097 . . . . 0.0 109.312 -176.524 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.9 mt -95.46 -47.35 6.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 109.323 -171.645 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.5 m -124.82 146.99 29.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 0.0 109.275 -176.151 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.423 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -105.49 144.86 31.66 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.59 1.181 . . . . 0.0 109.254 179.432 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.4 ' CD2' ' HG2' ' A' ' 43' ' ' PRO . 98.0 m-85 -116.74 127.37 54.31 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.472 1.108 . . . . 0.0 110.999 -178.095 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 52' ' ' VAL . . . . . 0.42 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.0 t -124.96 132.27 71.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 173.403 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 19.1 m -121.27 158.31 28.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 108.347 178.206 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.9 p -154.58 147.52 24.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.438 1.086 . . . . 0.0 108.31 175.208 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.9 p-10 -104.8 33.03 3.78 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.39 1.056 . . . . 0.0 109.271 -159.193 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.431 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 62.8 p -135.34 170.91 15.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.583 1.177 . . . . 0.0 110.313 174.692 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.428 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 49.6 m-20 -80.2 139.64 36.65 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -171.573 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 73.3 mtp180 51.73 35.07 14.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 110.231 173.402 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.431 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 22.9 p -86.09 -30.02 22.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.552 1.157 . . . . 0.0 108.316 -176.829 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.5 p-10 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.567 1.167 . . . . 0.0 109.358 -177.558 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 4.4 mpp? . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.515 0.198 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.449 HD13 ' OD1' ' A' ' 57' ' ' ASP . 0.1 OUTLIER -66.58 176.62 1.84 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 -174.807 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.404 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 0.4 OUTLIER -129.94 121.55 26.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.562 1.164 . . . . 0.0 109.265 176.546 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.613 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 60.1 m -118.92 165.02 14.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 0.0 108.192 179.841 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 92.2 m-20 -96.55 141.26 30.03 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.608 1.192 . . . . 0.0 109.349 -174.574 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.9 mmmt -87.82 -178.64 6.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.265 175.788 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 48.0 tp -49.31 -39.54 31.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.323 177.943 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 89.1 t -74.93 118.57 71.45 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 171.729 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.8 Cg_endo -79.53 -3.92 13.25 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.534 1.807 . . . . 0.0 110.984 -167.062 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.1 pt -112.95 21.32 6.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.533 1.146 . . . . 0.0 109.368 -179.902 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -142.31 130.01 21.56 Favored 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.451 1.094 . . . . 0.0 109.29 178.829 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.2 p90 -117.01 153.55 32.48 Favored 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.514 1.134 . . . . 0.0 110.927 174.304 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.6 mttt -124.1 149.82 45.74 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.564 1.165 . . . . 0.0 109.204 173.533 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 63.0 m -72.75 139.36 47.07 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.56 1.163 . . . . 0.0 110.441 178.624 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 86.4 m -70.44 152.84 95.39 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.544 1.153 . . . . 0.0 108.293 -177.065 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.455 ' HD2' ' HB2' ' A' ' 38' ' ' CYS . 85.2 Cg_endo -72.35 156.55 54.59 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.458 1.767 . . . . 0.0 110.987 173.541 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.12 129.99 44.18 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.664 1.227 . . . . 0.0 110.294 -177.517 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.55 -15.89 61.99 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 175.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.441 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 2.6 mptp? -95.81 149.01 21.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 109.258 177.43 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -136.33 -45.88 0.62 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.544 1.153 . . . . 0.0 109.321 -169.866 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 48.1 mt -86.65 158.5 19.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 0.0 109.313 -165.397 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.409 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 75.4 m -109.01 129.75 55.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.586 1.179 . . . . 0.0 108.331 177.412 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.3 p90 -123.16 152.26 41.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 111.07 -178.208 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.5 ptpt -132.41 148.53 52.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.403 1.064 . . . . 0.0 109.33 171.548 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 87.5 mtp -111.63 137.63 49.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 111.016 -175.602 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 91.3 m-85 -115.34 166.41 11.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.619 1.2 . . . . 0.0 110.963 174.227 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.0 mtt -117.62 141.14 48.72 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.398 1.061 . . . . 0.0 110.968 164.763 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -47.25 -31.61 3.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 0.0 110.956 -172.605 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -65.1 -67.41 0.44 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.562 1.164 . . . . 0.0 110.044 173.061 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.2 t0 -92.85 82.27 4.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 109.315 -174.648 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.501 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.74 -18.67 53.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.414 1.071 . . . . 0.0 109.394 175.252 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.7 m -73.06 -45.62 56.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 110.38 -172.457 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.3 mm -125.66 125.17 24.97 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.554 1.159 . . . . 0.0 109.238 -174.428 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.4 Cg_endo -71.98 159.08 51.21 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.403 1.739 . . . . 0.0 111.074 178.751 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 29.3 m -115.08 -21.21 5.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 109.256 -163.457 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.4 mtpt -149.05 147.19 28.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 176.095 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.68 145.08 31.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.38 1.05 . . . . 0.0 110.328 178.102 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.04 -164.83 28.26 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.504 1.128 . . . . 0.0 111.035 -176.54 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.613 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 19.0 m -107.46 155.27 20.23 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.296 -1.002 . . . . 0.0 108.296 -179.32 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.484 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.9 tt -159.98 161.45 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.462 1.101 . . . . 0.0 109.305 171.41 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.8 p-10 -89.07 -48.65 7.26 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.477 1.111 . . . . 0.0 109.31 -178.013 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.6 t -114.65 128.8 71.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 109.25 -178.806 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.0 t -69.56 121.99 84.19 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.461 1.1 . . . . 0.0 108.318 -173.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.484 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.0 Cg_endo -70.54 137.85 34.08 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.501 1.79 . . . . 0.0 110.971 -178.771 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.06 156.11 39.64 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.579 1.174 . . . . 0.0 109.232 -179.046 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.4 m-20 -73.42 142.46 46.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.457 1.098 . . . . 0.0 109.324 -174.105 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 97.1 p -110.12 176.7 4.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 110.043 178.577 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.12 -25.77 55.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.434 1.084 . . . . 0.0 109.261 -176.882 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.4 mt -96.58 -49.25 5.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 1.081 . . . . 0.0 109.227 -172.448 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.9 m -123.93 146.23 29.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.407 1.067 . . . . 0.0 109.294 -175.396 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.6 tttt -106.22 145.98 30.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.567 1.167 . . . . 0.0 109.348 178.798 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.7 m-85 -117.34 127.1 53.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 111.058 -178.507 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.9 t -123.59 129.02 74.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 109.294 174.852 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.409 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 19.1 m -120.59 159.95 24.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.591 1.182 . . . . 0.0 108.285 -178.435 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.2 p -157.41 149.04 22.08 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.541 1.151 . . . . 0.0 108.292 176.658 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.0 p-10 -104.86 32.88 3.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.297 -160.222 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.41 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 68.7 p -135.21 171.85 13.84 Favored 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.645 1.215 . . . . 0.0 110.41 175.164 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.449 ' OD1' HD13 ' A' ' 1' ' ' LEU . 48.9 m-20 -81.45 139.93 34.93 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.574 1.171 . . . . 0.0 109.236 -172.948 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.0 mtp180 52.34 35.13 16.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.586 1.179 . . . . 0.0 110.282 172.48 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.41 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 21.1 p -87.26 -30.09 21.17 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.56 1.163 . . . . 0.0 108.386 -178.174 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.3 p-10 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.258 -179.24 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 65.6 ttp . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.577 0.227 . . . . 0.0 111.03 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.438 HD12 ' HA ' ' A' ' 19' ' ' ASN . 85.2 mt -67.08 -179.2 0.9 Allowed 'General case' 0 C--N 1.328 -0.354 0 O-C-N 124.441 1.088 . . . . 0.0 109.296 -173.035 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.426 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 51.9 pttt -124.14 127.0 47.13 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.424 1.077 . . . . 0.0 109.285 -178.359 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.607 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 67.0 m -121.91 165.26 16.21 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.516 1.135 . . . . 0.0 108.282 174.163 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 92.6 m-20 -97.26 140.27 31.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -175.387 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 31.0 mmmt -88.8 -178.77 5.84 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.41 1.068 . . . . 0.0 109.252 176.072 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 50.7 tp -49.12 -40.4 32.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.586 1.179 . . . . 0.0 109.294 177.077 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 96.5 t -74.63 118.44 70.1 Favored Pre-proline 0 C--N 1.326 -0.431 0 O-C-N 124.5 1.125 . . . . 0.0 109.291 172.53 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 56.3 Cg_endo -79.69 -3.36 12.83 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.458 1.767 . . . . 0.0 110.974 -167.345 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.1 pt -113.77 21.88 5.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.101 . . . . 0.0 109.387 179.486 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -142.17 130.04 21.76 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 1.11 . . . . 0.0 109.322 178.845 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.9 p90 -118.77 153.78 33.87 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.621 1.201 . . . . 0.0 110.966 173.712 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 94.3 mttt -124.07 154.68 39.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.078 . . . . 0.0 109.254 176.77 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.3 m -77.4 133.06 38.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 110.454 -179.407 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.437 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 97.1 m -71.17 146.9 93.01 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.586 1.179 . . . . 0.0 108.399 -177.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.42 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 71.8 Cg_endo -68.96 156.37 65.58 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.457 1.767 . . . . 0.0 110.96 173.29 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.5 134.13 55.82 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.11 . . . . 0.0 110.326 179.612 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.92 -19.45 54.51 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.506 1.129 . . . . 0.0 111.063 177.82 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.497 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 1.8 mptp? -93.82 151.93 19.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 0.772 . . . . 0.0 109.301 176.714 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' ASN . . . . . 0.438 ' HA ' HD12 ' A' ' 1' ' ' LEU . 18.7 t-20 -154.05 -28.52 0.12 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.353 1.033 . . . . 0.0 109.279 -167.097 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 24.1 mt -92.48 154.93 18.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.337 -179.486 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.499 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 82.4 m -110.56 133.91 52.87 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 108.276 172.69 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.414 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 14.5 p90 -121.48 151.58 40.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.444 1.09 . . . . 0.0 111.027 -176.38 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.6 ptpt -132.8 148.42 52.31 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.523 1.139 . . . . 0.0 109.33 169.441 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 78.9 mtp -115.07 138.1 51.26 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.482 1.113 . . . . 0.0 111.025 -176.266 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.407 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 93.9 m-85 -115.95 166.3 12.13 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.501 1.126 . . . . 0.0 110.959 174.398 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 66.8 mtt -115.17 142.96 45.96 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.131 . . . . 0.0 111.026 164.513 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.9 mmm -47.75 -30.71 4.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.083 . . . . 0.0 111.032 -173.405 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -64.96 -67.29 0.45 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.512 1.133 . . . . 0.0 109.953 173.119 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.6 t0 -93.79 82.67 4.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.087 . . . . 0.0 109.26 -174.532 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.488 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.85 -18.75 53.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 109.257 175.385 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.3 m -73.47 -45.69 52.62 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.146 . . . . 0.0 110.348 -172.075 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.6 mm -125.63 125.16 24.99 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -174.792 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.0 Cg_endo -72.05 158.78 51.66 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.518 1.799 . . . . 0.0 110.954 178.697 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 30.9 m -115.24 -19.8 6.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.443 1.089 . . . . 0.0 109.33 -163.808 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 32.7 mtpt -148.01 144.31 27.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.593 1.183 . . . . 0.0 109.323 175.757 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -142.9 147.54 35.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.3 176.603 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -174.7 -162.66 26.61 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.471 1.107 . . . . 0.0 110.978 -177.418 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.607 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 39.1 m -102.96 155.3 18.45 Favored 'General case' 0 C--N 1.326 -0.432 0 N-CA-C 108.229 -1.026 . . . . 0.0 108.229 -179.284 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.502 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.7 tt -160.02 161.69 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.501 1.126 . . . . 0.0 109.254 168.839 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.8 p-10 -89.98 -50.53 5.97 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.441 1.088 . . . . 0.0 109.315 -179.277 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.3 t -115.39 126.75 73.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.271 -177.787 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.8 t -70.2 121.44 83.13 Favored Pre-proline 0 C--N 1.323 -0.556 0 O-C-N 124.49 1.119 . . . . 0.0 108.317 -176.363 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.502 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.4 Cg_endo -73.7 142.11 31.79 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.495 1.787 . . . . 0.0 110.994 -178.784 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.79 157.6 36.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.138 . . . . 0.0 109.322 -179.458 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.6 m-20 -73.6 143.7 46.28 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.588 1.18 . . . . 0.0 109.213 -173.267 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 93.5 p -109.24 176.8 4.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.973 178.559 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.22 -26.22 55.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.163 . . . . 0.0 109.221 -176.472 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -96.18 -48.85 5.47 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 0.0 109.333 -172.308 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.4 m -124.63 146.49 30.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 109.31 -175.298 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.407 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -105.14 145.22 30.86 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 109.336 178.486 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.8 m-85 -116.54 128.43 55.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.433 1.083 . . . . 0.0 110.976 -178.07 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' VAL . . . . . 0.414 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.9 t -124.82 131.39 72.69 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.407 0 O-C-N 124.427 1.079 . . . . 0.0 109.316 173.738 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.41 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 16.6 m -121.17 157.8 29.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.395 1.059 . . . . 0.0 108.28 178.23 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.0 p -153.77 146.27 24.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.127 . . . . 0.0 108.225 173.42 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.1 p-10 -102.79 33.08 3.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 109.281 -159.355 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 76.4 p -134.98 171.32 14.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.403 174.15 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.426 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 48.4 m-20 -78.67 136.56 37.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.404 1.065 . . . . 0.0 109.279 -171.088 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 81.4 mtp180 51.94 33.97 12.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.264 172.882 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.499 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 30.0 p -86.06 -26.34 25.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.443 1.089 . . . . 0.0 108.42 -178.179 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 50.3 p-10 . . . . . 0 C--N 1.326 -0.425 0 O-C-N 124.574 1.171 . . . . 0.0 109.411 177.316 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 94.7 mmm . . . . . 0 N--CA 1.452 -0.371 0 CA-C-O 120.509 0.195 . . . . 0.0 110.979 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.442 HD12 ' HA ' ' A' ' 19' ' ' ASN . 96.0 mt -75.31 -177.62 3.6 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.515 1.134 . . . . 0.0 109.277 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.425 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 53.2 pttt -131.11 133.91 46.08 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.456 1.097 . . . . 0.0 109.394 -179.048 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.606 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 68.6 m -125.05 167.25 15.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.128 . . . . 0.0 108.248 174.799 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 90.3 m-20 -95.53 142.61 27.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.432 1.083 . . . . 0.0 109.327 -171.363 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 61.6 mtpt -78.74 178.99 7.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 109.209 172.243 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 56.6 tp -52.12 -39.88 60.5 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.614 1.196 . . . . 0.0 109.362 169.39 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 84.1 t -78.02 121.13 83.59 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 109.283 171.27 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.6 Cg_endo -80.05 -5.08 13.6 Favored 'Trans proline' 0 C--N 1.359 1.109 0 O-C-N 124.516 1.798 . . . . 0.0 110.933 -166.692 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.8 pt -110.23 20.88 5.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.484 1.115 . . . . 0.0 109.259 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.27 131.78 21.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 109.302 176.65 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -118.13 158.9 24.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 0.0 111.026 179.893 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 59.4 mtpt -118.07 149.19 41.42 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.291 173.269 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 90.4 m -75.86 132.89 40.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 110.35 173.639 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.462 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 92.1 m -71.31 150.55 94.24 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 108.286 -175.755 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.436 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 94.5 Cg_endo -73.23 155.08 51.85 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.425 1.75 . . . . 0.0 111.001 173.047 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -58.46 132.53 54.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.328 179.477 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.64 -14.45 64.14 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.54 1.15 . . . . 0.0 110.996 176.271 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.436 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 2.9 mptp? -96.95 149.87 21.4 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.615 0.832 . . . . 0.0 109.236 176.537 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' ASN . . . . . 0.442 ' HA ' HD12 ' A' ' 1' ' ' LEU . 19.6 t-20 -137.09 -46.66 0.58 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 0.0 109.288 -170.703 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 53.8 mt -85.52 156.56 20.73 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.656 1.222 . . . . 0.0 109.319 -168.244 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.497 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 71.5 m -109.33 130.35 55.5 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.48 1.113 . . . . 0.0 108.277 175.295 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.414 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 17.0 p90 -120.69 151.71 39.16 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.509 1.131 . . . . 0.0 111.015 -174.768 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -133.37 144.8 49.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 109.378 171.598 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.0 mtm -113.53 137.76 51.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.398 1.061 . . . . 0.0 111.002 -177.278 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.417 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 73.1 m-85 -113.51 168.14 10.0 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.609 1.193 . . . . 0.0 111.08 173.867 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.422 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.6 mtt -117.73 142.73 46.92 Favored 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.551 1.157 . . . . 0.0 111.055 164.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -48.62 -27.24 2.69 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.507 1.129 . . . . 0.0 110.998 -173.445 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -61.35 -76.56 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 0.0 110.021 170.052 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.0 t0 -91.45 85.3 5.72 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.122 . . . . 0.0 109.248 -174.95 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.475 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.11 -19.85 53.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.427 1.079 . . . . 0.0 109.273 175.369 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.6 m -71.99 -44.95 62.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 110.41 -172.048 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.4 mm -125.77 126.12 24.91 Favored Pre-proline 0 C--N 1.323 -0.555 0 O-C-N 124.534 1.146 . . . . 0.0 109.419 -174.623 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.8 Cg_endo -70.41 157.68 58.39 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.527 1.804 . . . . 0.0 111.036 178.899 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 22.5 m -113.8 -22.73 4.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 -163.501 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.7 mtpt -148.77 146.6 28.11 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 176.92 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.59 146.76 32.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.152 . . . . 0.0 110.294 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -171.32 -164.53 27.16 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.532 1.145 . . . . 0.0 110.898 -176.845 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.606 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 77.9 m -103.71 154.7 19.26 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 108.232 -1.025 . . . . 0.0 108.232 -179.86 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.503 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.2 tt -160.05 161.43 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.31 170.278 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.3 p-10 -89.05 -50.08 6.38 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.377 1.048 . . . . 0.0 109.363 -178.162 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.6 t -115.2 128.19 72.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 109.235 -178.256 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.0 t -70.09 120.18 76.44 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.602 1.189 . . . . 0.0 108.343 -176.337 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.503 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.1 Cg_endo -71.1 141.03 38.92 Favored 'Trans proline' 0 C--N 1.362 1.257 0 O-C-N 124.367 1.72 . . . . 0.0 110.962 -179.697 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.14 159.18 34.39 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.405 1.066 . . . . 0.0 109.296 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.6 m-20 -72.71 144.11 47.79 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.448 1.093 . . . . 0.0 109.368 -173.669 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 89.9 p -110.47 176.57 4.99 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.535 1.147 . . . . 0.0 110.029 176.375 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.86 -28.47 58.18 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.39 1.056 . . . . 0.0 109.253 -177.232 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.6 mt -94.03 -48.51 6.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 1.098 . . . . 0.0 109.242 -171.529 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.2 m -124.92 146.63 30.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.273 -175.929 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.417 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 87.0 tttt -105.21 145.03 31.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.573 1.171 . . . . 0.0 109.296 179.682 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.3 m-85 -117.17 126.87 53.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.45 1.093 . . . . 0.0 111.017 -177.158 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 52' ' ' VAL . . . . . 0.414 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 58.5 t -124.52 133.37 69.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 173.596 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 18.7 m -122.3 157.58 31.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 108.337 178.088 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.2 p -153.13 147.96 26.4 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.504 1.127 . . . . 0.0 108.245 173.066 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.7 p-10 -104.15 32.22 4.12 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.546 1.154 . . . . 0.0 109.266 -159.264 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 70.6 p -134.45 171.56 14.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 110.468 173.876 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.425 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 50.0 m-20 -79.32 136.72 37.09 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.457 1.098 . . . . 0.0 109.286 -171.327 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.5 mtp180 53.17 33.93 16.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 1.167 . . . . 0.0 110.255 172.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.497 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 30.7 p -87.98 -27.46 22.06 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.603 1.189 . . . . 0.0 108.183 -177.221 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.7 p-10 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 109.217 -179.97 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 93.7 mmm . . . . . 0 N--CA 1.453 -0.288 0 CA-C-O 120.613 0.244 . . . . 0.0 110.957 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.421 HD12 ' HA ' ' A' ' 19' ' ' ASN . 75.8 mt -77.35 -177.14 4.48 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.456 1.097 . . . . 0.0 109.261 -177.607 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 51.6 pttt -129.64 132.64 46.77 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.567 1.167 . . . . 0.0 109.257 179.193 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.588 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 62.2 m -124.47 165.82 17.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.566 1.166 . . . . 0.0 108.297 173.146 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 95.5 m-20 -95.62 143.86 26.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.334 -170.701 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 59.3 mtpt -80.36 179.16 7.84 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.479 1.112 . . . . 0.0 109.285 175.612 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 49.1 tp -54.16 -37.91 64.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.264 168.768 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 85.2 t -78.35 120.55 81.52 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.428 1.08 . . . . 0.0 109.294 170.069 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 56.0 Cg_endo -80.3 -3.34 12.54 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.473 1.775 . . . . 0.0 111.056 -166.314 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -112.15 20.05 6.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.538 1.149 . . . . 0.0 109.255 -179.6 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.91 136.8 25.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.578 1.174 . . . . 0.0 109.252 177.669 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -121.46 158.78 27.65 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.476 1.11 . . . . 0.0 111.017 -179.429 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 97.1 mttt -114.16 148.45 37.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 109.351 172.107 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.1 m -77.18 132.72 38.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 0.0 110.445 171.866 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.402 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 93.6 m -71.1 147.81 93.83 Favored Pre-proline 0 C--N 1.324 -0.537 0 O-C-N 124.639 1.212 . . . . 0.0 108.266 -173.738 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.421 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 84.6 Cg_endo -72.14 156.69 55.27 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.522 1.801 . . . . 0.0 110.995 172.483 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.1 tt0 -58.02 134.51 56.46 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.54 1.15 . . . . 0.0 110.334 -178.904 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.45 -19.8 53.06 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.496 1.122 . . . . 0.0 111.045 176.083 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.527 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 11.0 mptt -90.51 152.67 20.83 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.514 0.773 . . . . 0.0 109.349 177.213 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' ASN . . . . . 0.421 ' HA ' HD12 ' A' ' 1' ' ' LEU . 19.1 t-20 -154.05 -27.3 0.13 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 -166.916 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.411 ' H ' ' H ' ' A' ' 19' ' ' ASN . 37.2 mt -92.39 155.1 18.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.353 179.66 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.423 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 73.6 m -109.6 137.04 48.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 1.1 . . . . 0.0 108.28 169.372 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.411 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.1 p90 -123.25 151.42 42.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.408 1.068 . . . . 0.0 111.006 -178.096 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.7 ptpt -132.27 148.51 52.45 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.627 1.204 . . . . 0.0 109.219 169.859 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 84.9 mtp -112.81 139.51 48.37 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.527 1.142 . . . . 0.0 111.021 -176.569 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.401 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 90.9 m-85 -116.08 164.41 14.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.544 1.153 . . . . 0.0 110.987 174.276 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 66.7 mtt -117.86 141.52 48.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 110.946 164.668 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.0 mmm -47.55 -30.81 3.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 111.044 -172.595 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -61.76 -76.69 0.05 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.554 1.159 . . . . 0.0 109.871 171.047 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.8 t0 -87.7 84.16 7.1 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 0.0 109.338 -174.332 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.492 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.26 -19.38 53.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.424 1.078 . . . . 0.0 109.321 174.78 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.1 m -72.48 -45.51 59.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.442 1.089 . . . . 0.0 110.317 -171.568 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.6 mm -125.66 125.12 24.97 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.396 1.06 . . . . 0.0 109.317 -174.953 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -71.0 158.42 55.39 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.47 1.774 . . . . 0.0 111.001 178.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 31.0 m -116.0 -19.74 6.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.328 1.017 . . . . 0.0 109.318 -162.338 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 40.4 mtpt -147.51 145.11 29.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.156 . . . . 0.0 109.278 176.781 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.79 145.43 31.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.407 1.067 . . . . 0.0 110.277 178.619 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.39 -164.54 28.82 Favored Glycine 0 CA--C 1.528 0.869 0 O-C-N 124.51 1.131 . . . . 0.0 111.003 -178.433 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.588 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.9 m -101.88 155.2 18.3 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 179.617 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.509 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.5 tt -160.07 161.63 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.544 1.152 . . . . 0.0 109.222 168.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.0 p-10 -89.9 -49.53 6.56 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.498 1.124 . . . . 0.0 109.363 -179.257 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 63.2 t -115.1 128.66 72.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.601 1.188 . . . . 0.0 109.275 -178.083 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 41.9 t -70.1 121.71 83.88 Favored Pre-proline 0 C--N 1.326 -0.423 0 O-C-N 124.465 1.103 . . . . 0.0 108.181 -176.241 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.509 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.3 Cg_endo -71.93 140.96 35.92 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.45 1.763 . . . . 0.0 111.003 -178.882 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.21 156.11 39.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.468 1.105 . . . . 0.0 109.332 -178.876 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.4 m-20 -74.24 143.62 45.03 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.581 1.176 . . . . 0.0 109.242 -173.507 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 97.6 p -109.67 176.62 5.01 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.462 1.101 . . . . 0.0 109.985 176.91 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.81 -27.32 57.89 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.405 1.066 . . . . 0.0 109.278 -177.357 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -94.49 -49.04 5.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 0.0 109.269 -171.951 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.5 m -124.49 145.55 31.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 -175.905 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.401 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -106.1 146.09 30.62 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.454 1.096 . . . . 0.0 109.225 178.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 99.3 m-85 -117.31 127.74 54.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 111.064 -178.13 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 52' ' ' VAL . . . . . 0.411 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 59.7 t -122.93 131.94 72.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.138 . . . . 0.0 109.387 174.131 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.423 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 24.6 m -121.19 159.3 26.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 108.343 179.617 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.0 p -157.59 148.71 21.48 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.625 1.203 . . . . 0.0 108.285 175.404 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.1 p-10 -104.8 33.69 3.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 109.409 -158.377 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.421 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 58.3 p -137.31 172.16 13.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 0.0 110.435 175.879 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 51.6 m-20 -80.47 139.25 36.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 109.33 -172.506 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.1 mtp180 52.57 34.68 16.18 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.408 1.067 . . . . 0.0 110.291 172.572 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.421 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.0 p -87.07 -29.94 21.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.101 . . . . 0.0 108.293 -176.783 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.4 p-10 . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.407 1.067 . . . . 0.0 109.244 -178.302 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 99.7 mtp . . . . . 0 N--CA 1.452 -0.358 0 CA-C-O 120.439 0.162 . . . . 0.0 110.982 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.438 HD12 ' HA ' ' A' ' 19' ' ' ASN . 84.1 mt -86.39 -176.66 5.96 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.547 1.154 . . . . 0.0 109.292 179.807 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 53.5 pttt -127.33 128.48 45.98 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.493 1.12 . . . . 0.0 109.25 179.046 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.603 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 63.8 m -120.83 167.1 12.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.154 . . . . 0.0 108.298 173.142 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -95.91 140.0 31.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.135 . . . . 0.0 109.268 -170.735 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.424 ' HG2' ' HG3' ' A' ' 12' ' ' LYS . 99.4 mttt -72.42 177.82 4.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.25 172.437 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.457 HD13 ' O ' ' A' ' 34' ' ' VAL . 56.3 tp -53.65 -38.59 64.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 109.337 164.718 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 89.2 t -78.21 121.4 83.85 Favored Pre-proline 0 C--N 1.326 -0.422 0 O-C-N 124.513 1.133 . . . . 0.0 109.341 170.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.3 Cg_endo -80.08 -4.47 13.26 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.562 1.822 . . . . 0.0 110.884 -166.513 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.9 pt -111.94 20.5 6.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.472 1.107 . . . . 0.0 109.29 -179.664 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -145.23 138.88 26.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 109.281 177.011 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 54.8 p90 -122.77 157.78 31.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.527 1.142 . . . . 0.0 110.929 -175.75 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.424 ' HG3' ' HG2' ' A' ' 5' ' ' LYS . 98.2 mttt -110.82 148.67 31.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 109.364 173.437 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.2 m -82.09 127.95 33.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.586 1.179 . . . . 0.0 110.434 172.613 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.485 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 91.9 m -71.2 143.89 88.98 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 108.234 -173.545 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.417 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 92.9 Cg_endo -71.45 155.06 60.36 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.588 1.836 . . . . 0.0 111.025 173.319 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.88 135.01 56.81 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.537 1.148 . . . . 0.0 110.34 179.328 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.26 -21.78 44.28 Favored Glycine 0 CA--C 1.528 0.883 0 O-C-N 124.615 1.197 . . . . 0.0 110.98 178.322 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.505 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 1.8 mptp? -92.86 151.41 19.99 Favored 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.384 0.696 . . . . 0.0 109.329 177.393 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' ASN . . . . . 0.438 ' HA ' HD12 ' A' ' 1' ' ' LEU . 19.2 t-20 -153.3 -27.81 0.14 Allowed 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 -165.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.407 ' H ' ' H ' ' A' ' 19' ' ' ASN . 24.3 mt -93.83 155.04 17.42 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.561 1.163 . . . . 0.0 109.278 179.654 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.433 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 75.9 m -109.65 136.5 48.9 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.412 1.07 . . . . 0.0 108.292 170.04 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 19.5 p90 -122.28 150.75 41.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 111.01 -178.103 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.5 ptpt -131.65 148.3 52.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.59 1.181 . . . . 0.0 109.261 170.913 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 80.0 mtp -114.01 137.29 51.9 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 111.062 -175.384 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 90.2 m-85 -114.34 164.55 13.78 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.408 1.067 . . . . 0.0 110.99 175.231 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.411 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -117.78 141.65 48.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 0.0 111.047 165.0 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -47.23 -30.57 3.09 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.575 1.172 . . . . 0.0 111.078 -173.033 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.1 t -64.97 -66.74 0.5 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 109.994 173.557 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.1 t0 -95.47 83.72 3.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.564 1.165 . . . . 0.0 109.262 -175.102 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.49 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -79.0 -18.61 53.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 109.288 175.356 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 92.6 m -73.58 -45.58 52.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.458 1.099 . . . . 0.0 110.453 -171.816 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.7 mm -125.62 125.05 25.0 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.444 1.09 . . . . 0.0 109.34 -174.414 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 70.4 Cg_endo -71.91 158.09 53.51 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.394 1.734 . . . . 0.0 110.955 178.455 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.457 ' O ' HD13 ' A' ' 6' ' ' LEU . 33.8 m -116.93 -20.64 5.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.622 1.201 . . . . 0.0 109.285 -164.159 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 39.6 mtpt -143.75 142.45 30.93 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.523 1.139 . . . . 0.0 109.412 178.913 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -145.56 145.01 30.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 110.24 179.28 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.72 -164.78 29.43 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.533 1.146 . . . . 0.0 111.076 -178.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.603 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 77.5 m -101.86 154.97 18.44 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.221 -1.029 . . . . 0.0 108.221 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.511 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -160.06 161.2 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 0.0 109.317 168.945 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.7 p-10 -90.06 -50.67 5.87 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.502 1.127 . . . . 0.0 109.229 -179.135 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.3 t -114.49 127.76 71.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.532 1.145 . . . . 0.0 109.266 -177.031 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 37.4 t -69.99 123.9 89.64 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 0.0 108.278 -173.043 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.511 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.0 Cg_endo -73.05 139.96 30.59 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.444 1.76 . . . . 0.0 110.906 -179.051 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.54 156.3 39.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.316 -178.686 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.3 m-20 -74.9 144.19 43.43 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.466 1.104 . . . . 0.0 109.243 -174.152 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 87.3 p -111.26 176.95 4.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 0.0 110.056 178.213 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.83 -27.63 57.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 0.0 109.36 -176.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -95.09 -48.32 6.0 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.454 1.096 . . . . 0.0 109.244 -171.924 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 27.7 m -124.38 146.67 29.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 -175.884 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -107.82 146.04 32.79 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.484 1.115 . . . . 0.0 109.262 179.009 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.7 m-85 -117.25 126.89 53.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 111.008 -178.426 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.4 t -123.85 128.35 74.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 109.276 174.708 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.433 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 14.4 m -120.15 156.57 30.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.631 1.207 . . . . 0.0 108.261 -178.513 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.5 p -154.55 146.34 23.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 108.374 177.233 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 -102.65 32.56 3.57 Favored 'General case' 0 C--N 1.323 -0.569 0 O-C-N 124.616 1.198 . . . . 0.0 109.206 -158.643 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.423 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 68.6 p -135.47 171.95 13.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.391 1.057 . . . . 0.0 110.323 176.91 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 48.8 m-20 -81.66 140.01 34.63 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.447 1.092 . . . . 0.0 109.232 -171.549 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.6 mtp180 51.13 34.95 12.02 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.112 . . . . 0.0 110.321 173.258 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.423 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.1 p -86.1 -30.06 22.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 108.234 -177.591 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.2 p-10 . . . . . 0 C--N 1.324 -0.541 0 O-C-N 124.532 1.145 . . . . 0.0 109.33 -177.837 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 99.1 mtp . . . . . 0 N--CA 1.452 -0.336 0 CA-C-O 120.486 0.184 . . . . 0.0 111.085 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 85.2 mt -85.58 -176.75 6.2 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.552 1.158 . . . . 0.0 109.279 179.038 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.4 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 53.6 pttt -128.08 128.32 44.69 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.529 1.143 . . . . 0.0 109.243 176.946 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.604 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 62.9 m -120.95 167.1 12.93 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.463 1.102 . . . . 0.0 108.222 173.386 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.4 m-20 -95.48 139.66 31.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.382 1.052 . . . . 0.0 109.346 -170.853 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.419 ' HG2' ' HG3' ' A' ' 12' ' ' LYS . 99.6 mttt -72.06 177.82 4.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 0.0 109.308 172.186 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 49.2 tp -54.85 -37.43 66.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.266 165.187 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 90.6 t -78.11 121.16 83.58 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.391 1.057 . . . . 0.0 109.344 170.53 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.5 Cg_endo -80.17 -3.77 12.83 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.509 1.794 . . . . 0.0 110.985 -166.398 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -112.77 20.18 6.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.473 1.108 . . . . 0.0 109.323 -179.625 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -145.08 139.03 27.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 177.69 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 54.7 p90 -122.8 158.33 30.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 111.034 -175.904 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.419 ' HG3' ' HG2' ' A' ' 5' ' ' LYS . 98.0 mttt -111.33 148.52 32.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 109.332 173.346 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 84.9 m -81.97 127.66 33.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.42 1.075 . . . . 0.0 110.375 172.246 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.505 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 90.7 m -71.06 143.66 89.02 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 108.282 -172.937 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.44 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 87.9 Cg_endo -70.17 154.89 65.71 Favored 'Trans proline' 0 C--N 1.361 1.229 0 O-C-N 124.509 1.794 . . . . 0.0 110.956 173.024 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -58.6 135.7 57.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 0.0 110.311 179.89 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.32 -20.07 51.94 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.59 1.181 . . . . 0.0 110.994 177.322 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.475 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 10.8 mptt -90.06 153.1 20.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 0.75 . . . . 0.0 109.254 176.94 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 41.1 t30 -151.52 -29.17 0.18 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.375 -166.423 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.5 mt -95.55 156.71 16.21 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.416 1.072 . . . . 0.0 109.322 -179.914 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.413 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 77.7 m -108.92 138.65 44.92 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 108.31 166.853 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.6 p90 -123.15 150.49 43.22 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.43 1.082 . . . . 0.0 110.929 -178.101 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.1 ptpt -132.18 148.06 52.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 109.257 170.91 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 81.6 mtp -112.99 139.32 48.73 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.442 1.089 . . . . 0.0 110.975 -175.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.41 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 90.0 m-85 -116.25 164.86 13.88 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.514 1.134 . . . . 0.0 110.89 174.77 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.416 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.1 mtt -118.08 141.31 48.61 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.536 1.147 . . . . 0.0 111.049 164.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.0 mmm -47.23 -29.78 2.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 110.997 -173.055 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -62.25 -76.13 0.06 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.458 1.099 . . . . 0.0 109.992 171.013 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.7 t0 -89.26 84.78 6.5 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.481 1.113 . . . . 0.0 109.348 -174.462 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.484 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.58 -19.21 53.29 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.525 1.141 . . . . 0.0 109.254 174.99 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.8 m -72.81 -45.15 59.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.439 1.087 . . . . 0.0 110.402 -171.959 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.1 mm -125.58 125.71 25.01 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 109.276 -174.778 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.6 Cg_endo -71.2 159.09 53.09 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.576 1.829 . . . . 0.0 110.978 179.134 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 33.0 m -116.08 -19.92 6.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.585 1.178 . . . . 0.0 109.3 -163.734 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 42.3 mtpt -147.76 145.14 28.69 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.57 1.169 . . . . 0.0 109.342 177.553 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.98 146.55 31.98 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.548 1.155 . . . . 0.0 110.234 179.045 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.38 -164.88 29.37 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.502 1.126 . . . . 0.0 110.963 -179.489 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.604 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 75.9 m -101.27 154.73 18.52 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.287 -1.005 . . . . 0.0 108.287 179.273 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.504 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.3 tt -160.18 161.26 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 109.35 169.593 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.2 p-10 -90.08 -50.2 6.14 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.603 1.19 . . . . 0.0 109.335 -179.428 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.2 t -114.97 127.26 72.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.508 1.13 . . . . 0.0 109.32 -177.384 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.6 t -70.0 122.42 86.03 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 0.0 108.333 -176.115 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.504 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.8 Cg_endo -73.4 141.95 32.55 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.397 1.735 . . . . 0.0 110.998 -178.928 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.3 mttt -68.84 156.58 38.16 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.511 1.132 . . . . 0.0 109.376 -178.654 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -74.98 144.45 43.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.316 -173.407 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 89.5 p -110.18 176.95 4.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.971 177.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.89 -27.56 57.75 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.448 1.092 . . . . 0.0 109.35 -176.942 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -95.15 -48.36 5.97 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.602 1.188 . . . . 0.0 109.273 -171.954 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.0 m -124.26 146.43 29.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.586 1.179 . . . . 0.0 109.312 -176.001 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.41 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -106.68 145.93 31.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 109.277 178.585 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 99.0 m-85 -117.3 127.54 54.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.428 1.08 . . . . 0.0 110.889 -178.441 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 59.8 t -123.96 130.0 74.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 109.262 175.17 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.413 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 23.0 m -119.59 156.1 31.0 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.485 1.116 . . . . 0.0 108.275 179.697 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.8 p -154.04 146.0 23.57 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.617 1.198 . . . . 0.0 108.319 175.627 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 -102.88 32.45 3.68 Favored 'General case' 0 C--N 1.323 -0.57 0 O-C-N 124.467 1.104 . . . . 0.0 109.337 -158.138 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.425 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 65.5 p -135.93 171.2 14.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 110.378 176.57 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.4 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 49.6 m-20 -81.19 139.94 35.25 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.364 -171.356 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 73.3 mtp180 51.23 34.88 12.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.251 174.116 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.425 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.4 p -85.33 -29.99 24.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.097 . . . . 0.0 108.345 -178.067 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.3 p-10 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.438 1.086 . . . . 0.0 109.256 -177.635 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 66.4 mtt . . . . . 0 N--CA 1.452 -0.338 0 CA-C-O 120.533 0.206 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 86.0 mt -88.57 -177.4 5.58 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.408 1.067 . . . . 0.0 109.271 -175.06 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.475 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 0.2 OUTLIER -129.79 121.9 27.71 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.424 1.077 . . . . 0.0 109.301 178.899 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.654 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 63.4 m -116.87 165.64 13.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.434 1.084 . . . . 0.0 108.391 174.523 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 87.6 m-20 -94.61 140.25 30.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.133 . . . . 0.0 109.322 -168.131 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.7 mttt -70.28 178.1 3.01 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.537 1.148 . . . . 0.0 109.263 171.048 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 53.8 tp -54.21 -38.53 65.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.339 164.933 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 87.1 t -76.37 120.96 83.95 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.156 . . . . 0.0 109.229 171.062 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.8 Cg_endo -80.1 -4.16 13.08 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.455 1.766 . . . . 0.0 110.986 -166.76 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.3 pt -112.53 19.45 7.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.455 1.097 . . . . 0.0 109.301 -179.527 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -145.15 137.98 26.26 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.427 1.079 . . . . 0.0 109.237 177.414 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.5 p90 -123.67 157.25 34.29 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 0.0 110.969 -176.486 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.8 mttt -110.69 149.1 30.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.135 . . . . 0.0 109.297 173.03 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.6 m -79.18 128.31 33.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 110.37 170.44 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.439 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 81.8 m -70.84 149.3 95.06 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 108.239 -173.317 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.473 ' HD2' ' HB2' ' A' ' 38' ' ' CYS . 98.7 Cg_endo -71.76 155.68 58.09 Favored 'Trans proline' 0 C--N 1.361 1.212 0 O-C-N 124.46 1.768 . . . . 0.0 111.045 173.293 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.1 tt0 -57.84 135.64 56.88 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 110.29 -178.895 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.66 -19.63 53.6 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.461 1.101 . . . . 0.0 110.947 175.579 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.725 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -90.12 153.02 20.85 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 0.741 . . . . 0.0 109.264 178.313 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 41.3 t30 -150.98 -29.89 0.19 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.281 -164.571 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 24.7 mt -95.47 157.65 15.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.444 1.09 . . . . 0.0 109.287 179.378 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.439 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 81.2 m -108.89 138.92 44.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 108.302 167.378 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 15.5 p90 -123.31 151.23 42.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 111.027 -178.468 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.1 ptpt -133.45 142.28 48.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.59 1.181 . . . . 0.0 109.365 169.712 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.3 mtm -112.15 138.23 49.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 111.025 -176.817 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.419 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 72.1 m-85 -113.67 167.96 10.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.153 . . . . 0.0 111.043 175.128 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.414 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.1 mtt -117.9 142.62 47.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 111.031 164.906 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.3 mmm -47.86 -28.33 2.57 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.448 1.092 . . . . 0.0 110.979 -173.208 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -61.13 -75.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 109.964 171.028 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.9 t0 -91.82 85.32 5.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 109.252 -174.803 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.473 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.46 -19.99 51.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.426 1.079 . . . . 0.0 109.332 175.386 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 89.9 m -72.89 -43.84 62.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 0.0 110.381 -172.39 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 42.5 mm -124.38 124.69 25.75 Favored Pre-proline 0 C--N 1.326 -0.419 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 -176.124 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 58.5 Cg_endo -67.71 157.13 63.16 Favored 'Trans proline' 0 C--N 1.362 1.266 0 O-C-N 124.511 1.795 . . . . 0.0 110.994 176.304 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 31.0 m -114.83 -20.88 5.69 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.557 0 O-C-N 124.464 1.103 . . . . 0.0 109.339 -164.673 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 41.4 mtpt -149.43 146.26 27.35 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.439 1.087 . . . . 0.0 109.314 177.121 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.96 147.72 33.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 110.33 -179.309 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.11 -164.15 27.18 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.418 1.074 . . . . 0.0 110.933 -177.285 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.654 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 19.4 m -104.84 155.28 19.06 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 108.33 -0.989 . . . . 0.0 108.33 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.504 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.7 tt -160.85 161.26 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.456 1.097 . . . . 0.0 109.334 170.416 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 40' ' ' ASP . . . . . 0.428 ' HB3' ' HE3' ' A' ' 18' ' ' LYS . 22.1 p-10 -90.0 -51.38 5.5 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.413 1.071 . . . . 0.0 109.313 -179.505 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 67.1 t -114.03 125.31 71.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 0.0 109.356 -175.133 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 38.5 t -70.18 121.33 82.78 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 108.327 -172.687 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.504 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.0 Cg_endo -72.17 140.5 34.29 Favored 'Trans proline' 0 C--N 1.359 1.096 0 O-C-N 124.473 1.775 . . . . 0.0 110.976 179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.86 158.96 34.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 109.342 -179.551 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.5 m-20 -74.29 143.97 44.77 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.451 1.095 . . . . 0.0 109.302 -174.231 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 85.6 p -111.33 176.78 4.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.402 1.064 . . . . 0.0 109.991 178.047 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.35 -27.61 56.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.429 1.081 . . . . 0.0 109.262 -176.474 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.7 mt -95.59 -47.71 6.11 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 -171.833 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.8 m -124.97 147.08 29.66 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.391 0 O-C-N 124.384 1.052 . . . . 0.0 109.236 -175.965 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.419 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.8 tttt -107.26 145.86 32.18 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.396 1.06 . . . . 0.0 109.274 179.708 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.7 m-85 -117.49 126.67 53.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.452 1.095 . . . . 0.0 110.986 -178.133 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 58.5 t -124.81 129.24 73.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 109.324 173.637 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.439 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 12.2 m -120.98 154.88 35.4 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.527 1.142 . . . . 0.0 108.273 -178.862 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.4 p -151.07 144.04 24.59 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 0.0 108.316 175.035 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.9 p-10 -100.51 32.52 3.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.409 1.068 . . . . 0.0 109.272 -159.382 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 76.1 p -135.0 172.26 13.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.47 1.106 . . . . 0.0 110.427 175.43 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.475 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 51.6 m-20 -78.87 137.09 37.5 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 1.086 . . . . 0.0 109.354 -171.628 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 79.7 mtp180 52.47 32.93 12.19 Favored 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.53 1.144 . . . . 0.0 110.212 170.92 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.421 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 29.0 p -87.2 -27.51 22.96 Favored 'General case' 0 C--N 1.322 -0.615 0 O-C-N 124.481 1.113 . . . . 0.0 108.245 -178.235 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.2 p-10 . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.503 1.127 . . . . 0.0 109.364 -179.371 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 98.2 mtp . . . . . 0 N--CA 1.452 -0.37 0 CA-C-O 120.498 0.19 . . . . 0.0 111.021 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.455 HD12 ' HA ' ' A' ' 19' ' ' ASN . 96.0 mt -73.15 179.9 3.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.428 1.08 . . . . 0.0 109.253 -172.387 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 53.8 pttt -130.6 131.11 44.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 109.327 -179.832 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.633 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 67.5 m -122.32 166.44 14.66 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 108.271 173.828 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.3 m-20 -98.04 143.18 28.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.393 1.058 . . . . 0.0 109.244 -174.266 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.7 mmmt -90.65 -176.89 4.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 177.101 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 51.9 tp -53.12 -38.36 62.57 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 177.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 85.9 t -74.7 119.53 77.13 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.579 1.175 . . . . 0.0 109.447 172.912 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 56.8 Cg_endo -79.83 -4.11 13.21 Favored 'Trans proline' 0 C--N 1.358 1.052 0 O-C-N 124.528 1.804 . . . . 0.0 111.06 -166.918 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.8 pt -113.98 21.2 6.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 179.039 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -141.61 129.81 22.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.552 1.157 . . . . 0.0 109.258 179.545 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.1 p90 -116.88 153.67 32.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 111.056 171.844 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 93.7 mttt -123.08 151.18 42.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 109.299 174.219 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 77.2 m -74.73 136.9 41.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 110.312 -179.031 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.405 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 98.3 m -71.09 149.77 94.66 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 0.0 108.297 -179.141 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.409 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 90.4 Cg_endo -71.83 156.23 57.08 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.471 1.774 . . . . 0.0 110.949 174.146 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.69 130.06 44.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 110.243 -179.639 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.66 -15.92 60.34 Favored Glycine 0 CA--C 1.529 0.916 0 O-C-N 124.523 1.139 . . . . 0.0 111.046 175.86 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.426 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 2.6 mptp? -95.08 149.36 21.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.409 0.711 . . . . 0.0 109.31 176.037 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' ASN . . . . . 0.455 ' HA ' HD12 ' A' ' 1' ' ' LEU . 19.6 t-20 -136.48 -47.73 0.63 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.548 1.155 . . . . 0.0 109.267 -170.265 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 47.6 mt -85.54 156.12 20.9 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.44 1.088 . . . . 0.0 109.341 -166.674 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.434 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 76.0 m -107.81 130.5 54.97 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.488 1.117 . . . . 0.0 108.239 176.336 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.0 p90 -121.42 151.82 39.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 111.036 -176.804 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 14.9 ptpt -132.75 148.02 52.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.559 1.162 . . . . 0.0 109.289 171.264 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 83.8 mtp -112.37 138.04 49.67 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.559 1.162 . . . . 0.0 111.014 -176.299 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 93.6 m-85 -114.97 164.33 14.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 111.03 174.475 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 66.3 mtt -117.33 142.96 46.46 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.454 1.096 . . . . 0.0 111.004 164.09 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.0 mmm -47.8 -31.32 4.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 110.967 -172.637 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -62.39 -77.3 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.421 1.075 . . . . 0.0 110.044 171.099 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.6 t0 -86.17 83.98 7.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.611 1.194 . . . . 0.0 109.278 -173.545 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.515 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.33 -19.14 54.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 175.347 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 88.9 m -73.16 -45.97 53.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.463 -171.668 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.5 mm -124.76 124.41 25.56 Favored Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.14 . . . . 0.0 109.36 -174.913 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 66.4 Cg_endo -71.99 157.77 53.91 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.484 1.781 . . . . 0.0 111.084 178.816 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 29.1 m -114.7 -20.75 5.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.144 . . . . 0.0 109.305 -161.421 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 32.2 mtpt -147.56 143.0 27.46 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.459 1.099 . . . . 0.0 109.318 174.624 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -143.72 140.64 30.1 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.499 1.124 . . . . 0.0 110.253 179.15 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -168.98 -163.72 23.48 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.461 1.101 . . . . 0.0 110.913 -175.498 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.633 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 34.9 m -105.04 155.03 19.35 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 108.296 -1.001 . . . . 0.0 108.296 -179.247 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.459 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.0 tt -159.85 161.81 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.592 1.182 . . . . 0.0 109.256 169.004 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.6 p-10 -89.43 -48.83 7.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.425 1.078 . . . . 0.0 109.319 -179.402 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.2 t -114.52 128.06 71.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.335 -178.277 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.5 t -70.14 123.18 88.33 Favored Pre-proline 0 C--N 1.324 -0.538 0 O-C-N 124.517 1.136 . . . . 0.0 108.238 -173.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.459 ' HD3' HD13 ' A' ' 39' ' ' ILE . 53.7 Cg_endo -71.18 139.62 35.77 Favored 'Trans proline' 0 C--N 1.359 1.086 0 O-C-N 124.603 1.843 . . . . 0.0 111.126 -178.792 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.46 156.57 39.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 109.253 -178.967 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.6 m-20 -74.55 143.61 44.42 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -173.835 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.1 p -110.25 177.32 4.74 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.502 1.126 . . . . 0.0 109.951 176.916 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -76.62 -26.66 55.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.286 -177.751 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -95.51 -49.08 5.56 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 -172.009 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.7 m -124.01 144.41 33.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.14 . . . . 0.0 109.301 -175.501 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.6 tttt -106.06 145.59 31.22 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 109.29 179.504 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.8 m-85 -116.44 127.1 54.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 111.037 -178.38 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.4 t -123.68 128.93 74.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.411 1.069 . . . . 0.0 109.256 174.423 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.434 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 14.6 m -121.34 159.65 25.64 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.5 1.125 . . . . 0.0 108.387 -179.342 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.1 p -157.08 149.95 23.59 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.567 1.167 . . . . 0.0 108.342 176.223 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.6 p-10 -105.17 33.05 3.84 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.556 1.16 . . . . 0.0 109.338 -159.044 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.423 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 60.4 p -135.29 170.73 15.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 110.37 174.407 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 50.1 m-20 -80.61 139.41 36.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.33 -172.36 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.1 mtp180 53.18 35.64 20.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.285 173.24 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.423 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.4 p -88.54 -30.51 19.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 108.338 -176.295 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.0 p-10 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.536 1.147 . . . . 0.0 109.318 -179.317 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 4.2 mpp? . . . . . 0 N--CA 1.452 -0.371 0 CA-C-O 120.41 0.148 . . . . 0.0 111.015 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.437 HD13 ' OD1' ' A' ' 57' ' ' ASP . 0.1 OUTLIER -65.81 176.87 1.43 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.58 1.175 . . . . 0.0 109.249 -175.104 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 56.4 pttt -130.06 133.37 46.66 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.517 1.136 . . . . 0.0 109.3 175.284 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.647 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 56.2 m -128.02 166.66 17.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.39 1.056 . . . . 0.0 108.208 179.167 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 80.0 m-20 -95.61 139.98 31.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 109.426 -177.755 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 31.3 mmmt -87.04 -178.76 6.34 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.542 1.152 . . . . 0.0 109.353 176.003 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 50.2 tp -49.64 -39.74 37.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.581 1.176 . . . . 0.0 109.314 177.571 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 91.0 t -74.42 118.38 69.41 Favored Pre-proline 0 C--N 1.323 -0.547 0 O-C-N 124.545 1.153 . . . . 0.0 109.383 171.804 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 56.8 Cg_endo -80.04 -2.94 12.43 Favored 'Trans proline' 0 C--N 1.358 1.067 0 O-C-N 124.573 1.828 . . . . 0.0 111.031 -166.952 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.2 pt -113.85 21.39 6.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.446 1.091 . . . . 0.0 109.299 179.571 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -142.48 129.86 21.16 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.537 1.148 . . . . 0.0 109.369 179.052 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 56.1 p90 -117.38 153.02 33.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 110.973 174.269 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.4 mttt -125.2 150.31 47.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.39 1.057 . . . . 0.0 109.302 174.283 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 72.2 m -74.99 138.81 42.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 0.0 110.354 176.48 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 93.9 m -70.59 155.8 92.87 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.395 1.06 . . . . 0.0 108.34 -176.603 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.451 ' HD2' ' HB2' ' A' ' 38' ' ' CYS . 97.6 Cg_endo -70.98 156.91 59.32 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.478 1.778 . . . . 0.0 111.009 173.641 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.94 130.63 46.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.61 1.194 . . . . 0.0 110.364 -177.697 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.62 -14.79 63.74 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.624 1.202 . . . . 0.0 111.038 175.639 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.428 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 2.7 mptp? -95.86 148.79 22.24 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.512 0.772 . . . . 0.0 109.279 177.593 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -135.0 -47.53 0.73 Allowed 'General case' 0 N--CA 1.451 -0.382 0 O-C-N 124.439 1.087 . . . . 0.0 109.34 -168.48 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 39.1 mt -87.41 159.34 18.73 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.564 1.165 . . . . 0.0 109.396 -165.76 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.431 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 72.8 m -108.38 130.85 55.2 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.579 1.175 . . . . 0.0 108.307 176.894 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.406 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 18.0 p90 -123.58 152.33 41.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 110.929 -178.345 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.1 ptpt -132.18 148.96 52.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 109.344 171.1 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 81.8 mtp -112.47 137.14 51.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 111.013 -175.573 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 92.3 m-85 -114.72 166.18 12.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.65 1.219 . . . . 0.0 110.962 174.7 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.3 mtt -117.38 141.58 48.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.083 . . . . 0.0 111.029 164.195 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.3 mmm -47.69 -31.01 4.25 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.564 1.165 . . . . 0.0 111.023 -172.738 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -64.93 -67.43 0.44 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.145 . . . . 0.0 109.997 172.937 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.8 t0 -93.62 82.9 4.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 109.201 -174.559 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.501 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.84 -18.37 54.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.367 175.301 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.6 m -73.72 -45.75 50.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.392 1.057 . . . . 0.0 110.409 -172.213 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.2 mm -125.5 125.17 25.08 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.38 1.05 . . . . 0.0 109.234 -174.69 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.8 Cg_endo -72.03 159.06 51.11 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.367 1.72 . . . . 0.0 111.093 178.831 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 32.2 m -115.16 -20.09 6.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.445 1.091 . . . . 0.0 109.223 -163.809 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 33.7 mtpt -148.44 147.22 28.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 109.346 175.788 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.84 144.88 31.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.115 . . . . 0.0 110.219 178.126 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.44 -164.73 28.42 Favored Glycine 0 CA--C 1.528 0.896 0 O-C-N 124.483 1.114 . . . . 0.0 110.932 -177.18 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.647 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 8.1 m -108.33 155.57 20.38 Favored 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.293 -1.003 . . . . 0.0 108.293 -179.722 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.478 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.5 tt -159.96 161.17 1.55 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.491 1.119 . . . . 0.0 109.339 171.89 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.3 p-10 -88.75 -48.67 7.34 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.415 1.072 . . . . 0.0 109.349 -177.717 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.1 t -114.61 127.79 71.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.525 1.14 . . . . 0.0 109.275 -179.164 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.5 t -69.73 122.36 85.6 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.453 1.095 . . . . 0.0 108.26 -173.779 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.478 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.4 Cg_endo -70.79 138.13 33.89 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.522 1.801 . . . . 0.0 110.931 -178.634 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.0 156.23 39.44 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 -179.091 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.7 m-20 -73.51 142.6 46.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.554 1.159 . . . . 0.0 109.378 -174.082 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 93.9 p -110.82 176.67 4.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.961 178.731 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.36 -25.56 54.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.577 1.173 . . . . 0.0 109.242 -176.393 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -96.1 -49.25 5.33 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.452 1.095 . . . . 0.0 109.416 -172.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.4 m -124.23 146.12 30.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.093 . . . . 0.0 109.318 -175.287 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -106.33 146.07 30.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.446 1.091 . . . . 0.0 109.332 178.754 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.9 m-85 -117.45 127.45 54.02 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.543 1.152 . . . . 0.0 110.961 -178.51 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 52' ' ' VAL . . . . . 0.406 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.9 t -124.23 128.29 73.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 174.766 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 53' ' ' CYS . . . . . 0.431 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 18.5 m -120.27 160.6 22.65 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 108.412 -178.682 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.6 p -157.34 148.94 22.11 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.58 1.175 . . . . 0.0 108.271 177.485 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.6 p-10 -104.78 33.08 3.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.566 1.166 . . . . 0.0 109.294 -159.571 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.403 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 73.9 p -135.53 172.4 13.07 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.621 1.2 . . . . 0.0 110.425 174.898 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.437 ' OD1' HD13 ' A' ' 1' ' ' LEU . 43.9 m-20 -80.07 139.9 36.71 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.448 1.093 . . . . 0.0 109.318 -173.896 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.0 mtp180 52.29 35.26 16.6 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.135 . . . . 0.0 110.294 170.874 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.403 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 16.6 p -87.87 -30.01 20.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 108.32 -177.474 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.9 p-10 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 -178.453 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 59.9 pttt . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.194 -0.669 . . . . 0.0 109.194 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.592 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 62.6 m -126.3 173.5 9.27 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.449 1.093 . . . . 0.0 108.325 176.071 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 90.8 m-20 -96.55 140.89 30.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.551 1.157 . . . . 0.0 109.352 -170.649 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 99.5 mttt -69.58 178.42 2.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.446 1.091 . . . . 0.0 109.245 168.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 44.1 tp -54.08 -37.12 63.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.244 167.655 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 87.1 t -81.92 120.66 78.05 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.288 169.397 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 50.8 Cg_endo -80.23 -4.74 13.31 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.609 1.847 . . . . 0.0 111.108 -165.388 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.7 pt -108.19 19.69 5.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.41 1.069 . . . . 0.0 109.188 -178.565 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -145.9 136.09 23.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.267 173.557 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 53.9 p90 -115.55 160.16 20.32 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.512 1.133 . . . . 0.0 110.932 -175.434 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 56.3 mtpt -116.74 145.72 43.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.414 1.071 . . . . 0.0 109.386 170.688 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.1 m -81.06 130.23 34.92 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 110.373 171.175 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 92.5 m -70.93 150.64 95.08 Favored Pre-proline 0 C--N 1.324 -0.528 0 O-C-N 124.535 1.147 . . . . 0.0 108.411 -174.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.424 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 75.6 Cg_endo -70.46 156.41 61.58 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.448 1.762 . . . . 0.0 111.068 175.524 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -56.43 131.01 47.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.331 -179.42 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.15 -18.43 57.48 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.574 1.172 . . . . 0.0 111.055 177.554 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.433 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 2.5 mptp? -94.88 148.45 22.29 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.429 0.723 . . . . 0.0 109.263 176.357 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -135.6 -49.4 0.71 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.092 . . . . 0.0 109.305 -170.472 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 48.2 mt -85.16 156.91 20.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.13 . . . . 0.0 109.283 -164.263 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.413 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 73.3 m -107.46 129.27 54.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.52 1.138 . . . . 0.0 108.292 177.795 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.0 p90 -121.55 151.68 40.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.135 . . . . 0.0 110.992 -177.129 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.421 ' HE3' ' HA ' ' A' ' 60' ' ' ASN . 17.1 ptpt -131.89 148.54 52.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 109.351 172.689 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 85.2 mtp -112.37 137.63 50.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 111.016 -176.575 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 93.2 m-85 -115.81 166.62 11.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.926 172.182 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.0 mtt -115.25 143.62 44.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 110.996 163.938 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.9 mmm -48.28 -30.88 5.25 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 0.0 111.028 -172.082 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.1 t -62.35 -76.64 0.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.099 170.415 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 59.8 t0 -85.62 81.97 8.43 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.515 1.135 . . . . 0.0 109.312 -174.083 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.482 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.02 -18.14 56.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.255 174.426 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 90.2 m -73.14 -44.98 59.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.581 1.176 . . . . 0.0 110.365 -172.004 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 36.7 mm -126.33 124.81 24.51 Favored Pre-proline 0 C--N 1.323 -0.556 0 O-C-N 124.534 1.146 . . . . 0.0 109.387 -174.55 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.7 Cg_endo -71.82 158.18 53.57 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.531 1.806 . . . . 0.0 110.986 178.659 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 30.0 m -116.13 -21.9 4.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.359 1.037 . . . . 0.0 109.26 -162.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 40.6 mtpt -148.21 145.69 28.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.298 178.39 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -145.38 144.1 30.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 0.0 110.252 -179.443 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -169.86 -166.04 28.19 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.515 1.134 . . . . 0.0 110.965 -176.682 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.592 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 15.9 m -106.58 154.98 20.11 Favored 'General case' 0 C--N 1.324 -0.519 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 179.888 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.479 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.6 tt -160.04 161.78 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.596 1.185 . . . . 0.0 109.236 170.583 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.5 p-10 -89.04 -48.56 7.33 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.59 1.181 . . . . 0.0 109.283 -178.823 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.0 t -114.5 128.67 71.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.243 -178.766 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.5 t -69.9 122.88 87.43 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 108.217 -173.55 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.479 ' HD3' HD13 ' A' ' 39' ' ' ILE . 46.7 Cg_endo -70.11 137.9 35.48 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.463 1.77 . . . . 0.0 110.931 -178.617 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.21 156.23 39.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 -179.287 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.2 m-20 -73.34 142.29 47.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.526 1.141 . . . . 0.0 109.316 -174.204 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 91.5 p -110.2 176.51 5.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.553 1.158 . . . . 0.0 110.035 177.781 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.04 -24.41 55.17 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.492 1.12 . . . . 0.0 109.385 -176.654 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.5 mt -96.97 -49.35 5.06 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.501 1.125 . . . . 0.0 109.339 -172.503 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.4 m -124.75 145.83 31.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.568 1.168 . . . . 0.0 109.281 -175.175 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -106.02 145.84 30.87 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.564 1.165 . . . . 0.0 109.364 179.143 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.7 m-85 -117.01 128.12 54.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 111.095 -178.309 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 55.7 t -124.5 130.21 73.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.121 . . . . 0.0 109.312 173.728 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.413 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 19.8 m -121.51 159.93 25.29 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.49 1.119 . . . . 0.0 108.218 -179.101 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.1 p -158.01 148.81 20.82 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.528 1.143 . . . . 0.0 108.289 177.062 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.3 p-10 -104.84 33.71 3.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -160.431 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.426 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 62.1 p -135.07 170.84 15.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 110.333 175.566 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 49.2 m-20 -80.75 137.68 36.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.397 1.06 . . . . 0.0 109.261 -171.176 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.1 mtp180 52.5 35.32 17.43 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 110.382 173.125 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.426 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 23.4 p -86.23 -29.83 22.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.648 1.217 . . . . 0.0 108.28 -177.302 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.421 ' HA ' ' HE3' ' A' ' 23' ' ' LYS . 51.1 p-10 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.549 1.155 . . . . 0.0 109.347 -177.776 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.411 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 16.7 ptmt . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.643 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 58.0 m -118.58 164.98 14.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.362 1.039 . . . . 0.0 108.391 -177.192 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 91.1 m-20 -95.43 140.04 30.86 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.13 . . . . 0.0 109.31 -170.069 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.0 mttt -69.78 179.35 2.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.418 1.074 . . . . 0.0 109.362 171.172 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 51.3 tp -54.39 -36.35 63.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 165.7 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.408 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 92.6 t -78.8 116.52 60.38 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.148 . . . . 0.0 109.254 171.015 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.408 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 51.2 Cg_exo -66.04 -18.51 56.93 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.502 1.79 . . . . 0.0 111.035 -169.407 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.9 pt -106.63 23.5 2.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.328 -171.444 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -146.37 137.45 24.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 173.441 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.8 p90 -117.62 157.75 25.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.555 1.159 . . . . 0.0 111.049 -176.493 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.4 mttt -113.48 145.41 41.23 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.566 1.166 . . . . 0.0 109.408 168.166 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 88.5 m -76.96 132.68 39.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.378 1.049 . . . . 0.0 110.428 170.636 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.454 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 92.2 m -70.43 149.32 95.68 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 108.272 -173.767 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.432 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 89.8 Cg_endo -74.85 156.89 43.67 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.43 1.752 . . . . 0.0 111.117 177.184 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.76 131.58 49.66 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.551 1.157 . . . . 0.0 110.303 179.622 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.3 -18.51 57.34 Favored Glycine 0 CA--C 1.531 1.091 0 O-C-N 124.453 1.095 . . . . 0.0 111.045 177.338 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.432 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 2.5 mptp? -96.48 149.78 21.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.606 0.827 . . . . 0.0 109.329 177.808 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.4 t-20 -135.73 -46.96 0.67 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.607 1.192 . . . . 0.0 109.307 -170.095 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 55.3 mt -87.4 160.03 18.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.437 1.086 . . . . 0.0 109.211 -165.317 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.4 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 71.2 m -107.99 132.92 53.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 108.327 174.339 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.422 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.4 p90 -122.54 151.78 41.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.595 1.184 . . . . 0.0 111.01 -177.297 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.0 ptpt -132.8 143.92 49.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.134 . . . . 0.0 109.218 169.506 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.5 mtm -112.56 137.93 50.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.092 . . . . 0.0 111.038 -178.356 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.432 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 80.3 m-85 -112.68 168.57 9.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 110.996 174.324 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.403 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -116.5 142.84 46.35 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.568 1.167 . . . . 0.0 111.027 164.281 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.1 mmm -47.31 -30.03 2.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.633 1.208 . . . . 0.0 111.1 -173.692 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -64.24 -66.79 0.5 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.519 1.137 . . . . 0.0 110.022 173.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.6 t0 -96.37 83.63 3.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 109.31 -175.876 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.471 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.78 -19.87 51.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 0.0 109.331 175.049 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.8 m -72.03 -44.98 62.51 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.493 1.12 . . . . 0.0 110.411 -172.454 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.7 mm -125.77 126.15 24.91 Favored Pre-proline 0 C--N 1.326 -0.426 0 O-C-N 124.527 1.142 . . . . 0.0 109.312 -175.173 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.8 Cg_endo -70.09 157.53 59.45 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.537 1.809 . . . . 0.0 111.045 178.151 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 27.6 m -113.82 -21.58 5.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.402 1.064 . . . . 0.0 109.206 -164.336 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 41.9 mtpt -148.97 146.44 27.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.573 1.171 . . . . 0.0 109.406 177.557 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.82 146.72 32.23 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.519 1.137 . . . . 0.0 110.352 179.803 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.7 -164.37 28.03 Favored Glycine 0 CA--C 1.533 1.157 0 O-C-N 124.575 1.172 . . . . 0.0 110.986 -177.495 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.643 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 33.7 m -104.71 154.86 19.45 Favored 'General case' 0 C--N 1.324 -0.513 0 N-CA-C 108.214 -1.032 . . . . 0.0 108.214 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.483 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.9 tt -160.03 161.1 1.56 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.508 1.13 . . . . 0.0 109.284 173.427 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.2 p-10 -89.61 -52.2 5.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.127 . . . . 0.0 109.306 -178.047 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.5 t -115.54 125.78 72.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 -177.041 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 41.9 t -70.28 118.73 66.79 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 108.215 -176.647 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.483 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.6 Cg_endo -72.23 142.54 37.88 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.562 1.822 . . . . 0.0 111.083 179.421 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.96 160.13 31.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.939 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.4 m-20 -72.4 144.03 48.32 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.573 1.17 . . . . 0.0 109.277 -173.346 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.3 p -110.21 176.6 4.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.051 178.442 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.26 -26.91 56.45 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.551 1.157 . . . . 0.0 109.311 -176.148 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -96.36 -47.97 5.78 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.138 . . . . 0.0 109.254 -172.049 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.7 m -124.98 147.3 29.64 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.572 0 O-C-N 124.59 1.182 . . . . 0.0 109.401 -175.55 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.432 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -105.51 145.26 31.15 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.584 1.177 . . . . 0.0 109.281 179.008 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.409 ' CD2' ' HG2' ' A' ' 43' ' ' PRO . 98.7 m-85 -116.77 127.56 54.46 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.452 1.095 . . . . 0.0 111.049 -177.749 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . 0.422 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 59.6 t -124.72 132.79 70.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.128 . . . . 0.0 109.28 172.585 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.4 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 21.8 m -122.38 160.2 25.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 108.312 178.252 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.5 p -158.65 148.62 19.56 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.137 . . . . 0.0 108.243 175.694 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.5 p-10 -104.88 32.9 3.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.37 -160.689 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.425 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 62.3 p -135.12 171.4 14.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.562 1.164 . . . . 0.0 110.395 175.254 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.411 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 67.9 m-20 -83.04 139.81 33.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 109.329 -171.248 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.3 mtp180 52.32 34.99 15.98 Favored 'General case' 0 C--N 1.323 -0.571 0 O-C-N 124.487 1.117 . . . . 0.0 110.241 174.626 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.425 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 24.6 p -87.37 -30.05 21.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 108.26 -177.688 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.6 p-10 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.553 1.158 . . . . 0.0 109.257 -177.956 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 89.4 mttt . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.618 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 76.5 m -120.05 165.23 14.99 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.452 1.095 . . . . 0.0 108.335 173.199 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.4 m-20 -97.31 142.29 29.37 Favored 'General case' 0 C--N 1.327 -0.393 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 -168.488 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 62.0 mtpt -78.07 178.84 7.21 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.46 1.1 . . . . 0.0 109.28 172.886 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.433 HD13 ' O ' ' A' ' 34' ' ' VAL . 55.8 tp -52.03 -38.49 57.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.245 169.828 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 85.6 t -78.57 119.83 78.76 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.128 . . . . 0.0 109.384 170.066 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.2 Cg_endo -80.13 -5.81 13.77 Favored 'Trans proline' 0 C--N 1.361 1.233 0 O-C-N 124.475 1.776 . . . . 0.0 111.023 -166.468 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -108.99 21.73 4.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.408 1.067 . . . . 0.0 109.351 179.065 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -143.83 132.69 22.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 109.379 175.835 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 50.6 p90 -115.45 159.37 21.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.364 1.04 . . . . 0.0 111.104 179.483 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 59.6 mtpt -117.9 150.31 39.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.546 1.154 . . . . 0.0 109.294 168.78 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.2 m -79.32 129.99 35.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 0.0 110.362 176.052 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.454 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 95.7 m -71.12 147.24 93.45 Favored Pre-proline 0 C--N 1.326 -0.42 0 O-C-N 124.472 1.107 . . . . 0.0 108.345 -175.06 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.416 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 79.6 Cg_endo -70.18 155.7 63.95 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.483 1.781 . . . . 0.0 110.995 173.133 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.99 133.98 55.98 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.55 1.156 . . . . 0.0 110.375 179.048 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.97 -23.71 34.98 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.482 1.114 . . . . 0.0 111.011 178.749 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.497 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 9.9 mptt -89.55 152.66 21.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.542 0.79 . . . . 0.0 109.31 176.387 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.6 t-20 -153.67 -29.05 0.13 Allowed 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.552 1.157 . . . . 0.0 109.361 -168.519 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.4 mt -91.98 154.82 18.55 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.488 1.117 . . . . 0.0 109.341 -179.128 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.414 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 77.2 m -110.39 134.37 52.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 108.325 171.67 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.41 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.2 p90 -121.0 150.25 41.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 0.0 111.001 -175.904 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.6 ptpt -133.61 140.55 47.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.423 1.077 . . . . 0.0 109.3 170.716 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.5 mtm -110.23 137.96 47.26 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.551 1.157 . . . . 0.0 111.039 -176.497 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.435 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 72.2 m-85 -113.64 168.19 9.98 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 0.0 110.966 174.458 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.416 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.5 mtt -118.78 143.78 46.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 0.0 110.983 165.136 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.3 mmm -48.65 -27.47 2.87 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.592 1.182 . . . . 0.0 111.04 -173.761 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -61.91 -75.85 0.07 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.586 1.179 . . . . 0.0 109.92 170.529 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.6 t0 -91.6 85.59 5.75 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.476 1.11 . . . . 0.0 109.363 -174.762 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.479 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.38 -19.9 52.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 109.254 175.505 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.0 m -72.7 -45.13 60.36 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.433 1.083 . . . . 0.0 110.324 -172.405 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.4 mm -125.19 125.78 25.22 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.455 1.097 . . . . 0.0 109.368 -174.354 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 64.1 Cg_endo -70.81 157.37 58.55 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.511 1.795 . . . . 0.0 111.006 178.245 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.433 ' O ' HD13 ' A' ' 6' ' ' LEU . 21.2 m -111.34 -24.61 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.437 1.086 . . . . 0.0 109.293 -163.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 36.3 mtpt -148.88 145.19 27.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 178.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -143.94 148.11 34.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.091 . . . . 0.0 110.224 -179.482 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.47 -164.08 27.37 Favored Glycine 0 CA--C 1.532 1.111 0 O-C-N 124.517 1.136 . . . . 0.0 111.029 -177.573 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.618 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 37.6 m -100.96 155.8 17.76 Favored 'General case' 0 C--N 1.324 -0.533 0 N-CA-C 108.274 -1.01 . . . . 0.0 108.274 179.813 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.535 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.2 tt -160.81 160.03 1.74 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.473 1.108 . . . . 0.0 109.335 171.007 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.6 p-10 -89.99 -52.04 5.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.601 1.188 . . . . 0.0 109.338 -179.35 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.7 t -115.39 124.45 71.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.445 1.091 . . . . 0.0 109.288 -176.514 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.6 t -70.08 119.91 74.71 Favored Pre-proline 0 C--N 1.326 -0.428 0 O-C-N 124.536 1.147 . . . . 0.0 108.316 -176.656 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.535 ' HD3' HD13 ' A' ' 39' ' ' ILE . 67.4 Cg_endo -73.81 144.38 34.8 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.601 1.843 . . . . 0.0 110.981 179.653 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.07 160.12 31.61 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.555 1.159 . . . . 0.0 109.339 -179.752 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.7 m-20 -73.73 145.4 45.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.352 -173.641 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.0 p -109.62 177.22 4.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 110.036 177.23 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.55 -28.09 56.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.278 -177.143 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.7 mt -94.61 -48.58 6.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 109.327 -172.225 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.8 m -124.07 146.61 29.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.105 . . . . 0.0 109.33 -175.578 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.435 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -105.94 144.53 32.54 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 109.285 179.227 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.4 m-85 -116.0 128.2 55.54 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.122 . . . . 0.0 110.974 -178.217 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . 0.41 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.2 t -125.45 131.78 71.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 0.0 109.216 172.919 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.414 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 19.1 m -121.03 158.05 28.64 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.443 1.09 . . . . 0.0 108.291 178.312 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.5 p -153.79 147.11 24.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 108.325 175.117 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.4 p-10 -104.15 32.57 3.91 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 -158.641 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.414 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 67.7 p -135.55 172.88 12.38 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 0.0 110.388 176.36 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 43.9 m-20 -79.96 139.04 37.19 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.602 1.189 . . . . 0.0 109.332 -172.727 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 71.9 mtp180 51.36 36.34 16.18 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.543 1.152 . . . . 0.0 110.331 171.508 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.414 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 19.5 p -88.1 -30.05 20.15 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.458 1.098 . . . . 0.0 108.368 -176.186 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.4 p-10 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.588 1.18 . . . . 0.0 109.294 -177.195 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.402 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 49.1 pttt . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.625 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 64.6 m -124.29 167.27 14.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 108.174 174.296 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.2 m-20 -95.42 140.72 29.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.232 -170.504 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.9 mttt -72.59 179.97 3.31 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.449 1.093 . . . . 0.0 109.26 174.624 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 51.9 tp -55.7 -36.65 67.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.599 1.187 . . . . 0.0 109.195 161.875 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.473 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 95.5 t -76.51 116.63 58.19 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.426 1.079 . . . . 0.0 109.33 172.092 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.473 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 50.5 Cg_exo -65.81 -18.36 57.83 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.584 1.834 . . . . 0.0 110.971 -170.103 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.415 ' H ' HG12 ' A' ' 7' ' ' VAL . 41.9 pt -109.56 24.82 3.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 -171.207 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -148.03 140.03 24.08 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.458 1.099 . . . . 0.0 109.322 176.16 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -122.79 157.46 32.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.452 1.095 . . . . 0.0 111.006 -177.844 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.4 mttt -111.87 148.89 32.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.427 1.079 . . . . 0.0 109.255 173.947 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 84.9 m -79.4 129.87 34.88 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.601 1.188 . . . . 0.0 110.374 171.874 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.466 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 97.6 m -71.16 145.5 91.21 Favored Pre-proline 0 C--N 1.323 -0.571 0 O-C-N 124.544 1.153 . . . . 0.0 108.329 -173.207 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.421 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 93.1 Cg_endo -71.04 155.14 62.17 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.469 1.773 . . . . 0.0 110.991 172.167 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -58.26 136.28 57.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.411 1.069 . . . . 0.0 110.26 178.649 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.15 -20.65 49.68 Favored Glycine 0 CA--C 1.529 0.917 0 O-C-N 124.399 1.062 . . . . 0.0 111.049 176.705 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.468 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 10.7 mptt -89.96 153.7 20.4 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.467 0.745 . . . . 0.0 109.282 177.156 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.7 t30 -152.02 -28.42 0.17 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.318 -167.41 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 26.8 mt -95.48 157.85 15.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 179.34 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.421 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 74.0 m -108.87 138.92 44.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.135 . . . . 0.0 108.333 166.743 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.2 p90 -123.32 150.26 43.83 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.421 1.076 . . . . 0.0 111.026 -177.178 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -133.01 141.95 48.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.577 1.173 . . . . 0.0 109.353 169.252 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 73.9 mtm -113.1 138.1 50.44 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.568 1.168 . . . . 0.0 111.013 -177.522 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.413 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 79.3 m-85 -112.98 165.46 12.33 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.6 1.187 . . . . 0.0 110.926 175.435 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.426 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.8 mtt -118.01 142.95 46.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.582 1.176 . . . . 0.0 110.908 165.629 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.6 mmm -48.34 -27.14 2.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 0.0 111.01 -173.623 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -60.39 -76.09 0.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.073 170.425 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.7 t0 -93.81 86.13 5.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.322 -175.109 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.474 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.58 -19.94 51.65 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.436 1.085 . . . . 0.0 109.275 175.356 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.5 m -72.25 -45.04 61.84 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.59 1.182 . . . . 0.0 110.471 -172.05 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.4 mm -125.46 126.79 25.03 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.454 1.096 . . . . 0.0 109.289 -175.514 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 58.3 Cg_endo -69.44 155.03 68.14 Favored 'Trans proline' 0 C--N 1.359 1.112 0 O-C-N 124.443 1.76 . . . . 0.0 110.942 178.729 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 29.5 m -114.0 -19.39 6.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.555 1.159 . . . . 0.0 109.261 -163.077 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 40.3 mtpt -148.11 142.88 26.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 109.38 175.287 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -145.04 144.0 30.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.425 1.078 . . . . 0.0 110.269 -178.561 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -171.47 -163.29 25.19 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.545 1.153 . . . . 0.0 110.942 -177.347 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.625 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 72.0 m -101.39 155.06 18.28 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.209 -1.034 . . . . 0.0 108.209 179.442 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.468 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.8 tt -159.95 158.2 2.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 174.338 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 19.9 p-10 -90.04 -53.6 4.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.617 1.198 . . . . 0.0 109.348 -179.409 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 63.6 t -115.73 123.27 70.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.373 -175.798 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.2 t -70.74 118.76 67.96 Favored Pre-proline 0 C--N 1.324 -0.538 0 O-C-N 124.484 1.115 . . . . 0.0 108.304 -177.306 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.468 ' HD3' HD13 ' A' ' 39' ' ' ILE . 69.3 Cg_endo -73.21 144.91 38.04 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.509 1.794 . . . . 0.0 110.976 178.179 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.06 160.56 28.62 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.564 1.165 . . . . 0.0 109.354 -179.542 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.5 m-20 -74.37 145.4 43.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.37 1.044 . . . . 0.0 109.231 -173.041 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.7 p -110.91 176.62 4.95 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.455 1.097 . . . . 0.0 110.016 177.155 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.69 -30.06 59.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 0.0 109.258 -177.383 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.3 mt -92.41 -47.81 6.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.292 -171.454 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.0 m -124.98 146.76 30.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.152 . . . . 0.0 109.291 -176.483 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.413 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.9 tttt -106.8 145.23 32.35 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.122 . . . . 0.0 109.314 178.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.6 m-85 -116.61 127.32 54.37 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 1.153 . . . . 0.0 110.976 -178.273 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 59.0 t -124.54 130.02 73.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.153 172.936 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.421 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 29.2 m -120.51 154.33 35.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.444 1.09 . . . . 0.0 108.277 178.524 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.3 p -151.87 143.8 23.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.41 1.069 . . . . 0.0 108.314 175.7 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 51.1 p-10 -100.81 33.44 2.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -158.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.411 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 70.3 p -135.91 172.57 12.81 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.379 1.049 . . . . 0.0 110.412 176.624 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.402 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 53.1 m-20 -81.65 139.94 34.68 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.571 1.17 . . . . 0.0 109.287 -172.084 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 73.9 mtp180 51.24 34.95 12.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 110.283 172.426 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.411 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 21.5 p -87.08 -30.01 21.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.59 1.181 . . . . 0.0 108.25 -177.518 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.6 p-10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 -176.658 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 48.2 pttt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.322 -0.621 . . . . 0.0 109.322 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.574 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 73.0 m -124.96 167.01 15.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 108.265 174.802 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 91.8 m-20 -95.82 142.57 27.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 109.331 -170.02 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 58.4 mtpt -79.96 179.16 7.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.571 1.169 . . . . 0.0 109.351 173.561 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.437 HD13 ' O ' ' A' ' 34' ' ' VAL . 57.9 tp -52.98 -38.27 62.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 1.156 . . . . 0.0 109.278 169.457 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 85.7 t -79.61 121.03 82.1 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.274 171.078 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 54.7 Cg_endo -80.2 -4.86 13.4 Favored 'Trans proline' 0 C--N 1.361 1.226 0 O-C-N 124.497 1.788 . . . . 0.0 111.018 -166.345 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.1 pt -110.65 21.56 5.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.578 1.174 . . . . 0.0 109.314 179.219 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.09 135.89 26.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.417 1.073 . . . . 0.0 109.29 176.794 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -122.93 157.45 32.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.569 1.168 . . . . 0.0 110.983 -178.466 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.5 mttt -114.27 149.01 36.55 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.495 1.122 . . . . 0.0 109.306 172.727 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.6 m -78.07 131.33 37.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.482 1.114 . . . . 0.0 110.385 172.844 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.459 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 95.8 m -70.78 146.16 93.02 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 108.294 -173.093 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.442 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 97.4 Cg_endo -71.09 158.1 55.96 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.463 1.77 . . . . 0.0 110.982 172.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.1 tt0 -57.56 134.09 55.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.45 1.094 . . . . 0.0 110.25 -179.5 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.02 -20.28 51.45 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.442 1.089 . . . . 0.0 111.091 175.532 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.521 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 10.6 mptt -90.17 152.17 21.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 0.797 . . . . 0.0 109.373 177.949 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . 0.402 ' H ' ' H ' ' A' ' 20' ' ' LEU . 19.5 t-20 -153.94 -28.12 0.13 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.394 -167.951 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.402 ' H ' ' H ' ' A' ' 19' ' ' ASN . 26.7 mt -92.68 154.89 18.07 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.527 1.142 . . . . 0.0 109.234 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.511 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 74.6 m -111.01 125.64 53.96 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.441 1.088 . . . . 0.0 108.318 173.331 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 10.6 p90 -111.9 149.59 31.65 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.469 1.106 . . . . 0.0 110.94 -175.682 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 18.1 ptpt -133.91 141.02 47.17 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.098 . . . . 0.0 109.252 169.405 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.8 mtm -110.59 137.62 48.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 111.068 -176.88 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.442 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 66.7 m-85 -113.49 169.83 8.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.622 1.201 . . . . 0.0 110.992 174.016 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.0 mtt -114.61 143.47 44.96 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.468 1.105 . . . . 0.0 110.951 163.127 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . 0.401 ' HA ' HD11 ' A' ' 30' ' ' LEU . 91.4 mmm -48.17 -30.65 4.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 111.032 -172.628 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.5 t -64.14 -65.96 0.61 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 110.034 173.397 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.5 t0 -94.94 81.71 3.76 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.522 1.139 . . . . 0.0 109.234 -174.902 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.458 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -79.07 -16.59 56.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.437 1.085 . . . . 0.0 109.261 175.151 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 91.2 m -74.11 -45.07 51.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.388 -172.947 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 36.6 mm -126.54 125.2 24.44 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.313 -174.463 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 66.0 Cg_endo -70.88 157.87 57.03 Favored 'Trans proline' 0 C--N 1.359 1.1 0 O-C-N 124.515 1.797 . . . . 0.0 110.945 178.019 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.437 ' O ' HD13 ' A' ' 6' ' ' LEU . 25.0 m -113.93 -22.74 4.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.556 1.16 . . . . 0.0 109.246 -164.941 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 39.5 mtpt -148.16 145.91 28.52 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.425 1.078 . . . . 0.0 109.351 177.658 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.61 147.2 32.83 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.509 1.131 . . . . 0.0 110.327 -179.589 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.79 -164.56 29.12 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.59 1.181 . . . . 0.0 110.957 -178.448 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.574 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 80.3 m -100.48 155.19 17.97 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.266 -1.013 . . . . 0.0 108.266 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.502 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.0 tt -159.94 160.61 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.403 1.064 . . . . 0.0 109.367 170.478 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.5 p-10 -90.11 -51.67 5.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.1 . . . . 0.0 109.309 -177.943 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.5 t -115.26 125.24 72.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 109.251 -177.536 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.3 t -70.19 119.39 71.64 Favored Pre-proline 0 C--N 1.324 -0.542 0 O-C-N 124.528 1.142 . . . . 0.0 108.292 -176.494 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.502 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.1 Cg_endo -73.02 142.91 35.37 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.462 1.769 . . . . 0.0 110.964 -179.925 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.16 159.98 31.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.406 1.066 . . . . 0.0 109.288 179.899 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 97.3 m-20 -72.58 147.74 45.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.604 1.19 . . . . 0.0 109.192 -173.403 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.3 p -112.61 177.06 4.76 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.389 1.056 . . . . 0.0 110.033 178.142 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.5 mt -77.34 -24.33 50.76 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.401 1.063 . . . . 0.0 109.265 -176.329 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.8 mt -98.08 -49.23 4.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.283 -172.936 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.5 m -124.7 146.93 29.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.097 . . . . 0.0 109.298 -174.693 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.442 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -104.3 145.14 30.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.105 . . . . 0.0 109.278 179.068 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.4 m-85 -116.81 127.43 54.31 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.538 1.149 . . . . 0.0 111.08 -178.25 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.8 t -125.34 132.33 71.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 109.293 173.738 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 18.8 m -121.48 153.52 37.81 Favored 'General case' 0 C--N 1.323 -0.57 0 O-C-N 124.532 1.145 . . . . 0.0 108.371 177.59 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.8 p -148.56 143.68 26.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 108.257 172.654 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 51.2 p-10 -100.51 32.02 3.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -158.47 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 71.1 p -134.59 172.33 13.08 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.468 1.105 . . . . 0.0 110.41 175.687 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 54.8 m-20 -79.21 136.33 37.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.421 1.076 . . . . 0.0 109.298 -171.209 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.5 mtp180 52.25 33.99 13.73 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.58 1.175 . . . . 0.0 110.363 171.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.511 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 29.7 p -87.66 -27.14 22.64 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.459 1.1 . . . . 0.0 108.294 -178.088 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.8 p-10 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.353 -179.492 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.419 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 47.7 pttt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.666 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 65.2 m -125.31 166.74 15.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 108.328 174.3 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 90.3 m-20 -95.01 142.49 27.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.347 -170.255 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 58.4 mtpt -79.82 178.74 7.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.242 173.487 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 53.8 tp -53.11 -39.54 63.49 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.662 1.226 . . . . 0.0 109.32 169.098 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 87.0 t -77.17 120.21 80.68 Favored Pre-proline 0 C--N 1.326 -0.421 0 O-C-N 124.478 1.111 . . . . 0.0 109.364 170.374 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.4 Cg_endo -80.11 -3.66 12.8 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.546 1.814 . . . . 0.0 110.978 -166.44 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -112.2 20.6 6.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.5 1.125 . . . . 0.0 109.213 179.897 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.41 132.91 22.08 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.504 1.128 . . . . 0.0 109.35 177.22 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.8 p90 -119.12 159.03 24.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.356 1.035 . . . . 0.0 111.069 -179.202 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 97.1 mttt -115.92 150.13 37.61 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.443 1.089 . . . . 0.0 109.259 172.302 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.1 m -78.39 129.94 35.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 110.445 171.867 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.43 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 82.7 m -71.05 149.08 94.66 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.56 1.162 . . . . 0.0 108.357 -173.47 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.469 ' HD2' ' HB2' ' A' ' 38' ' ' CYS . 92.1 Cg_endo -71.82 157.9 54.18 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.531 1.806 . . . . 0.0 110.989 173.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.0 tt0 -57.96 135.46 56.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.408 1.067 . . . . 0.0 110.4 -179.847 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.79 -18.68 56.85 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.575 1.172 . . . . 0.0 111.061 174.766 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.733 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -90.62 153.4 20.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 0.788 . . . . 0.0 109.437 177.888 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.7 t30 -151.19 -30.05 0.18 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -165.524 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 26.3 mt -94.94 158.5 15.45 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.098 . . . . 0.0 109.332 179.356 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.457 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 82.3 m -109.42 139.69 44.07 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 108.287 167.39 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 15.3 p90 -123.29 150.55 43.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.558 1.161 . . . . 0.0 111.033 -177.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.5 ptpt -133.24 141.4 48.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.135 . . . . 0.0 109.281 169.204 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 73.9 mtm -112.24 139.02 48.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.15 . . . . 0.0 111.041 -176.536 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.41 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 74.9 m-85 -114.81 166.92 11.24 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 111.012 175.795 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.416 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.7 mtt -118.15 143.14 46.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.577 1.173 . . . . 0.0 110.974 165.149 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.8 mmm -46.83 -30.17 2.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 110.848 -173.761 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -60.07 -75.99 0.05 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.447 1.092 . . . . 0.0 110.026 171.762 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.4 t0 -91.98 85.08 5.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.209 -175.001 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.475 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.3 -20.33 51.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.389 1.055 . . . . 0.0 109.235 174.81 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 96.4 m -71.82 -44.96 63.02 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 110.371 -172.411 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.9 mm -125.89 126.32 24.85 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.574 1.171 . . . . 0.0 109.265 -175.556 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 58.5 Cg_endo -69.12 157.16 62.69 Favored 'Trans proline' 0 C--N 1.361 1.236 0 O-C-N 124.376 1.724 . . . . 0.0 110.919 178.601 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.6 m -113.32 -20.49 6.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.496 1.123 . . . . 0.0 109.24 -164.01 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 39.0 mtpt -149.51 146.35 27.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.339 176.474 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.96 146.75 32.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.391 1.057 . . . . 0.0 110.352 -179.802 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.43 -163.81 26.89 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.385 1.053 . . . . 0.0 110.987 -177.121 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.666 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 28.7 m -103.33 155.13 18.69 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 108.233 -1.025 . . . . 0.0 108.233 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.491 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.6 tt -160.73 161.2 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.232 171.515 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . 0.428 ' HB3' ' HE3' ' A' ' 18' ' ' LYS . 21.5 p-10 -89.96 -52.36 5.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.454 1.096 . . . . 0.0 109.33 179.747 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 67.5 t -114.94 124.44 71.6 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.557 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 -175.158 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 46.5 t -70.55 119.5 72.93 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.379 1.05 . . . . 0.0 108.363 -176.25 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.491 ' HD3' HD13 ' A' ' 39' ' ' ILE . 57.9 Cg_endo -71.93 142.69 39.35 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.488 1.783 . . . . 0.0 110.911 179.628 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.89 158.41 34.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 -179.538 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.5 m-20 -73.67 144.0 46.01 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.154 . . . . 0.0 109.227 -172.928 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.9 p -110.28 176.79 4.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.419 1.074 . . . . 0.0 109.949 177.614 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.51 -29.35 59.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 109.308 -176.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.3 mt -93.88 -47.97 6.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.149 . . . . 0.0 109.386 -171.554 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.9 m -124.91 146.87 29.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.415 0 O-C-N 124.431 1.082 . . . . 0.0 109.23 -175.832 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.41 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -107.78 145.29 33.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.581 1.176 . . . . 0.0 109.327 178.736 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.8 m-85 -118.19 127.87 54.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 111.055 -178.92 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.5 t -124.44 130.84 73.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 109.356 174.017 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.444 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 21.1 m -120.01 154.0 35.2 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.514 1.134 . . . . 0.0 108.349 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.0 p -150.4 143.87 25.09 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.518 1.136 . . . . 0.0 108.414 173.924 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 51.3 p-10 -101.03 32.67 3.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.3 -158.58 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 74.2 p -134.99 172.2 13.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.095 . . . . 0.0 110.459 175.266 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.419 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 52.7 m-20 -79.07 137.14 37.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.457 1.098 . . . . 0.0 109.311 -171.543 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 79.3 mtp180 51.89 33.72 12.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.435 1.084 . . . . 0.0 110.22 172.284 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.457 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 29.8 p -87.36 -27.23 22.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.12 . . . . 0.0 108.272 -177.67 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.1 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -179.368 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.401 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.64 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 58.2 m -115.05 164.92 13.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 108.222 -178.734 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 89.9 m-20 -96.51 139.96 31.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 -169.334 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.7 mttt -70.93 179.43 2.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.575 1.172 . . . . 0.0 109.253 172.47 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 44.3 tp -51.73 -40.0 59.42 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 174.692 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.496 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 33.8 t -99.74 125.19 41.38 Favored Pre-proline 0 C--N 1.327 -0.402 0 O-C-N 124.429 1.08 . . . . 0.0 109.273 174.896 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.496 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 83.0 Cg_exo -64.18 -13.88 40.47 Favored 'Trans proline' 0 C--N 1.359 1.086 0 O-C-N 124.52 1.8 . . . . 0.0 110.928 -165.3 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.452 HG12 HG12 ' A' ' 7' ' ' VAL . 19.9 pt -81.12 -3.04 6.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.567 1.167 . . . . 0.0 109.28 -165.47 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -141.56 139.6 33.22 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.402 1.064 . . . . 0.0 109.272 -179.312 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.1 p90 -117.03 159.94 21.75 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.438 1.086 . . . . 0.0 111.084 -179.75 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.4 mttt -112.77 145.35 40.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.687 1.242 . . . . 0.0 109.257 172.628 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.1 m -79.72 130.71 35.58 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.454 1.096 . . . . 0.0 110.288 174.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.423 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 84.1 m -70.81 144.57 90.91 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 108.264 -174.221 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.428 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 94.9 Cg_endo -73.73 155.08 49.31 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.568 1.825 . . . . 0.0 110.878 176.911 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.07 132.16 52.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 110.288 178.178 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.11 -20.72 49.68 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.543 1.152 . . . . 0.0 110.987 178.748 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.438 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 2.4 mptp? -95.48 149.88 20.92 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.527 0.78 . . . . 0.0 109.314 176.1 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.5 t-20 -135.91 -46.98 0.66 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.336 -171.606 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 57.6 mt -87.04 158.42 19.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.564 1.165 . . . . 0.0 109.343 -164.506 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 71.3 m -107.18 131.41 54.18 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.474 1.109 . . . . 0.0 108.351 173.547 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.426 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.3 p90 -121.92 151.94 40.19 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.537 1.148 . . . . 0.0 110.965 -176.621 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.9 ptpt -133.09 145.42 50.72 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.547 1.155 . . . . 0.0 109.361 170.187 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.4 mtm -115.63 137.2 52.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 0.0 110.934 -177.293 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.419 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 80.3 m-85 -112.68 167.46 10.46 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.574 1.171 . . . . 0.0 110.956 175.272 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.423 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.7 mtt -117.03 142.98 46.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 0.0 111.077 164.573 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.3 mmm -48.26 -27.49 2.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.564 1.165 . . . . 0.0 111.048 -173.826 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -61.09 -76.18 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 109.969 170.461 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.5 t0 -92.31 85.6 5.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.214 -174.769 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.471 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.39 -19.96 52.22 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.564 1.165 . . . . 0.0 109.267 175.548 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.2 m -72.39 -44.96 61.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 110.354 -172.339 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.1 mm -125.42 126.42 25.06 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 0.0 109.198 -174.935 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.9 Cg_endo -70.29 157.32 59.74 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.466 1.772 . . . . 0.0 110.992 178.461 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 28.7 m -114.32 -21.33 5.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.539 1.149 . . . . 0.0 109.251 -165.73 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 41.0 mtpt -145.55 142.52 29.24 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.49 1.119 . . . . 0.0 109.371 178.425 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -142.91 148.03 36.25 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.357 1.035 . . . . 0.0 110.303 177.148 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -174.58 -163.44 27.84 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.464 1.103 . . . . 0.0 110.898 -178.191 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.64 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 63.0 m -103.78 154.51 19.5 Favored 'General case' 0 C--N 1.324 -0.516 0 N-CA-C 108.29 -1.004 . . . . 0.0 108.29 -179.577 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.483 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.7 tt -160.06 161.08 1.56 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 171.389 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.2 p-10 -89.41 -51.45 5.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.553 1.158 . . . . 0.0 109.302 -177.805 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.2 t -115.26 126.58 72.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.525 1.14 . . . . 0.0 109.311 -177.41 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 44.3 t -70.24 119.39 71.71 Favored Pre-proline 0 C--N 1.323 -0.555 0 O-C-N 124.688 1.242 . . . . 0.0 108.304 -176.448 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.483 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.3 Cg_endo -72.14 142.13 37.44 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.439 1.757 . . . . 0.0 110.987 179.449 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.42 160.39 31.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.307 -179.919 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.1 m-20 -73.42 144.41 46.36 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.447 1.092 . . . . 0.0 109.363 -173.701 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 85.7 p -111.27 176.84 4.86 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.551 1.157 . . . . 0.0 109.931 177.913 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.55 -28.04 56.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.42 1.075 . . . . 0.0 109.253 -176.591 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.7 mt -94.81 -47.75 6.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.245 -171.822 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.1 m -125.18 147.25 29.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 0.0 109.299 -176.068 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.419 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -105.63 145.19 31.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 0.0 109.249 178.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.414 ' CD2' ' HG2' ' A' ' 43' ' ' PRO . 98.5 m-85 -116.95 128.16 54.93 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.568 1.168 . . . . 0.0 110.925 -177.871 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . 0.426 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.8 t -124.86 133.0 70.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.415 0 O-C-N 124.513 1.133 . . . . 0.0 109.354 172.632 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 19.5 m -122.62 158.51 29.83 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.557 1.161 . . . . 0.0 108.323 177.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.7 p -156.27 147.41 22.27 Favored 'General case' 0 C--N 1.323 -0.568 0 O-C-N 124.608 1.193 . . . . 0.0 108.283 175.064 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 48.6 p-10 -104.24 33.94 3.28 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.441 1.088 . . . . 0.0 109.236 -161.71 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 74.2 p -135.12 171.63 14.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.405 1.066 . . . . 0.0 110.321 175.376 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.401 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 63.2 m-20 -82.29 138.29 34.61 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.139 . . . . 0.0 109.257 -171.744 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.4 mtp180 53.48 35.02 19.61 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.421 1.076 . . . . 0.0 110.408 172.426 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 15.4 p -87.46 -30.17 20.86 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.454 1.096 . . . . 0.0 108.328 -177.723 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 50.7 p-10 . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.325 1.016 . . . . 0.0 109.346 -178.008 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 49.1 pttt . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.235 -0.654 . . . . 0.0 109.235 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.629 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 59.8 m -124.37 166.66 15.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 108.352 172.62 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 90.9 m-20 -95.74 140.81 30.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -169.563 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 99.3 mttt -71.95 179.25 3.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.347 172.665 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 37.6 tp -51.95 -40.01 60.14 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.504 1.127 . . . . 0.0 109.272 175.37 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.452 HG12 HG12 ' A' ' 9' ' ' ILE . 32.6 t -100.43 126.28 36.45 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 109.248 175.35 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.437 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 75.5 Cg_exo -64.8 -12.68 35.27 Favored 'Trans proline' 0 C--N 1.361 1.23 0 O-C-N 124.44 1.758 . . . . 0.0 110.996 -165.652 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.452 HG12 HG12 ' A' ' 7' ' ' VAL . 20.3 pt -81.83 -2.46 6.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.223 -166.441 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -143.24 139.91 30.44 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.452 1.095 . . . . 0.0 109.26 -178.882 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.5 p90 -118.5 159.88 22.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.59 1.181 . . . . 0.0 110.954 -179.575 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -111.26 146.71 36.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 109.225 173.554 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 84.8 m -79.59 129.88 34.87 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.472 1.107 . . . . 0.0 110.326 172.925 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.423 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 95.0 m -71.01 145.47 91.57 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.451 1.094 . . . . 0.0 108.368 -174.173 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.419 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 83.1 Cg_endo -72.99 155.8 52.61 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.391 1.732 . . . . 0.0 110.982 173.513 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.68 134.35 56.12 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.463 1.102 . . . . 0.0 110.196 178.808 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.54 -20.01 52.41 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.403 1.064 . . . . 0.0 111.079 177.333 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.496 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 1.7 mptp? -94.5 152.41 18.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 0.789 . . . . 0.0 109.25 177.135 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.0 t-20 -153.52 -27.8 0.14 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 109.266 -165.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 26.9 mt -93.22 155.05 17.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 109.362 -179.643 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 71.4 m -109.89 134.01 52.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.381 1.051 . . . . 0.0 108.314 170.27 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.409 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 19.2 p90 -121.06 151.86 39.32 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.349 1.031 . . . . 0.0 110.974 -176.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.2 ptpt -132.63 147.0 52.33 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.51 1.131 . . . . 0.0 109.284 170.282 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 79.4 mtp -113.83 138.22 50.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 111.005 -176.266 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.416 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 93.4 m-85 -115.98 166.37 12.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.392 1.058 . . . . 0.0 111.011 174.688 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.405 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -116.99 142.5 46.87 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.136 . . . . 0.0 111.028 165.126 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -47.34 -30.29 3.1 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.479 1.112 . . . . 0.0 111.055 -173.301 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -64.95 -66.97 0.47 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.548 1.155 . . . . 0.0 110.052 173.424 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.7 t0 -95.26 83.5 3.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.153 . . . . 0.0 109.309 -175.319 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.487 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.86 -19.19 52.6 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.496 1.122 . . . . 0.0 109.291 175.274 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.1 m -73.11 -45.51 56.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.411 -171.793 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.2 mm -125.47 125.15 25.1 Favored Pre-proline 0 C--N 1.323 -0.547 0 O-C-N 124.601 1.188 . . . . 0.0 109.317 -174.542 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.5 Cg_endo -71.89 158.45 52.78 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.445 1.761 . . . . 0.0 110.96 178.529 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 33.1 m -116.45 -20.05 5.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 -164.673 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 42.8 mtpt -144.96 142.95 30.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 178.567 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.22 146.95 33.0 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.382 1.052 . . . . 0.0 110.349 177.437 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -174.48 -164.71 29.82 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.553 1.158 . . . . 0.0 111.001 -179.401 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.629 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 72.5 m -101.46 154.46 18.8 Favored 'General case' 0 C--N 1.323 -0.571 0 N-CA-C 108.269 -1.012 . . . . 0.0 108.269 179.208 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.492 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -160.05 160.89 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.124 . . . . 0.0 109.325 170.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.8 p-10 -90.11 -51.48 5.44 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.421 1.076 . . . . 0.0 109.22 -178.801 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.2 t -115.19 126.0 72.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.523 1.139 . . . . 0.0 109.359 -176.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 45.4 t -70.19 121.23 82.46 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.472 1.107 . . . . 0.0 108.316 -176.041 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.492 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.7 Cg_endo -72.95 142.02 34.17 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.546 1.814 . . . . 0.0 111.0 -179.356 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.51 157.34 36.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 109.348 -179.388 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.2 m-20 -73.75 143.77 45.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.258 -173.221 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.3 p -109.63 176.76 4.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.942 178.822 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.05 -26.44 56.56 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 -176.582 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.9 mt -95.82 -48.86 5.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 109.347 -172.42 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.6 m -124.58 146.85 29.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 109.254 -175.152 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.416 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -106.23 145.47 31.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 178.466 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 99.1 m-85 -116.86 128.08 54.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 0.0 111.016 -178.162 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . 0.409 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 59.4 t -124.4 130.52 73.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.342 1.026 . . . . 0.0 109.272 173.763 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 20.4 m -120.25 156.8 30.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 108.328 178.84 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.2 p -153.99 146.08 23.68 Favored 'General case' 0 C--N 1.327 -0.395 0 O-C-N 124.501 1.126 . . . . 0.0 108.294 175.509 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.4 p-10 -102.46 33.11 3.27 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.457 1.098 . . . . 0.0 109.248 -158.5 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.419 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 66.4 p -136.23 172.39 13.08 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.627 1.204 . . . . 0.0 110.4 176.112 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 53.0 m-20 -81.19 140.0 35.21 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.388 1.055 . . . . 0.0 109.306 -172.199 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 76.3 mtp180 51.68 34.83 13.58 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 172.622 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.419 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 24.4 p -87.52 -30.08 20.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 108.416 -177.071 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.2 p-10 . . . . . 0 C--N 1.326 -0.425 0 O-C-N 124.537 1.148 . . . . 0.0 109.273 -177.78 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 52.9 pttt . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.338 -0.616 . . . . 0.0 109.338 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.572 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 70.1 m -123.02 166.11 15.65 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.436 1.085 . . . . 0.0 108.336 173.366 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.3 m-20 -98.4 142.54 29.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 -173.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 31.0 mmmt -90.15 -178.48 5.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.257 176.172 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 49.3 tp -49.75 -40.66 41.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.584 1.178 . . . . 0.0 109.278 178.1 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 84.6 t -74.29 119.38 76.16 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 0.0 109.19 172.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.6 Cg_endo -79.48 -3.87 13.25 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.544 1.812 . . . . 0.0 111.064 -167.062 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -113.36 21.37 6.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.44 1.087 . . . . 0.0 109.397 179.83 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -142.07 129.43 21.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.155 . . . . 0.0 109.224 179.136 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -117.61 154.23 31.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 110.952 173.231 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 93.5 mttt -122.85 153.4 39.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.532 1.145 . . . . 0.0 109.269 175.473 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 65.1 m -75.61 135.79 40.5 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.127 . . . . 0.0 110.411 -178.661 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.479 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 91.9 m -71.01 145.86 92.08 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.404 1.065 . . . . 0.0 108.235 -176.89 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.432 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 95.6 Cg_endo -70.35 157.05 60.41 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.484 1.781 . . . . 0.0 111.011 173.248 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.1 tt0 -57.61 132.28 52.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.275 -178.245 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.25 -19.06 56.26 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.407 1.067 . . . . 0.0 110.919 175.612 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.522 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 11.0 mptt -90.32 152.99 20.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.456 0.739 . . . . 0.0 109.276 176.554 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 18.9 t-20 -152.34 -31.12 0.15 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.469 1.106 . . . . 0.0 109.276 -167.618 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 31.6 mt -91.46 154.64 19.0 Favored 'General case' 0 C--N 1.327 -0.394 0 O-C-N 124.384 1.053 . . . . 0.0 109.334 -177.374 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.427 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 78.2 m -109.52 132.19 54.37 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.426 1.079 . . . . 0.0 108.409 172.442 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.454 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 14.9 p90 -121.8 151.79 40.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.42 1.075 . . . . 0.0 111.045 -176.816 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.8 ptpt -133.61 147.29 51.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 109.189 171.226 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 85.0 mtp -111.64 138.68 47.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.586 1.179 . . . . 0.0 110.898 -175.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.403 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 90.9 m-85 -115.44 166.62 11.69 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.529 1.143 . . . . 0.0 111.073 174.696 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.1 mtt -117.53 141.54 48.24 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.483 1.115 . . . . 0.0 110.988 164.008 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.9 mmm -47.67 -31.71 4.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 110.969 -172.035 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -65.18 -67.55 0.43 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.516 1.135 . . . . 0.0 110.062 173.259 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 60.8 t0 -92.21 82.07 5.0 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 -174.559 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.5 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.69 -18.55 54.18 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.49 1.119 . . . . 0.0 109.243 175.382 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 92.3 m -72.82 -45.76 56.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.39 -172.159 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.0 mm -125.54 124.93 25.05 Favored Pre-proline 0 C--N 1.326 -0.415 0 O-C-N 124.386 1.053 . . . . 0.0 109.221 -174.516 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 70.6 Cg_endo -72.46 159.37 49.33 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.496 1.787 . . . . 0.0 110.971 178.764 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 28.0 m -115.03 -21.31 5.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.583 1.177 . . . . 0.0 109.253 -162.814 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.3 mtpt -147.96 145.95 28.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.403 1.064 . . . . 0.0 109.294 176.143 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -143.64 145.25 32.33 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.551 1.157 . . . . 0.0 110.266 177.767 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.93 -164.12 27.81 Favored Glycine 0 CA--C 1.531 1.077 0 O-C-N 124.477 1.111 . . . . 0.0 110.991 -177.315 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.572 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.7 m -103.68 155.16 18.79 Favored 'General case' 0 C--N 1.324 -0.519 0 N-CA-C 108.307 -0.998 . . . . 0.0 108.307 -179.712 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.492 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.7 tt -159.76 161.56 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 168.364 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.9 p-10 -89.71 -48.88 6.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.341 1.026 . . . . 0.0 109.319 -179.407 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.8 t -114.82 127.28 72.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 109.267 -178.616 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.7 t -69.89 122.69 86.8 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.56 1.162 . . . . 0.0 108.309 -176.014 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.492 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.3 Cg_endo -72.35 140.89 34.38 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.508 1.794 . . . . 0.0 110.962 -178.644 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.59 156.71 38.5 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.544 1.153 . . . . 0.0 109.293 -179.205 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.5 m-20 -73.65 143.4 46.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.426 1.079 . . . . 0.0 109.298 -173.567 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.6 p -109.1 176.84 4.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 110.012 177.336 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.22 -25.64 55.27 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.494 1.121 . . . . 0.0 109.291 -176.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -96.26 -49.28 5.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.595 1.184 . . . . 0.0 109.296 -172.193 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.0 m -124.25 146.0 30.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.135 . . . . 0.0 109.334 -175.324 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.403 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -104.85 145.67 30.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 178.613 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.6 m-85 -116.96 127.46 54.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.118 . . . . 0.0 110.946 -177.925 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . 0.454 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.6 t -123.47 131.94 72.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 109.287 174.303 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.41 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 20.6 m -121.79 159.54 26.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 108.283 178.402 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.5 p -156.61 148.41 22.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.566 1.167 . . . . 0.0 108.265 174.625 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.4 p-10 -103.95 33.7 3.33 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 -158.747 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.405 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 61.1 p -136.37 171.42 14.51 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.104 . . . . 0.0 110.37 175.014 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 48.7 m-20 -80.14 140.0 36.58 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.539 1.149 . . . . 0.0 109.366 -172.615 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.4 mtp180 52.0 35.26 15.63 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.543 1.152 . . . . 0.0 110.307 172.257 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.427 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 24.2 p -87.43 -30.24 20.85 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.463 1.102 . . . . 0.0 108.23 -176.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.9 p-10 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.136 . . . . 0.0 109.341 -179.365 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 58.3 pttt . . . . . 0 N--CA 1.452 -0.363 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.634 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 55.7 m -120.57 165.81 14.5 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.498 1.124 . . . . 0.0 108.397 178.425 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.9 m-20 -96.85 143.67 27.54 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.456 1.098 . . . . 0.0 109.3 -172.657 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 59.7 mtpt -77.95 178.01 7.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 109.245 172.359 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.417 HD13 ' O ' ' A' ' 34' ' ' VAL . 54.7 tp -51.16 -37.48 46.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.438 1.086 . . . . 0.0 109.379 167.388 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 92.1 t -78.8 119.25 76.59 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.609 1.193 . . . . 0.0 109.26 171.135 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 49.4 Cg_endo -80.56 -3.99 12.73 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.411 1.743 . . . . 0.0 111.035 -165.495 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.9 pt -112.05 20.57 6.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.413 1.071 . . . . 0.0 109.356 -179.725 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -143.28 132.62 23.34 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.524 1.14 . . . . 0.0 109.285 176.727 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 54.5 p90 -116.41 157.92 24.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.977 -179.697 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 56.9 mtpt -118.18 149.88 40.34 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.483 1.114 . . . . 0.0 109.36 170.75 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.8 m -79.89 132.55 36.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.577 1.173 . . . . 0.0 110.428 171.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.458 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 98.9 m -70.45 148.68 95.51 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 0.0 108.283 -177.677 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.422 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 72.2 Cg_endo -73.6 157.75 48.24 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.373 1.722 . . . . 0.0 111.006 179.339 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -56.87 132.98 54.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.429 1.08 . . . . 0.0 110.263 179.374 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 93.45 -19.12 54.51 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.488 1.117 . . . . 0.0 110.999 179.619 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.422 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 3.2 mptp? -98.03 150.76 21.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 0.769 . . . . 0.0 109.36 176.386 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.7 t-20 -136.16 -50.49 0.69 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.578 1.174 . . . . 0.0 109.325 -173.651 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 41.6 mt -83.88 157.94 21.8 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.504 1.128 . . . . 0.0 109.263 -159.925 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 77.0 m -107.51 129.52 54.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.439 1.087 . . . . 0.0 108.279 178.066 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.443 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 15.9 p90 -122.15 153.62 38.5 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.542 1.151 . . . . 0.0 111.027 -177.859 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 18.4 ptpt -132.55 149.18 52.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.323 172.19 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 87.9 mtp -113.69 138.56 50.05 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.573 1.171 . . . . 0.0 111.007 -177.164 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.458 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 92.2 m-85 -116.28 168.27 10.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 110.874 173.425 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.412 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -118.36 141.32 48.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.576 1.173 . . . . 0.0 110.985 166.061 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.2 mmm -47.8 -31.38 4.86 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.561 1.163 . . . . 0.0 110.98 -171.912 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.1 t -64.5 -67.02 0.47 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.126 . . . . 0.0 109.967 172.102 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.0 t0 -93.57 81.93 4.36 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.557 1.16 . . . . 0.0 109.275 -175.615 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.471 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.21 -18.42 55.47 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 173.318 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.5 m -72.0 -45.02 62.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.433 -171.802 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 36.6 mm -127.3 125.65 24.03 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.119 . . . . 0.0 109.36 -174.782 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 71.2 Cg_endo -70.62 157.6 58.24 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.393 1.733 . . . . 0.0 111.082 177.361 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.417 ' O ' HD13 ' A' ' 6' ' ' LEU . 33.6 m -116.32 -20.87 5.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.222 -164.667 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 34.8 mtpt -144.35 145.67 32.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.552 1.157 . . . . 0.0 109.374 177.82 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -145.19 142.07 29.25 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.518 1.136 . . . . 0.0 110.271 177.639 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -171.37 -164.16 26.57 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.366 1.041 . . . . 0.0 111.014 -175.171 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.634 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 62.4 m -107.45 154.93 20.62 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 108.238 -1.023 . . . . 0.0 108.238 -177.459 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.505 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.2 tt -160.03 163.16 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 167.578 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.2 p-10 -88.15 -49.25 7.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.163 . . . . 0.0 109.313 -178.67 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.3 t -115.86 129.57 72.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 0.0 109.267 -179.773 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 51.0 t -69.22 121.62 82.57 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.088 . . . . 0.0 108.263 -174.465 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.505 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.3 Cg_endo -68.9 138.52 40.83 Favored 'Trans proline' 0 C--N 1.362 1.256 0 O-C-N 124.501 1.79 . . . . 0.0 111.08 -179.931 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.25 157.32 37.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 0.0 109.138 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.9 m-20 -71.95 142.77 49.42 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.511 1.132 . . . . 0.0 109.252 -173.554 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 89.7 p -109.13 174.36 5.9 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.563 1.165 . . . . 0.0 110.034 177.919 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.02 -25.33 58.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.613 1.195 . . . . 0.0 109.27 -175.93 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -97.19 -48.74 5.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.443 1.089 . . . . 0.0 109.273 -172.601 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.2 m -124.6 146.16 30.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 109.203 -175.302 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.458 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.8 tttt -103.7 146.38 28.68 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.581 1.176 . . . . 0.0 109.324 179.155 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.5 m-85 -118.49 126.09 51.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.139 . . . . 0.0 110.993 -178.474 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . 0.443 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 58.4 t -122.52 134.42 65.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.512 1.133 . . . . 0.0 109.251 172.466 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 25.3 m -122.03 161.19 23.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 108.266 178.237 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.2 p -158.19 148.4 20.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.472 1.107 . . . . 0.0 108.312 176.874 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.2 p-10 -105.51 33.79 3.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 0.0 109.266 -159.397 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.405 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 60.4 p -137.69 172.32 13.13 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.614 1.196 . . . . 0.0 110.37 176.062 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 62.8 m-20 -80.88 138.92 36.17 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.407 1.067 . . . . 0.0 109.219 -172.062 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.8 mtp180 52.32 34.7 15.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 110.281 172.564 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.405 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 19.6 p -85.93 -31.53 22.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 108.317 -177.405 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.9 p-10 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.633 1.208 . . . . 0.0 109.24 -178.988 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.428 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 51.3 pttt . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.268 -0.641 . . . . 0.0 109.268 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.632 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 70.1 m -125.74 166.94 15.88 Favored 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.56 1.163 . . . . 0.0 108.229 174.154 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -96.16 143.65 27.08 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.522 1.139 . . . . 0.0 109.346 -170.315 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 58.5 mtpt -79.95 179.52 7.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.399 1.062 . . . . 0.0 109.364 172.706 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 54.1 tp -53.56 -39.31 64.66 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 169.587 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 86.7 t -76.74 120.35 81.29 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.415 1.072 . . . . 0.0 109.273 170.348 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.9 Cg_endo -80.31 -3.85 12.8 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.415 1.745 . . . . 0.0 111.024 -166.567 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.9 pt -112.04 20.92 6.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 109.349 179.631 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.45 132.3 21.36 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.635 1.21 . . . . 0.0 109.263 177.236 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.7 p90 -118.65 159.14 24.16 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.435 1.085 . . . . 0.0 110.976 -179.11 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.2 mttt -115.63 149.71 37.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.536 1.147 . . . . 0.0 109.305 171.844 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 90.1 m -77.44 133.29 38.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.576 1.172 . . . . 0.0 110.44 173.043 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 86.0 m -70.95 149.82 94.95 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 108.305 -174.746 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.44 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 89.1 Cg_endo -72.86 155.48 53.42 Favored 'Trans proline' 0 C--N 1.362 1.271 0 O-C-N 124.474 1.776 . . . . 0.0 111.063 172.764 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.98 132.7 54.23 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.579 1.174 . . . . 0.0 110.296 179.436 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.67 -20.09 52.0 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.509 1.131 . . . . 0.0 111.081 176.27 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.449 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 12.2 mptt -91.08 149.47 21.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.43 0.723 . . . . 0.0 109.22 177.926 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.0 t-20 -136.79 -47.64 0.61 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.599 1.187 . . . . 0.0 109.34 -170.653 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 57.3 mt -85.63 156.65 20.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.212 -167.348 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 77.9 m -108.34 131.61 54.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 108.375 174.84 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.42 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.5 p90 -121.25 150.46 41.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 111.04 -175.631 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.3 ptpt -133.53 141.67 47.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.564 1.165 . . . . 0.0 109.208 171.892 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.3 mtm -111.55 137.85 48.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 111.001 -176.718 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.423 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 76.0 m-85 -113.68 168.49 9.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.556 1.16 . . . . 0.0 110.899 174.77 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.418 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.9 mtt -117.28 142.73 46.7 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.444 1.09 . . . . 0.0 110.935 164.831 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.5 mmm -46.88 -29.55 2.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 111.031 -173.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -60.93 -75.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.026 171.075 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.0 t0 -91.11 84.99 5.77 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.414 1.071 . . . . 0.0 109.269 -174.755 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.476 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.49 -19.81 52.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.516 1.135 . . . . 0.0 109.244 174.997 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.4 m -72.0 -45.09 62.24 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -172.253 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.6 mm -125.41 126.01 25.09 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.594 1.184 . . . . 0.0 109.325 -174.744 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 63.9 Cg_endo -70.71 157.37 58.72 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.573 1.828 . . . . 0.0 111.022 178.454 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.9 m -113.83 -22.25 4.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 -165.265 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.7 mtpt -145.74 144.56 30.41 Favored 'General case' 0 C--N 1.323 -0.573 0 O-C-N 124.461 1.1 . . . . 0.0 109.334 178.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.96 145.41 31.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 0.0 110.342 179.189 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.58 -164.51 28.16 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.444 1.09 . . . . 0.0 110.967 -177.914 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.632 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 57.9 m -102.45 154.65 18.88 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.382 -0.969 . . . . 0.0 108.382 -179.57 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.492 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -159.96 161.36 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 169.567 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.4 p-10 -89.92 -49.58 6.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.212 -178.054 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.3 t -115.2 126.98 72.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.252 -177.92 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.7 t -70.05 120.31 77.22 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.135 . . . . 0.0 108.278 -176.405 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.492 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.2 Cg_endo -72.16 141.92 36.96 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.545 1.813 . . . . 0.0 110.951 -179.937 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.78 160.12 32.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.358 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.5 m-20 -73.73 144.82 45.56 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.53 1.144 . . . . 0.0 109.239 -173.943 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.3 p -111.03 177.04 4.79 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.475 1.11 . . . . 0.0 109.914 177.035 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.51 -28.07 56.26 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.456 1.097 . . . . 0.0 109.312 -176.524 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.9 mt -95.46 -47.35 6.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 109.323 -171.645 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.5 m -124.82 146.99 29.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 0.0 109.275 -176.151 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.423 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -105.49 144.86 31.66 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.59 1.181 . . . . 0.0 109.254 179.432 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.4 ' CD2' ' HG2' ' A' ' 43' ' ' PRO . 98.0 m-85 -116.74 127.37 54.31 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.472 1.108 . . . . 0.0 110.999 -178.095 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . 0.42 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.0 t -124.96 132.27 71.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 173.403 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 19.1 m -121.27 158.31 28.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 108.347 178.206 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.9 p -154.58 147.52 24.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.438 1.086 . . . . 0.0 108.31 175.208 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.9 p-10 -104.8 33.03 3.78 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.39 1.056 . . . . 0.0 109.271 -159.193 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.431 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 62.8 p -135.34 170.91 15.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.583 1.177 . . . . 0.0 110.313 174.692 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.428 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 49.6 m-20 -80.2 139.64 36.65 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -171.573 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 73.3 mtp180 51.73 35.07 14.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 110.231 173.402 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.431 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 22.9 p -86.09 -30.02 22.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.552 1.157 . . . . 0.0 108.316 -176.829 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.5 p-10 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.567 1.167 . . . . 0.0 109.358 -177.558 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.404 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.265 -0.642 . . . . 0.0 109.265 . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.613 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 60.1 m -118.92 165.02 14.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 0.0 108.192 179.841 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 92.2 m-20 -96.55 141.26 30.03 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.608 1.192 . . . . 0.0 109.349 -174.574 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.9 mmmt -87.82 -178.64 6.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.265 175.788 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 48.0 tp -49.31 -39.54 31.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.323 177.943 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 89.1 t -74.93 118.57 71.45 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 171.729 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.8 Cg_endo -79.53 -3.92 13.25 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.534 1.807 . . . . 0.0 110.984 -167.062 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.1 pt -112.95 21.32 6.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.533 1.146 . . . . 0.0 109.368 -179.902 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -142.31 130.01 21.56 Favored 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.451 1.094 . . . . 0.0 109.29 178.829 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.2 p90 -117.01 153.55 32.48 Favored 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.514 1.134 . . . . 0.0 110.927 174.304 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.6 mttt -124.1 149.82 45.74 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.564 1.165 . . . . 0.0 109.204 173.533 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 63.0 m -72.75 139.36 47.07 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.56 1.163 . . . . 0.0 110.441 178.624 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 86.4 m -70.44 152.84 95.39 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.544 1.153 . . . . 0.0 108.293 -177.065 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.455 ' HD2' ' HB2' ' A' ' 38' ' ' CYS . 85.2 Cg_endo -72.35 156.55 54.59 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.458 1.767 . . . . 0.0 110.987 173.541 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.12 129.99 44.18 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.664 1.227 . . . . 0.0 110.294 -177.517 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.55 -15.89 61.99 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 175.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.441 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 2.6 mptp? -95.81 149.01 21.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 109.258 177.43 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -136.33 -45.88 0.62 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.544 1.153 . . . . 0.0 109.321 -169.866 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 48.1 mt -86.65 158.5 19.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 0.0 109.313 -165.397 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.409 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 75.4 m -109.01 129.75 55.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.586 1.179 . . . . 0.0 108.331 177.412 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.3 p90 -123.16 152.26 41.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 111.07 -178.208 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.5 ptpt -132.41 148.53 52.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.403 1.064 . . . . 0.0 109.33 171.548 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 87.5 mtp -111.63 137.63 49.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 111.016 -175.602 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 91.3 m-85 -115.34 166.41 11.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.619 1.2 . . . . 0.0 110.963 174.227 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.0 mtt -117.62 141.14 48.72 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.398 1.061 . . . . 0.0 110.968 164.763 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -47.25 -31.61 3.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 0.0 110.956 -172.605 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -65.1 -67.41 0.44 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.562 1.164 . . . . 0.0 110.044 173.061 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.2 t0 -92.85 82.27 4.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 109.315 -174.648 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.501 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.74 -18.67 53.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.414 1.071 . . . . 0.0 109.394 175.252 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.7 m -73.06 -45.62 56.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 110.38 -172.457 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.3 mm -125.66 125.17 24.97 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.554 1.159 . . . . 0.0 109.238 -174.428 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.4 Cg_endo -71.98 159.08 51.21 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.403 1.739 . . . . 0.0 111.074 178.751 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 29.3 m -115.08 -21.21 5.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 109.256 -163.457 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.4 mtpt -149.05 147.19 28.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 176.095 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.68 145.08 31.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.38 1.05 . . . . 0.0 110.328 178.102 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.04 -164.83 28.26 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.504 1.128 . . . . 0.0 111.035 -176.54 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.613 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 19.0 m -107.46 155.27 20.23 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.296 -1.002 . . . . 0.0 108.296 -179.32 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.484 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.9 tt -159.98 161.45 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.462 1.101 . . . . 0.0 109.305 171.41 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.8 p-10 -89.07 -48.65 7.26 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.477 1.111 . . . . 0.0 109.31 -178.013 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.6 t -114.65 128.8 71.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 109.25 -178.806 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.0 t -69.56 121.99 84.19 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.461 1.1 . . . . 0.0 108.318 -173.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.484 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.0 Cg_endo -70.54 137.85 34.08 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.501 1.79 . . . . 0.0 110.971 -178.771 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.06 156.11 39.64 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.579 1.174 . . . . 0.0 109.232 -179.046 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.4 m-20 -73.42 142.46 46.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.457 1.098 . . . . 0.0 109.324 -174.105 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 97.1 p -110.12 176.7 4.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 110.043 178.577 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.12 -25.77 55.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.434 1.084 . . . . 0.0 109.261 -176.882 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.4 mt -96.58 -49.25 5.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 1.081 . . . . 0.0 109.227 -172.448 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.9 m -123.93 146.23 29.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.407 1.067 . . . . 0.0 109.294 -175.396 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.6 tttt -106.22 145.98 30.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.567 1.167 . . . . 0.0 109.348 178.798 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.7 m-85 -117.34 127.1 53.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 111.058 -178.507 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.9 t -123.59 129.02 74.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 109.294 174.852 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.409 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 19.1 m -120.59 159.95 24.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.591 1.182 . . . . 0.0 108.285 -178.435 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.2 p -157.41 149.04 22.08 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.541 1.151 . . . . 0.0 108.292 176.658 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.0 p-10 -104.86 32.88 3.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.297 -160.222 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.41 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 68.7 p -135.21 171.85 13.84 Favored 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.645 1.215 . . . . 0.0 110.41 175.164 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.404 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 48.9 m-20 -81.45 139.93 34.93 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.574 1.171 . . . . 0.0 109.236 -172.948 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.0 mtp180 52.34 35.13 16.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.586 1.179 . . . . 0.0 110.282 172.48 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.41 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 21.1 p -87.26 -30.09 21.17 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.56 1.163 . . . . 0.0 108.386 -178.174 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.3 p-10 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.258 -179.24 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.426 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 51.9 pttt . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.607 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 67.0 m -121.91 165.26 16.21 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.516 1.135 . . . . 0.0 108.282 174.163 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 92.6 m-20 -97.26 140.27 31.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -175.387 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 31.0 mmmt -88.8 -178.77 5.84 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.41 1.068 . . . . 0.0 109.252 176.072 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 50.7 tp -49.12 -40.4 32.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.586 1.179 . . . . 0.0 109.294 177.077 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 96.5 t -74.63 118.44 70.1 Favored Pre-proline 0 C--N 1.326 -0.431 0 O-C-N 124.5 1.125 . . . . 0.0 109.291 172.53 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 56.3 Cg_endo -79.69 -3.36 12.83 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.458 1.767 . . . . 0.0 110.974 -167.345 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.1 pt -113.77 21.88 5.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.101 . . . . 0.0 109.387 179.486 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -142.17 130.04 21.76 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 1.11 . . . . 0.0 109.322 178.845 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.9 p90 -118.77 153.78 33.87 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.621 1.201 . . . . 0.0 110.966 173.712 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 94.3 mttt -124.07 154.68 39.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.078 . . . . 0.0 109.254 176.77 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.3 m -77.4 133.06 38.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 110.454 -179.407 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.437 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 97.1 m -71.17 146.9 93.01 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.586 1.179 . . . . 0.0 108.399 -177.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.42 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 71.8 Cg_endo -68.96 156.37 65.58 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.457 1.767 . . . . 0.0 110.96 173.29 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.5 134.13 55.82 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.11 . . . . 0.0 110.326 179.612 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.92 -19.45 54.51 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.506 1.129 . . . . 0.0 111.063 177.82 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.497 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 1.8 mptp? -93.82 151.93 19.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 0.772 . . . . 0.0 109.301 176.714 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 18.7 t-20 -154.05 -28.52 0.12 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.353 1.033 . . . . 0.0 109.279 -167.097 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 24.1 mt -92.48 154.93 18.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.337 -179.486 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.499 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 82.4 m -110.56 133.91 52.87 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 108.276 172.69 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.414 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 14.5 p90 -121.48 151.58 40.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.444 1.09 . . . . 0.0 111.027 -176.38 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.6 ptpt -132.8 148.42 52.31 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.523 1.139 . . . . 0.0 109.33 169.441 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 78.9 mtp -115.07 138.1 51.26 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.482 1.113 . . . . 0.0 111.025 -176.266 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.407 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 93.9 m-85 -115.95 166.3 12.13 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.501 1.126 . . . . 0.0 110.959 174.398 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 66.8 mtt -115.17 142.96 45.96 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.131 . . . . 0.0 111.026 164.513 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.9 mmm -47.75 -30.71 4.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.083 . . . . 0.0 111.032 -173.405 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -64.96 -67.29 0.45 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.512 1.133 . . . . 0.0 109.953 173.119 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.6 t0 -93.79 82.67 4.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.087 . . . . 0.0 109.26 -174.532 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.488 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.85 -18.75 53.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 109.257 175.385 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.3 m -73.47 -45.69 52.62 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.146 . . . . 0.0 110.348 -172.075 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.6 mm -125.63 125.16 24.99 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -174.792 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.0 Cg_endo -72.05 158.78 51.66 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.518 1.799 . . . . 0.0 110.954 178.697 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 30.9 m -115.24 -19.8 6.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.443 1.089 . . . . 0.0 109.33 -163.808 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 32.7 mtpt -148.01 144.31 27.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.593 1.183 . . . . 0.0 109.323 175.757 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -142.9 147.54 35.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.3 176.603 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -174.7 -162.66 26.61 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.471 1.107 . . . . 0.0 110.978 -177.418 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.607 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 39.1 m -102.96 155.3 18.45 Favored 'General case' 0 C--N 1.326 -0.432 0 N-CA-C 108.229 -1.026 . . . . 0.0 108.229 -179.284 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.502 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.7 tt -160.02 161.69 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.501 1.126 . . . . 0.0 109.254 168.839 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.8 p-10 -89.98 -50.53 5.97 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.441 1.088 . . . . 0.0 109.315 -179.277 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.3 t -115.39 126.75 73.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.271 -177.787 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.8 t -70.2 121.44 83.13 Favored Pre-proline 0 C--N 1.323 -0.556 0 O-C-N 124.49 1.119 . . . . 0.0 108.317 -176.363 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.502 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.4 Cg_endo -73.7 142.11 31.79 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.495 1.787 . . . . 0.0 110.994 -178.784 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.79 157.6 36.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.138 . . . . 0.0 109.322 -179.458 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.6 m-20 -73.6 143.7 46.28 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.588 1.18 . . . . 0.0 109.213 -173.267 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 93.5 p -109.24 176.8 4.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.973 178.559 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.22 -26.22 55.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.163 . . . . 0.0 109.221 -176.472 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -96.18 -48.85 5.47 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 0.0 109.333 -172.308 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.4 m -124.63 146.49 30.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 109.31 -175.298 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.407 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -105.14 145.22 30.86 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 109.336 178.486 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.8 m-85 -116.54 128.43 55.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.433 1.083 . . . . 0.0 110.976 -178.07 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . 0.414 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.9 t -124.82 131.39 72.69 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.407 0 O-C-N 124.427 1.079 . . . . 0.0 109.316 173.738 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.41 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 16.6 m -121.17 157.8 29.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.395 1.059 . . . . 0.0 108.28 178.23 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.0 p -153.77 146.27 24.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.127 . . . . 0.0 108.225 173.42 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.1 p-10 -102.79 33.08 3.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 109.281 -159.355 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 76.4 p -134.98 171.32 14.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.403 174.15 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.426 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 48.4 m-20 -78.67 136.56 37.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.404 1.065 . . . . 0.0 109.279 -171.088 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 81.4 mtp180 51.94 33.97 12.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.264 172.882 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.499 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 30.0 p -86.06 -26.34 25.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.443 1.089 . . . . 0.0 108.42 -178.179 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 50.3 p-10 . . . . . 0 C--N 1.326 -0.425 0 O-C-N 124.574 1.171 . . . . 0.0 109.411 177.316 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.425 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 53.2 pttt . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 109.394 -0.595 . . . . 0.0 109.394 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.606 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 68.6 m -125.05 167.25 15.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.128 . . . . 0.0 108.248 174.799 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 90.3 m-20 -95.53 142.61 27.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.432 1.083 . . . . 0.0 109.327 -171.363 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 61.6 mtpt -78.74 178.99 7.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 109.209 172.243 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 56.6 tp -52.12 -39.88 60.5 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.614 1.196 . . . . 0.0 109.362 169.39 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 84.1 t -78.02 121.13 83.59 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 109.283 171.27 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.6 Cg_endo -80.05 -5.08 13.6 Favored 'Trans proline' 0 C--N 1.359 1.109 0 O-C-N 124.516 1.798 . . . . 0.0 110.933 -166.692 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.8 pt -110.23 20.88 5.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.484 1.115 . . . . 0.0 109.259 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.27 131.78 21.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 109.302 176.65 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -118.13 158.9 24.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 0.0 111.026 179.893 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 59.4 mtpt -118.07 149.19 41.42 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.291 173.269 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 90.4 m -75.86 132.89 40.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 110.35 173.639 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.462 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 92.1 m -71.31 150.55 94.24 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 108.286 -175.755 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.436 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 94.5 Cg_endo -73.23 155.08 51.85 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.425 1.75 . . . . 0.0 111.001 173.047 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -58.46 132.53 54.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.328 179.477 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.64 -14.45 64.14 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.54 1.15 . . . . 0.0 110.996 176.271 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.436 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 2.9 mptp? -96.95 149.87 21.4 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.615 0.832 . . . . 0.0 109.236 176.537 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.6 t-20 -137.09 -46.66 0.58 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 0.0 109.288 -170.703 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 53.8 mt -85.52 156.56 20.73 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.656 1.222 . . . . 0.0 109.319 -168.244 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.497 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 71.5 m -109.33 130.35 55.5 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.48 1.113 . . . . 0.0 108.277 175.295 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.414 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 17.0 p90 -120.69 151.71 39.16 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.509 1.131 . . . . 0.0 111.015 -174.768 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -133.37 144.8 49.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 109.378 171.598 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.0 mtm -113.53 137.76 51.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.398 1.061 . . . . 0.0 111.002 -177.278 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.417 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 73.1 m-85 -113.51 168.14 10.0 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.609 1.193 . . . . 0.0 111.08 173.867 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.422 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.6 mtt -117.73 142.73 46.92 Favored 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.551 1.157 . . . . 0.0 111.055 164.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -48.62 -27.24 2.69 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.507 1.129 . . . . 0.0 110.998 -173.445 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -61.35 -76.56 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 0.0 110.021 170.052 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.0 t0 -91.45 85.3 5.72 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.122 . . . . 0.0 109.248 -174.95 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.475 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.11 -19.85 53.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.427 1.079 . . . . 0.0 109.273 175.369 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.6 m -71.99 -44.95 62.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 110.41 -172.048 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.4 mm -125.77 126.12 24.91 Favored Pre-proline 0 C--N 1.323 -0.555 0 O-C-N 124.534 1.146 . . . . 0.0 109.419 -174.623 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.8 Cg_endo -70.41 157.68 58.39 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.527 1.804 . . . . 0.0 111.036 178.899 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 22.5 m -113.8 -22.73 4.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 -163.501 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.7 mtpt -148.77 146.6 28.11 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 176.92 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.59 146.76 32.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.152 . . . . 0.0 110.294 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -171.32 -164.53 27.16 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.532 1.145 . . . . 0.0 110.898 -176.845 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.606 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 77.9 m -103.71 154.7 19.26 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 108.232 -1.025 . . . . 0.0 108.232 -179.86 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.503 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.2 tt -160.05 161.43 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.31 170.278 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.3 p-10 -89.05 -50.08 6.38 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.377 1.048 . . . . 0.0 109.363 -178.162 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.6 t -115.2 128.19 72.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 109.235 -178.256 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.0 t -70.09 120.18 76.44 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.602 1.189 . . . . 0.0 108.343 -176.337 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.503 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.1 Cg_endo -71.1 141.03 38.92 Favored 'Trans proline' 0 C--N 1.362 1.257 0 O-C-N 124.367 1.72 . . . . 0.0 110.962 -179.697 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.14 159.18 34.39 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.405 1.066 . . . . 0.0 109.296 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.6 m-20 -72.71 144.11 47.79 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.448 1.093 . . . . 0.0 109.368 -173.669 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 89.9 p -110.47 176.57 4.99 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.535 1.147 . . . . 0.0 110.029 176.375 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.86 -28.47 58.18 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.39 1.056 . . . . 0.0 109.253 -177.232 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.6 mt -94.03 -48.51 6.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 1.098 . . . . 0.0 109.242 -171.529 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.2 m -124.92 146.63 30.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.273 -175.929 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.417 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 87.0 tttt -105.21 145.03 31.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.573 1.171 . . . . 0.0 109.296 179.682 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.3 m-85 -117.17 126.87 53.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.45 1.093 . . . . 0.0 111.017 -177.158 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . 0.414 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 58.5 t -124.52 133.37 69.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 173.596 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 18.7 m -122.3 157.58 31.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 108.337 178.088 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.2 p -153.13 147.96 26.4 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.504 1.127 . . . . 0.0 108.245 173.066 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.7 p-10 -104.15 32.22 4.12 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.546 1.154 . . . . 0.0 109.266 -159.264 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 70.6 p -134.45 171.56 14.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 110.468 173.876 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.425 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 50.0 m-20 -79.32 136.72 37.09 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.457 1.098 . . . . 0.0 109.286 -171.327 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.5 mtp180 53.17 33.93 16.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 1.167 . . . . 0.0 110.255 172.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.497 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 30.7 p -87.98 -27.46 22.06 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.603 1.189 . . . . 0.0 108.183 -177.221 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.7 p-10 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 109.217 -179.97 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 51.6 pttt . . . . . 0 CA--C 1.531 0.215 0 N-CA-C 109.257 -0.645 . . . . 0.0 109.257 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.588 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 62.2 m -124.47 165.82 17.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.566 1.166 . . . . 0.0 108.297 173.146 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 95.5 m-20 -95.62 143.86 26.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.334 -170.701 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 59.3 mtpt -80.36 179.16 7.84 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.479 1.112 . . . . 0.0 109.285 175.612 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 49.1 tp -54.16 -37.91 64.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.264 168.768 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 85.2 t -78.35 120.55 81.52 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.428 1.08 . . . . 0.0 109.294 170.069 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 56.0 Cg_endo -80.3 -3.34 12.54 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.473 1.775 . . . . 0.0 111.056 -166.314 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -112.15 20.05 6.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.538 1.149 . . . . 0.0 109.255 -179.6 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.91 136.8 25.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.578 1.174 . . . . 0.0 109.252 177.669 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -121.46 158.78 27.65 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.476 1.11 . . . . 0.0 111.017 -179.429 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 97.1 mttt -114.16 148.45 37.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 109.351 172.107 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.1 m -77.18 132.72 38.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 0.0 110.445 171.866 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.402 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 93.6 m -71.1 147.81 93.83 Favored Pre-proline 0 C--N 1.324 -0.537 0 O-C-N 124.639 1.212 . . . . 0.0 108.266 -173.738 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.421 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 84.6 Cg_endo -72.14 156.69 55.27 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.522 1.801 . . . . 0.0 110.995 172.483 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.1 tt0 -58.02 134.51 56.46 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.54 1.15 . . . . 0.0 110.334 -178.904 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.45 -19.8 53.06 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.496 1.122 . . . . 0.0 111.045 176.083 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.527 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 11.0 mptt -90.51 152.67 20.83 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.514 0.773 . . . . 0.0 109.349 177.213 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . 0.411 ' H ' ' H ' ' A' ' 20' ' ' LEU . 19.1 t-20 -154.05 -27.3 0.13 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 -166.916 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.411 ' H ' ' H ' ' A' ' 19' ' ' ASN . 37.2 mt -92.39 155.1 18.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.353 179.66 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.423 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 73.6 m -109.6 137.04 48.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 1.1 . . . . 0.0 108.28 169.372 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.411 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.1 p90 -123.25 151.42 42.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.408 1.068 . . . . 0.0 111.006 -178.096 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.7 ptpt -132.27 148.51 52.45 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.627 1.204 . . . . 0.0 109.219 169.859 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 84.9 mtp -112.81 139.51 48.37 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.527 1.142 . . . . 0.0 111.021 -176.569 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.401 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 90.9 m-85 -116.08 164.41 14.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.544 1.153 . . . . 0.0 110.987 174.276 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 66.7 mtt -117.86 141.52 48.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 110.946 164.668 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.0 mmm -47.55 -30.81 3.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 111.044 -172.595 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -61.76 -76.69 0.05 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.554 1.159 . . . . 0.0 109.871 171.047 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.8 t0 -87.7 84.16 7.1 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 0.0 109.338 -174.332 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.492 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.26 -19.38 53.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.424 1.078 . . . . 0.0 109.321 174.78 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.1 m -72.48 -45.51 59.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.442 1.089 . . . . 0.0 110.317 -171.568 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.6 mm -125.66 125.12 24.97 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.396 1.06 . . . . 0.0 109.317 -174.953 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -71.0 158.42 55.39 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.47 1.774 . . . . 0.0 111.001 178.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 31.0 m -116.0 -19.74 6.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.328 1.017 . . . . 0.0 109.318 -162.338 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 40.4 mtpt -147.51 145.11 29.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.156 . . . . 0.0 109.278 176.781 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.79 145.43 31.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.407 1.067 . . . . 0.0 110.277 178.619 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.39 -164.54 28.82 Favored Glycine 0 CA--C 1.528 0.869 0 O-C-N 124.51 1.131 . . . . 0.0 111.003 -178.433 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.588 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.9 m -101.88 155.2 18.3 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 179.617 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.509 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.5 tt -160.07 161.63 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.544 1.152 . . . . 0.0 109.222 168.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.0 p-10 -89.9 -49.53 6.56 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.498 1.124 . . . . 0.0 109.363 -179.257 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 63.2 t -115.1 128.66 72.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.601 1.188 . . . . 0.0 109.275 -178.083 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 41.9 t -70.1 121.71 83.88 Favored Pre-proline 0 C--N 1.326 -0.423 0 O-C-N 124.465 1.103 . . . . 0.0 108.181 -176.241 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.509 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.3 Cg_endo -71.93 140.96 35.92 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.45 1.763 . . . . 0.0 111.003 -178.882 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.21 156.11 39.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.468 1.105 . . . . 0.0 109.332 -178.876 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.4 m-20 -74.24 143.62 45.03 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.581 1.176 . . . . 0.0 109.242 -173.507 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 97.6 p -109.67 176.62 5.01 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.462 1.101 . . . . 0.0 109.985 176.91 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.81 -27.32 57.89 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.405 1.066 . . . . 0.0 109.278 -177.357 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -94.49 -49.04 5.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 0.0 109.269 -171.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.5 m -124.49 145.55 31.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 -175.905 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.401 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -106.1 146.09 30.62 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.454 1.096 . . . . 0.0 109.225 178.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 99.3 m-85 -117.31 127.74 54.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 111.064 -178.13 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . 0.411 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 59.7 t -122.93 131.94 72.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.138 . . . . 0.0 109.387 174.131 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.423 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 24.6 m -121.19 159.3 26.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 108.343 179.617 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.0 p -157.59 148.71 21.48 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.625 1.203 . . . . 0.0 108.285 175.404 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.1 p-10 -104.8 33.69 3.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 109.409 -158.377 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.421 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 58.3 p -137.31 172.16 13.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 0.0 110.435 175.879 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 51.6 m-20 -80.47 139.25 36.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 109.33 -172.506 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.1 mtp180 52.57 34.68 16.18 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.408 1.067 . . . . 0.0 110.291 172.572 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.421 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.0 p -87.07 -29.94 21.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.101 . . . . 0.0 108.293 -176.783 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.4 p-10 . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.407 1.067 . . . . 0.0 109.244 -178.302 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 53.5 pttt . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.25 -0.648 . . . . 0.0 109.25 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.603 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 63.8 m -120.83 167.1 12.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.154 . . . . 0.0 108.298 173.142 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -95.91 140.0 31.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.135 . . . . 0.0 109.268 -170.735 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . 0.424 ' HG2' ' HG3' ' A' ' 12' ' ' LYS . 99.4 mttt -72.42 177.82 4.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.25 172.437 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.457 HD13 ' O ' ' A' ' 34' ' ' VAL . 56.3 tp -53.65 -38.59 64.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 109.337 164.718 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 89.2 t -78.21 121.4 83.85 Favored Pre-proline 0 C--N 1.326 -0.422 0 O-C-N 124.513 1.133 . . . . 0.0 109.341 170.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.3 Cg_endo -80.08 -4.47 13.26 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.562 1.822 . . . . 0.0 110.884 -166.513 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.9 pt -111.94 20.5 6.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.472 1.107 . . . . 0.0 109.29 -179.664 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -145.23 138.88 26.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 109.281 177.011 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 54.8 p90 -122.77 157.78 31.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.527 1.142 . . . . 0.0 110.929 -175.75 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.424 ' HG3' ' HG2' ' A' ' 5' ' ' LYS . 98.2 mttt -110.82 148.67 31.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 109.364 173.437 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.2 m -82.09 127.95 33.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.586 1.179 . . . . 0.0 110.434 172.613 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.485 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 91.9 m -71.2 143.89 88.98 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 108.234 -173.545 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.417 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 92.9 Cg_endo -71.45 155.06 60.36 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.588 1.836 . . . . 0.0 111.025 173.319 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.88 135.01 56.81 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.537 1.148 . . . . 0.0 110.34 179.328 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.26 -21.78 44.28 Favored Glycine 0 CA--C 1.528 0.883 0 O-C-N 124.615 1.197 . . . . 0.0 110.98 178.322 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.505 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 1.8 mptp? -92.86 151.41 19.99 Favored 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.384 0.696 . . . . 0.0 109.329 177.393 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . 0.407 ' H ' ' H ' ' A' ' 20' ' ' LEU . 19.2 t-20 -153.3 -27.81 0.14 Allowed 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 -165.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.407 ' H ' ' H ' ' A' ' 19' ' ' ASN . 24.3 mt -93.83 155.04 17.42 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.561 1.163 . . . . 0.0 109.278 179.654 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.433 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 75.9 m -109.65 136.5 48.9 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.412 1.07 . . . . 0.0 108.292 170.04 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 19.5 p90 -122.28 150.75 41.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 111.01 -178.103 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.5 ptpt -131.65 148.3 52.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.59 1.181 . . . . 0.0 109.261 170.913 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 80.0 mtp -114.01 137.29 51.9 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 111.062 -175.384 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 90.2 m-85 -114.34 164.55 13.78 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.408 1.067 . . . . 0.0 110.99 175.231 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.411 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -117.78 141.65 48.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 0.0 111.047 165.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -47.23 -30.57 3.09 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.575 1.172 . . . . 0.0 111.078 -173.033 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.1 t -64.97 -66.74 0.5 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 109.994 173.557 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.1 t0 -95.47 83.72 3.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.564 1.165 . . . . 0.0 109.262 -175.102 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.49 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -79.0 -18.61 53.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 109.288 175.356 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 92.6 m -73.58 -45.58 52.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.458 1.099 . . . . 0.0 110.453 -171.816 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.7 mm -125.62 125.05 25.0 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.444 1.09 . . . . 0.0 109.34 -174.414 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 70.4 Cg_endo -71.91 158.09 53.51 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.394 1.734 . . . . 0.0 110.955 178.455 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.457 ' O ' HD13 ' A' ' 6' ' ' LEU . 33.8 m -116.93 -20.64 5.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.622 1.201 . . . . 0.0 109.285 -164.159 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 39.6 mtpt -143.75 142.45 30.93 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.523 1.139 . . . . 0.0 109.412 178.913 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -145.56 145.01 30.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 110.24 179.28 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.72 -164.78 29.43 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.533 1.146 . . . . 0.0 111.076 -178.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.603 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 77.5 m -101.86 154.97 18.44 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.221 -1.029 . . . . 0.0 108.221 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.511 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -160.06 161.2 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 0.0 109.317 168.945 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.7 p-10 -90.06 -50.67 5.87 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.502 1.127 . . . . 0.0 109.229 -179.135 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.3 t -114.49 127.76 71.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.532 1.145 . . . . 0.0 109.266 -177.031 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 37.4 t -69.99 123.9 89.64 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 0.0 108.278 -173.043 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.511 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.0 Cg_endo -73.05 139.96 30.59 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.444 1.76 . . . . 0.0 110.906 -179.051 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.54 156.3 39.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.316 -178.686 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.3 m-20 -74.9 144.19 43.43 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.466 1.104 . . . . 0.0 109.243 -174.152 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 87.3 p -111.26 176.95 4.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 0.0 110.056 178.213 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.83 -27.63 57.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 0.0 109.36 -176.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -95.09 -48.32 6.0 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.454 1.096 . . . . 0.0 109.244 -171.924 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 27.7 m -124.38 146.67 29.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 -175.884 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -107.82 146.04 32.79 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.484 1.115 . . . . 0.0 109.262 179.009 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.7 m-85 -117.25 126.89 53.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 111.008 -178.426 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.4 t -123.85 128.35 74.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 109.276 174.708 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.433 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 14.4 m -120.15 156.57 30.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.631 1.207 . . . . 0.0 108.261 -178.513 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.5 p -154.55 146.34 23.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 108.374 177.233 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 -102.65 32.56 3.57 Favored 'General case' 0 C--N 1.323 -0.569 0 O-C-N 124.616 1.198 . . . . 0.0 109.206 -158.643 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.423 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 68.6 p -135.47 171.95 13.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.391 1.057 . . . . 0.0 110.323 176.91 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 48.8 m-20 -81.66 140.01 34.63 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.447 1.092 . . . . 0.0 109.232 -171.549 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.6 mtp180 51.13 34.95 12.02 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.112 . . . . 0.0 110.321 173.258 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.423 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.1 p -86.1 -30.06 22.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 108.234 -177.591 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.2 p-10 . . . . . 0 C--N 1.324 -0.541 0 O-C-N 124.532 1.145 . . . . 0.0 109.33 -177.837 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.4 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 53.6 pttt . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.243 -0.651 . . . . 0.0 109.243 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.604 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 62.9 m -120.95 167.1 12.93 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.463 1.102 . . . . 0.0 108.222 173.386 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.4 m-20 -95.48 139.66 31.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.382 1.052 . . . . 0.0 109.346 -170.853 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . 0.419 ' HG2' ' HG3' ' A' ' 12' ' ' LYS . 99.6 mttt -72.06 177.82 4.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 0.0 109.308 172.186 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 49.2 tp -54.85 -37.43 66.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.266 165.187 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 90.6 t -78.11 121.16 83.58 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.391 1.057 . . . . 0.0 109.344 170.53 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.5 Cg_endo -80.17 -3.77 12.83 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.509 1.794 . . . . 0.0 110.985 -166.398 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -112.77 20.18 6.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.473 1.108 . . . . 0.0 109.323 -179.625 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -145.08 139.03 27.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 177.69 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 54.7 p90 -122.8 158.33 30.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 111.034 -175.904 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.419 ' HG3' ' HG2' ' A' ' 5' ' ' LYS . 98.0 mttt -111.33 148.52 32.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 109.332 173.346 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 84.9 m -81.97 127.66 33.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.42 1.075 . . . . 0.0 110.375 172.246 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.505 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 90.7 m -71.06 143.66 89.02 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 108.282 -172.937 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.44 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 87.9 Cg_endo -70.17 154.89 65.71 Favored 'Trans proline' 0 C--N 1.361 1.229 0 O-C-N 124.509 1.794 . . . . 0.0 110.956 173.024 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -58.6 135.7 57.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 0.0 110.311 179.89 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.32 -20.07 51.94 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.59 1.181 . . . . 0.0 110.994 177.322 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.475 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 10.8 mptt -90.06 153.1 20.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 0.75 . . . . 0.0 109.254 176.94 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 41.1 t30 -151.52 -29.17 0.18 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.375 -166.423 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.5 mt -95.55 156.71 16.21 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.416 1.072 . . . . 0.0 109.322 -179.914 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.413 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 77.7 m -108.92 138.65 44.92 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 108.31 166.853 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.6 p90 -123.15 150.49 43.22 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.43 1.082 . . . . 0.0 110.929 -178.101 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.1 ptpt -132.18 148.06 52.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 109.257 170.91 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 81.6 mtp -112.99 139.32 48.73 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.442 1.089 . . . . 0.0 110.975 -175.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.41 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 90.0 m-85 -116.25 164.86 13.88 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.514 1.134 . . . . 0.0 110.89 174.77 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.416 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.1 mtt -118.08 141.31 48.61 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.536 1.147 . . . . 0.0 111.049 164.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.0 mmm -47.23 -29.78 2.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 110.997 -173.055 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -62.25 -76.13 0.06 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.458 1.099 . . . . 0.0 109.992 171.013 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.7 t0 -89.26 84.78 6.5 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.481 1.113 . . . . 0.0 109.348 -174.462 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.484 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.58 -19.21 53.29 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.525 1.141 . . . . 0.0 109.254 174.99 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.8 m -72.81 -45.15 59.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.439 1.087 . . . . 0.0 110.402 -171.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.1 mm -125.58 125.71 25.01 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 109.276 -174.778 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.6 Cg_endo -71.2 159.09 53.09 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.576 1.829 . . . . 0.0 110.978 179.134 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 33.0 m -116.08 -19.92 6.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.585 1.178 . . . . 0.0 109.3 -163.734 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 42.3 mtpt -147.76 145.14 28.69 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.57 1.169 . . . . 0.0 109.342 177.553 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.98 146.55 31.98 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.548 1.155 . . . . 0.0 110.234 179.045 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.38 -164.88 29.37 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.502 1.126 . . . . 0.0 110.963 -179.489 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.604 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 75.9 m -101.27 154.73 18.52 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.287 -1.005 . . . . 0.0 108.287 179.273 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.504 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.3 tt -160.18 161.26 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 109.35 169.593 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.2 p-10 -90.08 -50.2 6.14 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.603 1.19 . . . . 0.0 109.335 -179.428 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.2 t -114.97 127.26 72.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.508 1.13 . . . . 0.0 109.32 -177.384 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.6 t -70.0 122.42 86.03 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 0.0 108.333 -176.115 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.504 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.8 Cg_endo -73.4 141.95 32.55 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.397 1.735 . . . . 0.0 110.998 -178.928 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.3 mttt -68.84 156.58 38.16 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.511 1.132 . . . . 0.0 109.376 -178.654 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -74.98 144.45 43.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.316 -173.407 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 89.5 p -110.18 176.95 4.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.971 177.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.89 -27.56 57.75 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.448 1.092 . . . . 0.0 109.35 -176.942 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -95.15 -48.36 5.97 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.602 1.188 . . . . 0.0 109.273 -171.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.0 m -124.26 146.43 29.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.586 1.179 . . . . 0.0 109.312 -176.001 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.41 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -106.68 145.93 31.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 109.277 178.585 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 99.0 m-85 -117.3 127.54 54.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.428 1.08 . . . . 0.0 110.889 -178.441 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 59.8 t -123.96 130.0 74.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 109.262 175.17 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.413 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 23.0 m -119.59 156.1 31.0 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.485 1.116 . . . . 0.0 108.275 179.697 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.8 p -154.04 146.0 23.57 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.617 1.198 . . . . 0.0 108.319 175.627 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 -102.88 32.45 3.68 Favored 'General case' 0 C--N 1.323 -0.57 0 O-C-N 124.467 1.104 . . . . 0.0 109.337 -158.138 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.425 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 65.5 p -135.93 171.2 14.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 110.378 176.57 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.4 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 49.6 m-20 -81.19 139.94 35.25 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.364 -171.356 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 73.3 mtp180 51.23 34.88 12.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.251 174.116 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.425 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.4 p -85.33 -29.99 24.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.097 . . . . 0.0 108.345 -178.067 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.3 p-10 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.438 1.086 . . . . 0.0 109.256 -177.635 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.475 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.654 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 63.4 m -116.87 165.64 13.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.434 1.084 . . . . 0.0 108.391 174.523 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 87.6 m-20 -94.61 140.25 30.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.133 . . . . 0.0 109.322 -168.131 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.7 mttt -70.28 178.1 3.01 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.537 1.148 . . . . 0.0 109.263 171.048 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 53.8 tp -54.21 -38.53 65.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.339 164.933 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 87.1 t -76.37 120.96 83.95 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.156 . . . . 0.0 109.229 171.062 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.8 Cg_endo -80.1 -4.16 13.08 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.455 1.766 . . . . 0.0 110.986 -166.76 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.3 pt -112.53 19.45 7.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.455 1.097 . . . . 0.0 109.301 -179.527 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -145.15 137.98 26.26 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.427 1.079 . . . . 0.0 109.237 177.414 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.5 p90 -123.67 157.25 34.29 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 0.0 110.969 -176.486 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.8 mttt -110.69 149.1 30.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.135 . . . . 0.0 109.297 173.03 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.6 m -79.18 128.31 33.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 110.37 170.44 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.439 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 81.8 m -70.84 149.3 95.06 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 108.239 -173.317 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.473 ' HD2' ' HB2' ' A' ' 38' ' ' CYS . 98.7 Cg_endo -71.76 155.68 58.09 Favored 'Trans proline' 0 C--N 1.361 1.212 0 O-C-N 124.46 1.768 . . . . 0.0 111.045 173.293 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.1 tt0 -57.84 135.64 56.88 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 110.29 -178.895 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.66 -19.63 53.6 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.461 1.101 . . . . 0.0 110.947 175.579 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.725 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -90.12 153.02 20.85 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 0.741 . . . . 0.0 109.264 178.313 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 41.3 t30 -150.98 -29.89 0.19 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.281 -164.571 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 24.7 mt -95.47 157.65 15.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.444 1.09 . . . . 0.0 109.287 179.378 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.439 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 81.2 m -108.89 138.92 44.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 108.302 167.378 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 15.5 p90 -123.31 151.23 42.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 111.027 -178.468 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.1 ptpt -133.45 142.28 48.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.59 1.181 . . . . 0.0 109.365 169.712 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.3 mtm -112.15 138.23 49.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 111.025 -176.817 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.419 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 72.1 m-85 -113.67 167.96 10.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.153 . . . . 0.0 111.043 175.128 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.414 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.1 mtt -117.9 142.62 47.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 111.031 164.906 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.3 mmm -47.86 -28.33 2.57 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.448 1.092 . . . . 0.0 110.979 -173.208 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -61.13 -75.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 109.964 171.028 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.9 t0 -91.82 85.32 5.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 109.252 -174.803 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.473 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.46 -19.99 51.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.426 1.079 . . . . 0.0 109.332 175.386 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 89.9 m -72.89 -43.84 62.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 0.0 110.381 -172.39 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 42.5 mm -124.38 124.69 25.75 Favored Pre-proline 0 C--N 1.326 -0.419 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 -176.124 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 58.5 Cg_endo -67.71 157.13 63.16 Favored 'Trans proline' 0 C--N 1.362 1.266 0 O-C-N 124.511 1.795 . . . . 0.0 110.994 176.304 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 31.0 m -114.83 -20.88 5.69 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.557 0 O-C-N 124.464 1.103 . . . . 0.0 109.339 -164.673 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 41.4 mtpt -149.43 146.26 27.35 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.439 1.087 . . . . 0.0 109.314 177.121 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.96 147.72 33.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 110.33 -179.309 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.11 -164.15 27.18 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.418 1.074 . . . . 0.0 110.933 -177.285 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.654 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 19.4 m -104.84 155.28 19.06 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 108.33 -0.989 . . . . 0.0 108.33 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.504 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.7 tt -160.85 161.26 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.456 1.097 . . . . 0.0 109.334 170.416 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . 0.428 ' HB3' ' HE3' ' A' ' 18' ' ' LYS . 22.1 p-10 -90.0 -51.38 5.5 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.413 1.071 . . . . 0.0 109.313 -179.505 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 67.1 t -114.03 125.31 71.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 0.0 109.356 -175.133 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 38.5 t -70.18 121.33 82.78 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 108.327 -172.687 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.504 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.0 Cg_endo -72.17 140.5 34.29 Favored 'Trans proline' 0 C--N 1.359 1.096 0 O-C-N 124.473 1.775 . . . . 0.0 110.976 179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.86 158.96 34.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 109.342 -179.551 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.5 m-20 -74.29 143.97 44.77 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.451 1.095 . . . . 0.0 109.302 -174.231 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 85.6 p -111.33 176.78 4.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.402 1.064 . . . . 0.0 109.991 178.047 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.35 -27.61 56.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.429 1.081 . . . . 0.0 109.262 -176.474 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.7 mt -95.59 -47.71 6.11 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 -171.833 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.8 m -124.97 147.08 29.66 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.391 0 O-C-N 124.384 1.052 . . . . 0.0 109.236 -175.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.419 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.8 tttt -107.26 145.86 32.18 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.396 1.06 . . . . 0.0 109.274 179.708 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.7 m-85 -117.49 126.67 53.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.452 1.095 . . . . 0.0 110.986 -178.133 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 58.5 t -124.81 129.24 73.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 109.324 173.637 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.439 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 12.2 m -120.98 154.88 35.4 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.527 1.142 . . . . 0.0 108.273 -178.862 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.4 p -151.07 144.04 24.59 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 0.0 108.316 175.035 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.9 p-10 -100.51 32.52 3.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.409 1.068 . . . . 0.0 109.272 -159.382 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 76.1 p -135.0 172.26 13.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.47 1.106 . . . . 0.0 110.427 175.43 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.475 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 51.6 m-20 -78.87 137.09 37.5 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 1.086 . . . . 0.0 109.354 -171.628 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 79.7 mtp180 52.47 32.93 12.19 Favored 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.53 1.144 . . . . 0.0 110.212 170.92 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.421 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 29.0 p -87.2 -27.51 22.96 Favored 'General case' 0 C--N 1.322 -0.615 0 O-C-N 124.481 1.113 . . . . 0.0 108.245 -178.235 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.2 p-10 . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.503 1.127 . . . . 0.0 109.364 -179.371 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 53.8 pttt . . . . . 0 N--CA 1.452 -0.363 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.633 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 67.5 m -122.32 166.44 14.66 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 108.271 173.828 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.3 m-20 -98.04 143.18 28.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.393 1.058 . . . . 0.0 109.244 -174.266 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.7 mmmt -90.65 -176.89 4.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 177.101 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 51.9 tp -53.12 -38.36 62.57 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 177.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 85.9 t -74.7 119.53 77.13 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.579 1.175 . . . . 0.0 109.447 172.912 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 56.8 Cg_endo -79.83 -4.11 13.21 Favored 'Trans proline' 0 C--N 1.358 1.052 0 O-C-N 124.528 1.804 . . . . 0.0 111.06 -166.918 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.8 pt -113.98 21.2 6.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 179.039 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -141.61 129.81 22.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.552 1.157 . . . . 0.0 109.258 179.545 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.1 p90 -116.88 153.67 32.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 111.056 171.844 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 93.7 mttt -123.08 151.18 42.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 109.299 174.219 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 77.2 m -74.73 136.9 41.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 110.312 -179.031 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.405 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 98.3 m -71.09 149.77 94.66 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 0.0 108.297 -179.141 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.409 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 90.4 Cg_endo -71.83 156.23 57.08 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.471 1.774 . . . . 0.0 110.949 174.146 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.69 130.06 44.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 110.243 -179.639 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.66 -15.92 60.34 Favored Glycine 0 CA--C 1.529 0.916 0 O-C-N 124.523 1.139 . . . . 0.0 111.046 175.86 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.426 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 2.6 mptp? -95.08 149.36 21.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.409 0.711 . . . . 0.0 109.31 176.037 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.6 t-20 -136.48 -47.73 0.63 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.548 1.155 . . . . 0.0 109.267 -170.265 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 47.6 mt -85.54 156.12 20.9 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.44 1.088 . . . . 0.0 109.341 -166.674 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.434 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 76.0 m -107.81 130.5 54.97 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.488 1.117 . . . . 0.0 108.239 176.336 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.0 p90 -121.42 151.82 39.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 111.036 -176.804 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 14.9 ptpt -132.75 148.02 52.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.559 1.162 . . . . 0.0 109.289 171.264 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 83.8 mtp -112.37 138.04 49.67 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.559 1.162 . . . . 0.0 111.014 -176.299 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 93.6 m-85 -114.97 164.33 14.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 111.03 174.475 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 66.3 mtt -117.33 142.96 46.46 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.454 1.096 . . . . 0.0 111.004 164.09 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.0 mmm -47.8 -31.32 4.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 110.967 -172.637 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -62.39 -77.3 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.421 1.075 . . . . 0.0 110.044 171.099 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.6 t0 -86.17 83.98 7.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.611 1.194 . . . . 0.0 109.278 -173.545 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.515 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.33 -19.14 54.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 175.347 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 88.9 m -73.16 -45.97 53.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.463 -171.668 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.5 mm -124.76 124.41 25.56 Favored Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.14 . . . . 0.0 109.36 -174.913 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 66.4 Cg_endo -71.99 157.77 53.91 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.484 1.781 . . . . 0.0 111.084 178.816 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 29.1 m -114.7 -20.75 5.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.144 . . . . 0.0 109.305 -161.421 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 32.2 mtpt -147.56 143.0 27.46 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.459 1.099 . . . . 0.0 109.318 174.624 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -143.72 140.64 30.1 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.499 1.124 . . . . 0.0 110.253 179.15 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -168.98 -163.72 23.48 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.461 1.101 . . . . 0.0 110.913 -175.498 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.633 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 34.9 m -105.04 155.03 19.35 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 108.296 -1.001 . . . . 0.0 108.296 -179.247 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.459 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.0 tt -159.85 161.81 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.592 1.182 . . . . 0.0 109.256 169.004 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.6 p-10 -89.43 -48.83 7.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.425 1.078 . . . . 0.0 109.319 -179.402 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.2 t -114.52 128.06 71.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.335 -178.277 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.5 t -70.14 123.18 88.33 Favored Pre-proline 0 C--N 1.324 -0.538 0 O-C-N 124.517 1.136 . . . . 0.0 108.238 -173.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.459 ' HD3' HD13 ' A' ' 39' ' ' ILE . 53.7 Cg_endo -71.18 139.62 35.77 Favored 'Trans proline' 0 C--N 1.359 1.086 0 O-C-N 124.603 1.843 . . . . 0.0 111.126 -178.792 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.46 156.57 39.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 109.253 -178.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.6 m-20 -74.55 143.61 44.42 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -173.835 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.1 p -110.25 177.32 4.74 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.502 1.126 . . . . 0.0 109.951 176.916 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -76.62 -26.66 55.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.286 -177.751 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -95.51 -49.08 5.56 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 -172.009 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.7 m -124.01 144.41 33.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.14 . . . . 0.0 109.301 -175.501 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.6 tttt -106.06 145.59 31.22 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 109.29 179.504 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.8 m-85 -116.44 127.1 54.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 111.037 -178.38 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.4 t -123.68 128.93 74.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.411 1.069 . . . . 0.0 109.256 174.423 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.434 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 14.6 m -121.34 159.65 25.64 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.5 1.125 . . . . 0.0 108.387 -179.342 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.1 p -157.08 149.95 23.59 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.567 1.167 . . . . 0.0 108.342 176.223 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.6 p-10 -105.17 33.05 3.84 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.556 1.16 . . . . 0.0 109.338 -159.044 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.423 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 60.4 p -135.29 170.73 15.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 110.37 174.407 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 50.1 m-20 -80.61 139.41 36.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.33 -172.36 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.1 mtp180 53.18 35.64 20.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.285 173.24 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.423 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.4 p -88.54 -30.51 19.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 108.338 -176.295 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.0 p-10 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.536 1.147 . . . . 0.0 109.318 -179.317 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 56.4 pttt . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.647 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 56.2 m -128.02 166.66 17.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.39 1.056 . . . . 0.0 108.208 179.167 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 80.0 m-20 -95.61 139.98 31.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 109.426 -177.755 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 31.3 mmmt -87.04 -178.76 6.34 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.542 1.152 . . . . 0.0 109.353 176.003 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 50.2 tp -49.64 -39.74 37.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.581 1.176 . . . . 0.0 109.314 177.571 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 91.0 t -74.42 118.38 69.41 Favored Pre-proline 0 C--N 1.323 -0.547 0 O-C-N 124.545 1.153 . . . . 0.0 109.383 171.804 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 56.8 Cg_endo -80.04 -2.94 12.43 Favored 'Trans proline' 0 C--N 1.358 1.067 0 O-C-N 124.573 1.828 . . . . 0.0 111.031 -166.952 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.2 pt -113.85 21.39 6.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.446 1.091 . . . . 0.0 109.299 179.571 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -142.48 129.86 21.16 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.537 1.148 . . . . 0.0 109.369 179.052 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 56.1 p90 -117.38 153.02 33.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 110.973 174.269 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.4 mttt -125.2 150.31 47.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.39 1.057 . . . . 0.0 109.302 174.283 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 72.2 m -74.99 138.81 42.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 0.0 110.354 176.48 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 93.9 m -70.59 155.8 92.87 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.395 1.06 . . . . 0.0 108.34 -176.603 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.451 ' HD2' ' HB2' ' A' ' 38' ' ' CYS . 97.6 Cg_endo -70.98 156.91 59.32 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.478 1.778 . . . . 0.0 111.009 173.641 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.94 130.63 46.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.61 1.194 . . . . 0.0 110.364 -177.697 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.62 -14.79 63.74 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.624 1.202 . . . . 0.0 111.038 175.639 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.428 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 2.7 mptp? -95.86 148.79 22.24 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.512 0.772 . . . . 0.0 109.279 177.593 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -135.0 -47.53 0.73 Allowed 'General case' 0 N--CA 1.451 -0.382 0 O-C-N 124.439 1.087 . . . . 0.0 109.34 -168.48 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 39.1 mt -87.41 159.34 18.73 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.564 1.165 . . . . 0.0 109.396 -165.76 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.431 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 72.8 m -108.38 130.85 55.2 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.579 1.175 . . . . 0.0 108.307 176.894 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.406 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 18.0 p90 -123.58 152.33 41.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 110.929 -178.345 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.1 ptpt -132.18 148.96 52.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 109.344 171.1 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 81.8 mtp -112.47 137.14 51.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 111.013 -175.573 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 92.3 m-85 -114.72 166.18 12.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.65 1.219 . . . . 0.0 110.962 174.7 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.3 mtt -117.38 141.58 48.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.083 . . . . 0.0 111.029 164.195 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.3 mmm -47.69 -31.01 4.25 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.564 1.165 . . . . 0.0 111.023 -172.738 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -64.93 -67.43 0.44 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.145 . . . . 0.0 109.997 172.937 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.8 t0 -93.62 82.9 4.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 109.201 -174.559 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.501 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.84 -18.37 54.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.367 175.301 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.6 m -73.72 -45.75 50.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.392 1.057 . . . . 0.0 110.409 -172.213 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.2 mm -125.5 125.17 25.08 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.38 1.05 . . . . 0.0 109.234 -174.69 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.8 Cg_endo -72.03 159.06 51.11 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.367 1.72 . . . . 0.0 111.093 178.831 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 32.2 m -115.16 -20.09 6.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.445 1.091 . . . . 0.0 109.223 -163.809 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 33.7 mtpt -148.44 147.22 28.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 109.346 175.788 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.84 144.88 31.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.115 . . . . 0.0 110.219 178.126 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.44 -164.73 28.42 Favored Glycine 0 CA--C 1.528 0.896 0 O-C-N 124.483 1.114 . . . . 0.0 110.932 -177.18 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.647 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 8.1 m -108.33 155.57 20.38 Favored 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.293 -1.003 . . . . 0.0 108.293 -179.722 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.478 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.5 tt -159.96 161.17 1.55 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.491 1.119 . . . . 0.0 109.339 171.89 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.3 p-10 -88.75 -48.67 7.34 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.415 1.072 . . . . 0.0 109.349 -177.717 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.1 t -114.61 127.79 71.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.525 1.14 . . . . 0.0 109.275 -179.164 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.5 t -69.73 122.36 85.6 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.453 1.095 . . . . 0.0 108.26 -173.779 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . 0.478 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.4 Cg_endo -70.79 138.13 33.89 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.522 1.801 . . . . 0.0 110.931 -178.634 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.0 156.23 39.44 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 -179.091 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.7 m-20 -73.51 142.6 46.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.554 1.159 . . . . 0.0 109.378 -174.082 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 93.9 p -110.82 176.67 4.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.961 178.731 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.36 -25.56 54.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.577 1.173 . . . . 0.0 109.242 -176.393 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -96.1 -49.25 5.33 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.452 1.095 . . . . 0.0 109.416 -172.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.4 m -124.23 146.12 30.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.093 . . . . 0.0 109.318 -175.287 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -106.33 146.07 30.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.446 1.091 . . . . 0.0 109.332 178.754 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.9 m-85 -117.45 127.45 54.02 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.543 1.152 . . . . 0.0 110.961 -178.51 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . 0.406 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.9 t -124.23 128.29 73.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 174.766 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . 0.431 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 18.5 m -120.27 160.6 22.65 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 108.412 -178.682 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.6 p -157.34 148.94 22.11 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.58 1.175 . . . . 0.0 108.271 177.485 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.6 p-10 -104.78 33.08 3.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.566 1.166 . . . . 0.0 109.294 -159.571 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.403 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 73.9 p -135.53 172.4 13.07 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.621 1.2 . . . . 0.0 110.425 174.898 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 43.9 m-20 -80.07 139.9 36.71 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.448 1.093 . . . . 0.0 109.318 -173.896 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.0 mtp180 52.29 35.26 16.6 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.135 . . . . 0.0 110.294 170.874 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.403 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 16.6 p -87.87 -30.01 20.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 108.32 -177.474 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.9 p-10 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 -178.453 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 97.1 mmm . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.565 0.221 . . . . 0.0 110.942 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -91.73 -177.66 4.83 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.438 1.087 . . . . 0.0 109.253 178.613 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 59.9 pttt -129.68 132.9 46.8 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.509 1.131 . . . . 0.0 109.194 173.432 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.592 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 62.6 m -126.3 173.5 9.27 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.449 1.093 . . . . 0.0 108.325 176.071 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 90.8 m-20 -96.55 140.89 30.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.551 1.157 . . . . 0.0 109.352 -170.649 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 99.5 mttt -69.58 178.42 2.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.446 1.091 . . . . 0.0 109.245 168.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 44.1 tp -54.08 -37.12 63.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.244 167.655 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 87.1 t -81.92 120.66 78.05 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.288 169.397 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 50.8 Cg_endo -80.23 -4.74 13.31 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.609 1.847 . . . . 0.0 111.108 -165.388 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.7 pt -108.19 19.69 5.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.41 1.069 . . . . 0.0 109.188 -178.565 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -145.9 136.09 23.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.267 173.557 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 53.9 p90 -115.55 160.16 20.32 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.512 1.133 . . . . 0.0 110.932 -175.434 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 56.3 mtpt -116.74 145.72 43.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.414 1.071 . . . . 0.0 109.386 170.688 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.1 m -81.06 130.23 34.92 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 110.373 171.175 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 92.5 m -70.93 150.64 95.08 Favored Pre-proline 0 C--N 1.324 -0.528 0 O-C-N 124.535 1.147 . . . . 0.0 108.411 -174.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.424 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 75.6 Cg_endo -70.46 156.41 61.58 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.448 1.762 . . . . 0.0 111.068 175.524 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -56.43 131.01 47.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.331 -179.42 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.15 -18.43 57.48 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.574 1.172 . . . . 0.0 111.055 177.554 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.433 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 2.5 mptp? -94.88 148.45 22.29 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.429 0.723 . . . . 0.0 109.263 176.357 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -135.6 -49.4 0.71 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.092 . . . . 0.0 109.305 -170.472 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 48.2 mt -85.16 156.91 20.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.13 . . . . 0.0 109.283 -164.263 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.413 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 73.3 m -107.46 129.27 54.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.52 1.138 . . . . 0.0 108.292 177.795 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.0 p90 -121.55 151.68 40.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.135 . . . . 0.0 110.992 -177.129 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.421 ' HE3' ' HA ' ' A' ' 60' ' ' ASN . 17.1 ptpt -131.89 148.54 52.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 109.351 172.689 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 85.2 mtp -112.37 137.63 50.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 111.016 -176.575 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 93.2 m-85 -115.81 166.62 11.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.926 172.182 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.0 mtt -115.25 143.62 44.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 110.996 163.938 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.9 mmm -48.28 -30.88 5.25 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 0.0 111.028 -172.082 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.1 t -62.35 -76.64 0.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.099 170.415 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 59.8 t0 -85.62 81.97 8.43 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.515 1.135 . . . . 0.0 109.312 -174.083 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.482 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.02 -18.14 56.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.255 174.426 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 90.2 m -73.14 -44.98 59.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.581 1.176 . . . . 0.0 110.365 -172.004 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 36.7 mm -126.33 124.81 24.51 Favored Pre-proline 0 C--N 1.323 -0.556 0 O-C-N 124.534 1.146 . . . . 0.0 109.387 -174.55 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.7 Cg_endo -71.82 158.18 53.57 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.531 1.806 . . . . 0.0 110.986 178.659 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 30.0 m -116.13 -21.9 4.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.359 1.037 . . . . 0.0 109.26 -162.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 40.6 mtpt -148.21 145.69 28.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.298 178.39 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -145.38 144.1 30.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 0.0 110.252 -179.443 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -169.86 -166.04 28.19 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.515 1.134 . . . . 0.0 110.965 -176.682 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.592 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 15.9 m -106.58 154.98 20.11 Favored 'General case' 0 C--N 1.324 -0.519 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 179.888 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.479 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.6 tt -160.04 161.78 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.596 1.185 . . . . 0.0 109.236 170.583 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.5 p-10 -89.04 -48.56 7.33 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.59 1.181 . . . . 0.0 109.283 -178.823 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.0 t -114.5 128.67 71.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.243 -178.766 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.5 t -69.9 122.88 87.43 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 108.217 -173.55 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.479 ' HD3' HD13 ' A' ' 39' ' ' ILE . 46.7 Cg_endo -70.11 137.9 35.48 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.463 1.77 . . . . 0.0 110.931 -178.617 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.21 156.23 39.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 -179.287 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.2 m-20 -73.34 142.29 47.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.526 1.141 . . . . 0.0 109.316 -174.204 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 91.5 p -110.2 176.51 5.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.553 1.158 . . . . 0.0 110.035 177.781 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.04 -24.41 55.17 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.492 1.12 . . . . 0.0 109.385 -176.654 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.5 mt -96.97 -49.35 5.06 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.501 1.125 . . . . 0.0 109.339 -172.503 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.4 m -124.75 145.83 31.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.568 1.168 . . . . 0.0 109.281 -175.175 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -106.02 145.84 30.87 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.564 1.165 . . . . 0.0 109.364 179.143 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.7 m-85 -117.01 128.12 54.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 111.095 -178.309 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 55.7 t -124.5 130.21 73.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.121 . . . . 0.0 109.312 173.728 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.413 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 19.8 m -121.51 159.93 25.29 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.49 1.119 . . . . 0.0 108.218 -179.101 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.1 p -158.01 148.81 20.82 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.528 1.143 . . . . 0.0 108.289 177.062 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.3 p-10 -104.84 33.71 3.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -160.431 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.426 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 62.1 p -135.07 170.84 15.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 110.333 175.566 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 49.2 m-20 -80.75 137.68 36.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.397 1.06 . . . . 0.0 109.261 -171.176 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.1 mtp180 52.5 35.32 17.43 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 110.382 173.125 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.426 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 23.4 p -86.23 -29.83 22.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.648 1.217 . . . . 0.0 108.28 -177.302 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.421 ' HA ' ' HE3' ' A' ' 23' ' ' LYS . 51.1 p-10 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.549 1.155 . . . . 0.0 109.347 -177.776 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . 0.403 ' HB3' ' HB2' ' A' ' 14' ' ' CYS . 37.7 mmt . . . . . 0 N--CA 1.451 -0.388 0 CA-C-O 120.44 0.162 . . . . 0.0 110.974 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.1 mp -75.14 -177.85 3.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.557 1.161 . . . . 0.0 109.307 -173.271 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.411 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 16.7 ptmt -130.76 125.06 32.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 173.54 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.643 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 58.0 m -118.58 164.98 14.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.362 1.039 . . . . 0.0 108.391 -177.192 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 91.1 m-20 -95.43 140.04 30.86 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.13 . . . . 0.0 109.31 -170.069 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.0 mttt -69.78 179.35 2.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.418 1.074 . . . . 0.0 109.362 171.172 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 51.3 tp -54.39 -36.35 63.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 165.7 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.408 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 92.6 t -78.8 116.52 60.38 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.148 . . . . 0.0 109.254 171.015 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.408 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 51.2 Cg_exo -66.04 -18.51 56.93 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.502 1.79 . . . . 0.0 111.035 -169.407 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.9 pt -106.63 23.5 2.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.328 -171.444 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -146.37 137.45 24.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 173.441 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.8 p90 -117.62 157.75 25.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.555 1.159 . . . . 0.0 111.049 -176.493 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.4 mttt -113.48 145.41 41.23 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.566 1.166 . . . . 0.0 109.408 168.166 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 88.5 m -76.96 132.68 39.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.378 1.049 . . . . 0.0 110.428 170.636 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.454 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 92.2 m -70.43 149.32 95.68 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 108.272 -173.767 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.432 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 89.8 Cg_endo -74.85 156.89 43.67 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.43 1.752 . . . . 0.0 111.117 177.184 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.76 131.58 49.66 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.551 1.157 . . . . 0.0 110.303 179.622 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.3 -18.51 57.34 Favored Glycine 0 CA--C 1.531 1.091 0 O-C-N 124.453 1.095 . . . . 0.0 111.045 177.338 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.432 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 2.5 mptp? -96.48 149.78 21.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.606 0.827 . . . . 0.0 109.329 177.808 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.4 t-20 -135.73 -46.96 0.67 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.607 1.192 . . . . 0.0 109.307 -170.095 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 55.3 mt -87.4 160.03 18.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.437 1.086 . . . . 0.0 109.211 -165.317 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.4 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 71.2 m -107.99 132.92 53.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 108.327 174.339 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.422 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.4 p90 -122.54 151.78 41.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.595 1.184 . . . . 0.0 111.01 -177.297 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.0 ptpt -132.8 143.92 49.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.134 . . . . 0.0 109.218 169.506 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.5 mtm -112.56 137.93 50.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.092 . . . . 0.0 111.038 -178.356 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.432 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 80.3 m-85 -112.68 168.57 9.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 110.996 174.324 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.403 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -116.5 142.84 46.35 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.568 1.167 . . . . 0.0 111.027 164.281 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.1 mmm -47.31 -30.03 2.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.633 1.208 . . . . 0.0 111.1 -173.692 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -64.24 -66.79 0.5 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.519 1.137 . . . . 0.0 110.022 173.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.6 t0 -96.37 83.63 3.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 109.31 -175.876 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.471 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.78 -19.87 51.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 0.0 109.331 175.049 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.8 m -72.03 -44.98 62.51 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.493 1.12 . . . . 0.0 110.411 -172.454 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.7 mm -125.77 126.15 24.91 Favored Pre-proline 0 C--N 1.326 -0.426 0 O-C-N 124.527 1.142 . . . . 0.0 109.312 -175.173 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.8 Cg_endo -70.09 157.53 59.45 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.537 1.809 . . . . 0.0 111.045 178.151 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 27.6 m -113.82 -21.58 5.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.402 1.064 . . . . 0.0 109.206 -164.336 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 41.9 mtpt -148.97 146.44 27.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.573 1.171 . . . . 0.0 109.406 177.557 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.82 146.72 32.23 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.519 1.137 . . . . 0.0 110.352 179.803 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.7 -164.37 28.03 Favored Glycine 0 CA--C 1.533 1.157 0 O-C-N 124.575 1.172 . . . . 0.0 110.986 -177.495 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.643 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 33.7 m -104.71 154.86 19.45 Favored 'General case' 0 C--N 1.324 -0.513 0 N-CA-C 108.214 -1.032 . . . . 0.0 108.214 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.483 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.9 tt -160.03 161.1 1.56 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.508 1.13 . . . . 0.0 109.284 173.427 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.2 p-10 -89.61 -52.2 5.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.127 . . . . 0.0 109.306 -178.047 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.5 t -115.54 125.78 72.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 -177.041 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 41.9 t -70.28 118.73 66.79 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 108.215 -176.647 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.483 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.6 Cg_endo -72.23 142.54 37.88 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.562 1.822 . . . . 0.0 111.083 179.421 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.96 160.13 31.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.939 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.4 m-20 -72.4 144.03 48.32 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.573 1.17 . . . . 0.0 109.277 -173.346 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.3 p -110.21 176.6 4.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.051 178.442 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.26 -26.91 56.45 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.551 1.157 . . . . 0.0 109.311 -176.148 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -96.36 -47.97 5.78 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.138 . . . . 0.0 109.254 -172.049 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.7 m -124.98 147.3 29.64 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.572 0 O-C-N 124.59 1.182 . . . . 0.0 109.401 -175.55 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.432 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -105.51 145.26 31.15 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.584 1.177 . . . . 0.0 109.281 179.008 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.409 ' CD2' ' HG2' ' A' ' 43' ' ' PRO . 98.7 m-85 -116.77 127.56 54.46 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.452 1.095 . . . . 0.0 111.049 -177.749 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . 0.422 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 59.6 t -124.72 132.79 70.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.128 . . . . 0.0 109.28 172.585 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.4 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 21.8 m -122.38 160.2 25.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 108.312 178.252 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.5 p -158.65 148.62 19.56 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.137 . . . . 0.0 108.243 175.694 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.5 p-10 -104.88 32.9 3.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.37 -160.689 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.425 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 62.3 p -135.12 171.4 14.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.562 1.164 . . . . 0.0 110.395 175.254 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.411 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 67.9 m-20 -83.04 139.81 33.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 109.329 -171.248 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.3 mtp180 52.32 34.99 15.98 Favored 'General case' 0 C--N 1.323 -0.571 0 O-C-N 124.487 1.117 . . . . 0.0 110.241 174.626 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.425 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 24.6 p -87.37 -30.05 21.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 108.26 -177.688 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.6 p-10 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.553 1.158 . . . . 0.0 109.257 -177.956 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 98.2 mtp . . . . . 0 N--CA 1.452 -0.325 0 CA-C-O 120.525 0.202 . . . . 0.0 111.077 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.41 HD12 ' O ' ' A' ' 19' ' ' ASN . 89.6 mt -79.8 -176.64 5.52 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.153 . . . . 0.0 109.36 -170.011 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 89.4 mttt -124.63 126.39 45.68 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.487 1.117 . . . . 0.0 109.326 179.316 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.618 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 76.5 m -120.05 165.23 14.99 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.452 1.095 . . . . 0.0 108.335 173.199 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.4 m-20 -97.31 142.29 29.37 Favored 'General case' 0 C--N 1.327 -0.393 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 -168.488 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 62.0 mtpt -78.07 178.84 7.21 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.46 1.1 . . . . 0.0 109.28 172.886 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.433 HD13 ' O ' ' A' ' 34' ' ' VAL . 55.8 tp -52.03 -38.49 57.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.245 169.828 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 85.6 t -78.57 119.83 78.76 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.128 . . . . 0.0 109.384 170.066 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.2 Cg_endo -80.13 -5.81 13.77 Favored 'Trans proline' 0 C--N 1.361 1.233 0 O-C-N 124.475 1.776 . . . . 0.0 111.023 -166.468 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -108.99 21.73 4.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.408 1.067 . . . . 0.0 109.351 179.065 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -143.83 132.69 22.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 109.379 175.835 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 50.6 p90 -115.45 159.37 21.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.364 1.04 . . . . 0.0 111.104 179.483 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 59.6 mtpt -117.9 150.31 39.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.546 1.154 . . . . 0.0 109.294 168.78 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.2 m -79.32 129.99 35.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 0.0 110.362 176.052 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.454 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 95.7 m -71.12 147.24 93.45 Favored Pre-proline 0 C--N 1.326 -0.42 0 O-C-N 124.472 1.107 . . . . 0.0 108.345 -175.06 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.416 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 79.6 Cg_endo -70.18 155.7 63.95 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.483 1.781 . . . . 0.0 110.995 173.133 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.99 133.98 55.98 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.55 1.156 . . . . 0.0 110.375 179.048 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 99.97 -23.71 34.98 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.482 1.114 . . . . 0.0 111.011 178.749 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.497 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 9.9 mptt -89.55 152.66 21.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.542 0.79 . . . . 0.0 109.31 176.387 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . 0.41 ' O ' HD12 ' A' ' 1' ' ' LEU . 19.6 t-20 -153.67 -29.05 0.13 Allowed 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.552 1.157 . . . . 0.0 109.361 -168.519 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.4 mt -91.98 154.82 18.55 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.488 1.117 . . . . 0.0 109.341 -179.128 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.414 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 77.2 m -110.39 134.37 52.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 108.325 171.67 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.41 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.2 p90 -121.0 150.25 41.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 0.0 111.001 -175.904 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.6 ptpt -133.61 140.55 47.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.423 1.077 . . . . 0.0 109.3 170.716 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 75.5 mtm -110.23 137.96 47.26 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.551 1.157 . . . . 0.0 111.039 -176.497 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.435 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 72.2 m-85 -113.64 168.19 9.98 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 0.0 110.966 174.458 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.416 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.5 mtt -118.78 143.78 46.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 0.0 110.983 165.136 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.3 mmm -48.65 -27.47 2.87 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.592 1.182 . . . . 0.0 111.04 -173.761 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -61.91 -75.85 0.07 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.586 1.179 . . . . 0.0 109.92 170.529 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.6 t0 -91.6 85.59 5.75 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.476 1.11 . . . . 0.0 109.363 -174.762 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.479 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.38 -19.9 52.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 109.254 175.505 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.0 m -72.7 -45.13 60.36 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.433 1.083 . . . . 0.0 110.324 -172.405 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.4 mm -125.19 125.78 25.22 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.455 1.097 . . . . 0.0 109.368 -174.354 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 64.1 Cg_endo -70.81 157.37 58.55 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.511 1.795 . . . . 0.0 111.006 178.245 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.433 ' O ' HD13 ' A' ' 6' ' ' LEU . 21.2 m -111.34 -24.61 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.437 1.086 . . . . 0.0 109.293 -163.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 36.3 mtpt -148.88 145.19 27.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 178.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -143.94 148.11 34.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.091 . . . . 0.0 110.224 -179.482 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.47 -164.08 27.37 Favored Glycine 0 CA--C 1.532 1.111 0 O-C-N 124.517 1.136 . . . . 0.0 111.029 -177.573 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.618 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 37.6 m -100.96 155.8 17.76 Favored 'General case' 0 C--N 1.324 -0.533 0 N-CA-C 108.274 -1.01 . . . . 0.0 108.274 179.813 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.535 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.2 tt -160.81 160.03 1.74 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.473 1.108 . . . . 0.0 109.335 171.007 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.6 p-10 -89.99 -52.04 5.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.601 1.188 . . . . 0.0 109.338 -179.35 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.7 t -115.39 124.45 71.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.445 1.091 . . . . 0.0 109.288 -176.514 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.6 t -70.08 119.91 74.71 Favored Pre-proline 0 C--N 1.326 -0.428 0 O-C-N 124.536 1.147 . . . . 0.0 108.316 -176.656 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.535 ' HD3' HD13 ' A' ' 39' ' ' ILE . 67.4 Cg_endo -73.81 144.38 34.8 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.601 1.843 . . . . 0.0 110.981 179.653 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.07 160.12 31.61 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.555 1.159 . . . . 0.0 109.339 -179.752 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.7 m-20 -73.73 145.4 45.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.352 -173.641 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.0 p -109.62 177.22 4.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 110.036 177.23 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.55 -28.09 56.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.278 -177.143 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.7 mt -94.61 -48.58 6.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 109.327 -172.225 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.8 m -124.07 146.61 29.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.105 . . . . 0.0 109.33 -175.578 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.435 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -105.94 144.53 32.54 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 109.285 179.227 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.4 m-85 -116.0 128.2 55.54 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.122 . . . . 0.0 110.974 -178.217 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . 0.41 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.2 t -125.45 131.78 71.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 0.0 109.216 172.919 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.414 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 19.1 m -121.03 158.05 28.64 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.443 1.09 . . . . 0.0 108.291 178.312 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.5 p -153.79 147.11 24.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 108.325 175.117 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.4 p-10 -104.15 32.57 3.91 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 -158.641 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.414 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 67.7 p -135.55 172.88 12.38 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 0.0 110.388 176.36 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 43.9 m-20 -79.96 139.04 37.19 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.602 1.189 . . . . 0.0 109.332 -172.727 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 71.9 mtp180 51.36 36.34 16.18 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.543 1.152 . . . . 0.0 110.331 171.508 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.414 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 19.5 p -88.1 -30.05 20.15 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.458 1.098 . . . . 0.0 108.368 -176.186 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.4 p-10 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.588 1.18 . . . . 0.0 109.294 -177.195 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 66.4 mtt . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.458 0.171 . . . . 0.0 110.967 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 87.4 mt -85.13 -177.51 6.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.605 1.191 . . . . 0.0 109.284 -176.027 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.402 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 49.1 pttt -131.15 133.92 46.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 176.173 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.625 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 64.6 m -124.29 167.27 14.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 108.174 174.296 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.2 m-20 -95.42 140.72 29.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.232 -170.504 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.9 mttt -72.59 179.97 3.31 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.449 1.093 . . . . 0.0 109.26 174.624 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 51.9 tp -55.7 -36.65 67.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.599 1.187 . . . . 0.0 109.195 161.875 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.473 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 95.5 t -76.51 116.63 58.19 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.426 1.079 . . . . 0.0 109.33 172.092 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.473 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 50.5 Cg_exo -65.81 -18.36 57.83 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.584 1.834 . . . . 0.0 110.971 -170.103 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.415 ' H ' HG12 ' A' ' 7' ' ' VAL . 41.9 pt -109.56 24.82 3.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 -171.207 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -148.03 140.03 24.08 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.458 1.099 . . . . 0.0 109.322 176.16 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -122.79 157.46 32.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.452 1.095 . . . . 0.0 111.006 -177.844 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.4 mttt -111.87 148.89 32.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.427 1.079 . . . . 0.0 109.255 173.947 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 84.9 m -79.4 129.87 34.88 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.601 1.188 . . . . 0.0 110.374 171.874 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.466 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 97.6 m -71.16 145.5 91.21 Favored Pre-proline 0 C--N 1.323 -0.571 0 O-C-N 124.544 1.153 . . . . 0.0 108.329 -173.207 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.421 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 93.1 Cg_endo -71.04 155.14 62.17 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.469 1.773 . . . . 0.0 110.991 172.167 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -58.26 136.28 57.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.411 1.069 . . . . 0.0 110.26 178.649 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.15 -20.65 49.68 Favored Glycine 0 CA--C 1.529 0.917 0 O-C-N 124.399 1.062 . . . . 0.0 111.049 176.705 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.468 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 10.7 mptt -89.96 153.7 20.4 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.467 0.745 . . . . 0.0 109.282 177.156 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.7 t30 -152.02 -28.42 0.17 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.318 -167.41 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 26.8 mt -95.48 157.85 15.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 179.34 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.421 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 74.0 m -108.87 138.92 44.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.135 . . . . 0.0 108.333 166.743 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.2 p90 -123.32 150.26 43.83 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.421 1.076 . . . . 0.0 111.026 -177.178 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -133.01 141.95 48.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.577 1.173 . . . . 0.0 109.353 169.252 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 73.9 mtm -113.1 138.1 50.44 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.568 1.168 . . . . 0.0 111.013 -177.522 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.413 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 79.3 m-85 -112.98 165.46 12.33 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.6 1.187 . . . . 0.0 110.926 175.435 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.426 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.8 mtt -118.01 142.95 46.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.582 1.176 . . . . 0.0 110.908 165.629 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.6 mmm -48.34 -27.14 2.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 0.0 111.01 -173.623 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -60.39 -76.09 0.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.073 170.425 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.7 t0 -93.81 86.13 5.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.322 -175.109 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.474 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.58 -19.94 51.65 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.436 1.085 . . . . 0.0 109.275 175.356 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.5 m -72.25 -45.04 61.84 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.59 1.182 . . . . 0.0 110.471 -172.05 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.4 mm -125.46 126.79 25.03 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.454 1.096 . . . . 0.0 109.289 -175.514 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 58.3 Cg_endo -69.44 155.03 68.14 Favored 'Trans proline' 0 C--N 1.359 1.112 0 O-C-N 124.443 1.76 . . . . 0.0 110.942 178.729 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 29.5 m -114.0 -19.39 6.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.555 1.159 . . . . 0.0 109.261 -163.077 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 40.3 mtpt -148.11 142.88 26.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 109.38 175.287 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -145.04 144.0 30.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.425 1.078 . . . . 0.0 110.269 -178.561 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -171.47 -163.29 25.19 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.545 1.153 . . . . 0.0 110.942 -177.347 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.625 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 72.0 m -101.39 155.06 18.28 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.209 -1.034 . . . . 0.0 108.209 179.442 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.468 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.8 tt -159.95 158.2 2.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 174.338 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 19.9 p-10 -90.04 -53.6 4.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.617 1.198 . . . . 0.0 109.348 -179.409 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 63.6 t -115.73 123.27 70.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.373 -175.798 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.2 t -70.74 118.76 67.96 Favored Pre-proline 0 C--N 1.324 -0.538 0 O-C-N 124.484 1.115 . . . . 0.0 108.304 -177.306 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.468 ' HD3' HD13 ' A' ' 39' ' ' ILE . 69.3 Cg_endo -73.21 144.91 38.04 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.509 1.794 . . . . 0.0 110.976 178.179 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.06 160.56 28.62 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.564 1.165 . . . . 0.0 109.354 -179.542 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.5 m-20 -74.37 145.4 43.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.37 1.044 . . . . 0.0 109.231 -173.041 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.7 p -110.91 176.62 4.95 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.455 1.097 . . . . 0.0 110.016 177.155 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.69 -30.06 59.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 0.0 109.258 -177.383 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.3 mt -92.41 -47.81 6.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.292 -171.454 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.0 m -124.98 146.76 30.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.152 . . . . 0.0 109.291 -176.483 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.413 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.9 tttt -106.8 145.23 32.35 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.122 . . . . 0.0 109.314 178.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.6 m-85 -116.61 127.32 54.37 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 1.153 . . . . 0.0 110.976 -178.273 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 59.0 t -124.54 130.02 73.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.153 172.936 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.421 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 29.2 m -120.51 154.33 35.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.444 1.09 . . . . 0.0 108.277 178.524 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.3 p -151.87 143.8 23.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.41 1.069 . . . . 0.0 108.314 175.7 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 51.1 p-10 -100.81 33.44 2.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -158.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.411 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 70.3 p -135.91 172.57 12.81 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.379 1.049 . . . . 0.0 110.412 176.624 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.402 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 53.1 m-20 -81.65 139.94 34.68 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.571 1.17 . . . . 0.0 109.287 -172.084 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 73.9 mtp180 51.24 34.95 12.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 110.283 172.426 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.411 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 21.5 p -87.08 -30.01 21.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.59 1.181 . . . . 0.0 108.25 -177.518 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.6 p-10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 -176.658 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 64.7 mtt . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.415 0.15 . . . . 0.0 111.083 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.478 HD12 ' HA ' ' A' ' 19' ' ' ASN . 76.6 mt -82.95 -178.08 6.99 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 109.395 -176.025 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 48.2 pttt -131.1 134.9 47.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 178.636 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.574 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 73.0 m -124.96 167.01 15.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 108.265 174.802 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 91.8 m-20 -95.82 142.57 27.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 109.331 -170.02 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 58.4 mtpt -79.96 179.16 7.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.571 1.169 . . . . 0.0 109.351 173.561 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.437 HD13 ' O ' ' A' ' 34' ' ' VAL . 57.9 tp -52.98 -38.27 62.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.549 1.156 . . . . 0.0 109.278 169.457 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 85.7 t -79.61 121.03 82.1 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.274 171.078 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 54.7 Cg_endo -80.2 -4.86 13.4 Favored 'Trans proline' 0 C--N 1.361 1.226 0 O-C-N 124.497 1.788 . . . . 0.0 111.018 -166.345 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.1 pt -110.65 21.56 5.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.578 1.174 . . . . 0.0 109.314 179.219 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.09 135.89 26.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.417 1.073 . . . . 0.0 109.29 176.794 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -122.93 157.45 32.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.569 1.168 . . . . 0.0 110.983 -178.466 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.5 mttt -114.27 149.01 36.55 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.495 1.122 . . . . 0.0 109.306 172.727 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.6 m -78.07 131.33 37.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.482 1.114 . . . . 0.0 110.385 172.844 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.459 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 95.8 m -70.78 146.16 93.02 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 108.294 -173.093 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.442 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 97.4 Cg_endo -71.09 158.1 55.96 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.463 1.77 . . . . 0.0 110.982 172.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.1 tt0 -57.56 134.09 55.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.45 1.094 . . . . 0.0 110.25 -179.5 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.02 -20.28 51.45 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.442 1.089 . . . . 0.0 111.091 175.532 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.521 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 10.6 mptt -90.17 152.17 21.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 0.797 . . . . 0.0 109.373 177.949 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . 0.478 ' HA ' HD12 ' A' ' 1' ' ' LEU . 19.5 t-20 -153.94 -28.12 0.13 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.394 -167.951 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.402 ' H ' ' H ' ' A' ' 19' ' ' ASN . 26.7 mt -92.68 154.89 18.07 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.527 1.142 . . . . 0.0 109.234 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.511 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 74.6 m -111.01 125.64 53.96 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.441 1.088 . . . . 0.0 108.318 173.331 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 10.6 p90 -111.9 149.59 31.65 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.469 1.106 . . . . 0.0 110.94 -175.682 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 18.1 ptpt -133.91 141.02 47.17 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.098 . . . . 0.0 109.252 169.405 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.8 mtm -110.59 137.62 48.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 111.068 -176.88 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.442 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 66.7 m-85 -113.49 169.83 8.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.622 1.201 . . . . 0.0 110.992 174.016 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.0 mtt -114.61 143.47 44.96 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.468 1.105 . . . . 0.0 110.951 163.127 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . 0.401 ' HA ' HD11 ' A' ' 30' ' ' LEU . 91.4 mmm -48.17 -30.65 4.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 111.032 -172.628 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.5 t -64.14 -65.96 0.61 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 110.034 173.397 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.5 t0 -94.94 81.71 3.76 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.522 1.139 . . . . 0.0 109.234 -174.902 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.458 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -79.07 -16.59 56.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.437 1.085 . . . . 0.0 109.261 175.151 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 91.2 m -74.11 -45.07 51.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.388 -172.947 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 36.6 mm -126.54 125.2 24.44 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.313 -174.463 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 66.0 Cg_endo -70.88 157.87 57.03 Favored 'Trans proline' 0 C--N 1.359 1.1 0 O-C-N 124.515 1.797 . . . . 0.0 110.945 178.019 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.437 ' O ' HD13 ' A' ' 6' ' ' LEU . 25.0 m -113.93 -22.74 4.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.556 1.16 . . . . 0.0 109.246 -164.941 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 39.5 mtpt -148.16 145.91 28.52 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.425 1.078 . . . . 0.0 109.351 177.658 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.61 147.2 32.83 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.509 1.131 . . . . 0.0 110.327 -179.589 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.79 -164.56 29.12 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.59 1.181 . . . . 0.0 110.957 -178.448 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.574 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 80.3 m -100.48 155.19 17.97 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.266 -1.013 . . . . 0.0 108.266 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.502 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.0 tt -159.94 160.61 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.403 1.064 . . . . 0.0 109.367 170.478 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.5 p-10 -90.11 -51.67 5.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.1 . . . . 0.0 109.309 -177.943 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.5 t -115.26 125.24 72.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 109.251 -177.536 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.3 t -70.19 119.39 71.64 Favored Pre-proline 0 C--N 1.324 -0.542 0 O-C-N 124.528 1.142 . . . . 0.0 108.292 -176.494 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.502 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.1 Cg_endo -73.02 142.91 35.37 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.462 1.769 . . . . 0.0 110.964 -179.925 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.16 159.98 31.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.406 1.066 . . . . 0.0 109.288 179.899 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 97.3 m-20 -72.58 147.74 45.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.604 1.19 . . . . 0.0 109.192 -173.403 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.3 p -112.61 177.06 4.76 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.389 1.056 . . . . 0.0 110.033 178.142 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.5 mt -77.34 -24.33 50.76 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.401 1.063 . . . . 0.0 109.265 -176.329 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.8 mt -98.08 -49.23 4.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.283 -172.936 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.5 m -124.7 146.93 29.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.097 . . . . 0.0 109.298 -174.693 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.442 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -104.3 145.14 30.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.105 . . . . 0.0 109.278 179.068 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.4 m-85 -116.81 127.43 54.31 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.538 1.149 . . . . 0.0 111.08 -178.25 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.8 t -125.34 132.33 71.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 109.293 173.738 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 18.8 m -121.48 153.52 37.81 Favored 'General case' 0 C--N 1.323 -0.57 0 O-C-N 124.532 1.145 . . . . 0.0 108.371 177.59 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.8 p -148.56 143.68 26.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 108.257 172.654 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 51.2 p-10 -100.51 32.02 3.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -158.47 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 71.1 p -134.59 172.33 13.08 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.468 1.105 . . . . 0.0 110.41 175.687 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 54.8 m-20 -79.21 136.33 37.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.421 1.076 . . . . 0.0 109.298 -171.209 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.5 mtp180 52.25 33.99 13.73 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.58 1.175 . . . . 0.0 110.363 171.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.511 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 29.7 p -87.66 -27.14 22.64 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.459 1.1 . . . . 0.0 108.294 -178.088 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.8 p-10 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.353 -179.492 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 66.1 mtt . . . . . 0 N--CA 1.452 -0.353 0 CA-C-O 120.459 0.171 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.411 HD12 ' HA ' ' A' ' 19' ' ' ASN . 87.1 mt -85.21 -177.9 6.63 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.476 1.11 . . . . 0.0 109.243 -175.673 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.419 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 47.7 pttt -130.32 134.24 47.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.372 1.045 . . . . 0.0 109.302 176.487 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.666 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 65.2 m -125.31 166.74 15.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 108.328 174.3 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 90.3 m-20 -95.01 142.49 27.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.347 -170.255 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 58.4 mtpt -79.82 178.74 7.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.242 173.487 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 53.8 tp -53.11 -39.54 63.49 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.662 1.226 . . . . 0.0 109.32 169.098 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 87.0 t -77.17 120.21 80.68 Favored Pre-proline 0 C--N 1.326 -0.421 0 O-C-N 124.478 1.111 . . . . 0.0 109.364 170.374 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.4 Cg_endo -80.11 -3.66 12.8 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.546 1.814 . . . . 0.0 110.978 -166.44 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -112.2 20.6 6.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.5 1.125 . . . . 0.0 109.213 179.897 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.41 132.91 22.08 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.504 1.128 . . . . 0.0 109.35 177.22 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.8 p90 -119.12 159.03 24.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.356 1.035 . . . . 0.0 111.069 -179.202 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 97.1 mttt -115.92 150.13 37.61 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.443 1.089 . . . . 0.0 109.259 172.302 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.1 m -78.39 129.94 35.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 110.445 171.867 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.43 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 82.7 m -71.05 149.08 94.66 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.56 1.162 . . . . 0.0 108.357 -173.47 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.469 ' HD2' ' HB2' ' A' ' 38' ' ' CYS . 92.1 Cg_endo -71.82 157.9 54.18 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.531 1.806 . . . . 0.0 110.989 173.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.0 tt0 -57.96 135.46 56.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.408 1.067 . . . . 0.0 110.4 -179.847 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.79 -18.68 56.85 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.575 1.172 . . . . 0.0 111.061 174.766 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.733 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -90.62 153.4 20.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 0.788 . . . . 0.0 109.437 177.888 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . 0.411 ' HA ' HD12 ' A' ' 1' ' ' LEU . 40.7 t30 -151.19 -30.05 0.18 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -165.524 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 26.3 mt -94.94 158.5 15.45 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.098 . . . . 0.0 109.332 179.356 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.457 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 82.3 m -109.42 139.69 44.07 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 108.287 167.39 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 15.3 p90 -123.29 150.55 43.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.558 1.161 . . . . 0.0 111.033 -177.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.5 ptpt -133.24 141.4 48.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.135 . . . . 0.0 109.281 169.204 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 73.9 mtm -112.24 139.02 48.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.15 . . . . 0.0 111.041 -176.536 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.41 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 74.9 m-85 -114.81 166.92 11.24 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 111.012 175.795 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.416 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.7 mtt -118.15 143.14 46.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.577 1.173 . . . . 0.0 110.974 165.149 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.8 mmm -46.83 -30.17 2.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 110.848 -173.761 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -60.07 -75.99 0.05 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.447 1.092 . . . . 0.0 110.026 171.762 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.4 t0 -91.98 85.08 5.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.209 -175.001 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.475 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.3 -20.33 51.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.389 1.055 . . . . 0.0 109.235 174.81 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 96.4 m -71.82 -44.96 63.02 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 110.371 -172.411 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.9 mm -125.89 126.32 24.85 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.574 1.171 . . . . 0.0 109.265 -175.556 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 58.5 Cg_endo -69.12 157.16 62.69 Favored 'Trans proline' 0 C--N 1.361 1.236 0 O-C-N 124.376 1.724 . . . . 0.0 110.919 178.601 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.6 m -113.32 -20.49 6.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.496 1.123 . . . . 0.0 109.24 -164.01 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 39.0 mtpt -149.51 146.35 27.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.339 176.474 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.96 146.75 32.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.391 1.057 . . . . 0.0 110.352 -179.802 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.43 -163.81 26.89 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.385 1.053 . . . . 0.0 110.987 -177.121 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.666 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 28.7 m -103.33 155.13 18.69 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 108.233 -1.025 . . . . 0.0 108.233 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.491 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.6 tt -160.73 161.2 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.232 171.515 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . 0.428 ' HB3' ' HE3' ' A' ' 18' ' ' LYS . 21.5 p-10 -89.96 -52.36 5.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.454 1.096 . . . . 0.0 109.33 179.747 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 67.5 t -114.94 124.44 71.6 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.557 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 -175.158 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 46.5 t -70.55 119.5 72.93 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.379 1.05 . . . . 0.0 108.363 -176.25 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.491 ' HD3' HD13 ' A' ' 39' ' ' ILE . 57.9 Cg_endo -71.93 142.69 39.35 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.488 1.783 . . . . 0.0 110.911 179.628 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.89 158.41 34.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 -179.538 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.5 m-20 -73.67 144.0 46.01 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.154 . . . . 0.0 109.227 -172.928 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.9 p -110.28 176.79 4.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.419 1.074 . . . . 0.0 109.949 177.614 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.51 -29.35 59.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 109.308 -176.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.3 mt -93.88 -47.97 6.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.149 . . . . 0.0 109.386 -171.554 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.9 m -124.91 146.87 29.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.415 0 O-C-N 124.431 1.082 . . . . 0.0 109.23 -175.832 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.41 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -107.78 145.29 33.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.581 1.176 . . . . 0.0 109.327 178.736 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.8 m-85 -118.19 127.87 54.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 111.055 -178.92 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.5 t -124.44 130.84 73.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 109.356 174.017 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.444 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 21.1 m -120.01 154.0 35.2 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.514 1.134 . . . . 0.0 108.349 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.0 p -150.4 143.87 25.09 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.518 1.136 . . . . 0.0 108.414 173.924 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 51.3 p-10 -101.03 32.67 3.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.3 -158.58 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 74.2 p -134.99 172.2 13.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.095 . . . . 0.0 110.459 175.266 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.419 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 52.7 m-20 -79.07 137.14 37.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.457 1.098 . . . . 0.0 109.311 -171.543 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 79.3 mtp180 51.89 33.72 12.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.435 1.084 . . . . 0.0 110.22 172.284 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.457 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 29.8 p -87.36 -27.23 22.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.12 . . . . 0.0 108.272 -177.67 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.1 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -179.368 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 98.1 mmm . . . . . 0 N--CA 1.452 -0.344 0 CA-C-O 120.43 0.157 . . . . 0.0 111.061 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 1.9 mp -79.75 -177.34 5.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 173.625 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.401 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 0.2 OUTLIER -129.0 121.62 28.33 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.466 1.104 . . . . 0.0 109.331 172.518 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.64 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 58.2 m -115.05 164.92 13.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 108.222 -178.734 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 89.9 m-20 -96.51 139.96 31.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 -169.334 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.7 mttt -70.93 179.43 2.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.575 1.172 . . . . 0.0 109.253 172.47 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 44.3 tp -51.73 -40.0 59.42 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 174.692 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.496 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 33.8 t -99.74 125.19 41.38 Favored Pre-proline 0 C--N 1.327 -0.402 0 O-C-N 124.429 1.08 . . . . 0.0 109.273 174.896 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.496 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 83.0 Cg_exo -64.18 -13.88 40.47 Favored 'Trans proline' 0 C--N 1.359 1.086 0 O-C-N 124.52 1.8 . . . . 0.0 110.928 -165.3 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.452 HG12 HG12 ' A' ' 7' ' ' VAL . 19.9 pt -81.12 -3.04 6.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.567 1.167 . . . . 0.0 109.28 -165.47 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -141.56 139.6 33.22 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.402 1.064 . . . . 0.0 109.272 -179.312 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.1 p90 -117.03 159.94 21.75 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.438 1.086 . . . . 0.0 111.084 -179.75 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.4 mttt -112.77 145.35 40.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.687 1.242 . . . . 0.0 109.257 172.628 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.1 m -79.72 130.71 35.58 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.454 1.096 . . . . 0.0 110.288 174.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.423 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 84.1 m -70.81 144.57 90.91 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 108.264 -174.221 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.428 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 94.9 Cg_endo -73.73 155.08 49.31 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.568 1.825 . . . . 0.0 110.878 176.911 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.07 132.16 52.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 110.288 178.178 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.11 -20.72 49.68 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.543 1.152 . . . . 0.0 110.987 178.748 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.438 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 2.4 mptp? -95.48 149.88 20.92 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.527 0.78 . . . . 0.0 109.314 176.1 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 19.5 t-20 -135.91 -46.98 0.66 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.336 -171.606 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 57.6 mt -87.04 158.42 19.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.564 1.165 . . . . 0.0 109.343 -164.506 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 71.3 m -107.18 131.41 54.18 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.474 1.109 . . . . 0.0 108.351 173.547 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.426 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.3 p90 -121.92 151.94 40.19 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.537 1.148 . . . . 0.0 110.965 -176.621 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.9 ptpt -133.09 145.42 50.72 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.547 1.155 . . . . 0.0 109.361 170.187 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.4 mtm -115.63 137.2 52.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 0.0 110.934 -177.293 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.419 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 80.3 m-85 -112.68 167.46 10.46 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.574 1.171 . . . . 0.0 110.956 175.272 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.423 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.7 mtt -117.03 142.98 46.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 0.0 111.077 164.573 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.3 mmm -48.26 -27.49 2.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.564 1.165 . . . . 0.0 111.048 -173.826 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -61.09 -76.18 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 109.969 170.461 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.5 t0 -92.31 85.6 5.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.214 -174.769 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.471 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.39 -19.96 52.22 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.564 1.165 . . . . 0.0 109.267 175.548 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.2 m -72.39 -44.96 61.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 110.354 -172.339 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.1 mm -125.42 126.42 25.06 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.455 1.097 . . . . 0.0 109.198 -174.935 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.9 Cg_endo -70.29 157.32 59.74 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.466 1.772 . . . . 0.0 110.992 178.461 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 28.7 m -114.32 -21.33 5.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.539 1.149 . . . . 0.0 109.251 -165.73 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 41.0 mtpt -145.55 142.52 29.24 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.49 1.119 . . . . 0.0 109.371 178.425 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -142.91 148.03 36.25 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.357 1.035 . . . . 0.0 110.303 177.148 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -174.58 -163.44 27.84 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.464 1.103 . . . . 0.0 110.898 -178.191 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.64 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 63.0 m -103.78 154.51 19.5 Favored 'General case' 0 C--N 1.324 -0.516 0 N-CA-C 108.29 -1.004 . . . . 0.0 108.29 -179.577 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.483 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.7 tt -160.06 161.08 1.56 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 171.389 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.2 p-10 -89.41 -51.45 5.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.553 1.158 . . . . 0.0 109.302 -177.805 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.2 t -115.26 126.58 72.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.525 1.14 . . . . 0.0 109.311 -177.41 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 44.3 t -70.24 119.39 71.71 Favored Pre-proline 0 C--N 1.323 -0.555 0 O-C-N 124.688 1.242 . . . . 0.0 108.304 -176.448 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.483 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.3 Cg_endo -72.14 142.13 37.44 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.439 1.757 . . . . 0.0 110.987 179.449 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.42 160.39 31.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.307 -179.919 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.1 m-20 -73.42 144.41 46.36 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.447 1.092 . . . . 0.0 109.363 -173.701 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 85.7 p -111.27 176.84 4.86 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.551 1.157 . . . . 0.0 109.931 177.913 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.55 -28.04 56.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.42 1.075 . . . . 0.0 109.253 -176.591 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.7 mt -94.81 -47.75 6.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.245 -171.822 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.1 m -125.18 147.25 29.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 0.0 109.299 -176.068 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.419 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -105.63 145.19 31.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 0.0 109.249 178.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.414 ' CD2' ' HG2' ' A' ' 43' ' ' PRO . 98.5 m-85 -116.95 128.16 54.93 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.568 1.168 . . . . 0.0 110.925 -177.871 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . 0.426 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.8 t -124.86 133.0 70.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.415 0 O-C-N 124.513 1.133 . . . . 0.0 109.354 172.632 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 19.5 m -122.62 158.51 29.83 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.557 1.161 . . . . 0.0 108.323 177.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.7 p -156.27 147.41 22.27 Favored 'General case' 0 C--N 1.323 -0.568 0 O-C-N 124.608 1.193 . . . . 0.0 108.283 175.064 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 48.6 p-10 -104.24 33.94 3.28 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.441 1.088 . . . . 0.0 109.236 -161.71 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 74.2 p -135.12 171.63 14.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.405 1.066 . . . . 0.0 110.321 175.376 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.401 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 63.2 m-20 -82.29 138.29 34.61 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.139 . . . . 0.0 109.257 -171.744 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.4 mtp180 53.48 35.02 19.61 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.421 1.076 . . . . 0.0 110.408 172.426 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 15.4 p -87.46 -30.17 20.86 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.454 1.096 . . . . 0.0 108.328 -177.723 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 50.7 p-10 . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.325 1.016 . . . . 0.0 109.346 -178.008 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 65.2 mtt . . . . . 0 N--CA 1.452 -0.355 0 CA-C-O 120.559 0.219 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.456 HD12 ' HA ' ' A' ' 19' ' ' ASN . 82.0 mt -84.89 -177.6 6.62 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.536 1.147 . . . . 0.0 109.29 -175.704 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 49.1 pttt -131.51 134.02 45.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.235 179.808 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.629 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 59.8 m -124.37 166.66 15.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 108.352 172.62 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 90.9 m-20 -95.74 140.81 30.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -169.563 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 99.3 mttt -71.95 179.25 3.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.347 172.665 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 37.6 tp -51.95 -40.01 60.14 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.504 1.127 . . . . 0.0 109.272 175.37 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.452 HG12 HG12 ' A' ' 9' ' ' ILE . 32.6 t -100.43 126.28 36.45 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 109.248 175.35 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.437 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 75.5 Cg_exo -64.8 -12.68 35.27 Favored 'Trans proline' 0 C--N 1.361 1.23 0 O-C-N 124.44 1.758 . . . . 0.0 110.996 -165.652 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.452 HG12 HG12 ' A' ' 7' ' ' VAL . 20.3 pt -81.83 -2.46 6.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.223 -166.441 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -143.24 139.91 30.44 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.452 1.095 . . . . 0.0 109.26 -178.882 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.5 p90 -118.5 159.88 22.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.59 1.181 . . . . 0.0 110.954 -179.575 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -111.26 146.71 36.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 109.225 173.554 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 84.8 m -79.59 129.88 34.87 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.472 1.107 . . . . 0.0 110.326 172.925 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.423 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 95.0 m -71.01 145.47 91.57 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.451 1.094 . . . . 0.0 108.368 -174.173 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.419 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 83.1 Cg_endo -72.99 155.8 52.61 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.391 1.732 . . . . 0.0 110.982 173.513 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.68 134.35 56.12 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.463 1.102 . . . . 0.0 110.196 178.808 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.54 -20.01 52.41 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.403 1.064 . . . . 0.0 111.079 177.333 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.496 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 1.7 mptp? -94.5 152.41 18.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 0.789 . . . . 0.0 109.25 177.135 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . 0.456 ' HA ' HD12 ' A' ' 1' ' ' LEU . 19.0 t-20 -153.52 -27.8 0.14 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 109.266 -165.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 26.9 mt -93.22 155.05 17.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 109.362 -179.643 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 71.4 m -109.89 134.01 52.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.381 1.051 . . . . 0.0 108.314 170.27 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.409 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 19.2 p90 -121.06 151.86 39.32 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.349 1.031 . . . . 0.0 110.974 -176.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.2 ptpt -132.63 147.0 52.33 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.51 1.131 . . . . 0.0 109.284 170.282 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 79.4 mtp -113.83 138.22 50.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 111.005 -176.266 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.416 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 93.4 m-85 -115.98 166.37 12.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.392 1.058 . . . . 0.0 111.011 174.688 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.405 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -116.99 142.5 46.87 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.136 . . . . 0.0 111.028 165.126 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -47.34 -30.29 3.1 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.479 1.112 . . . . 0.0 111.055 -173.301 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -64.95 -66.97 0.47 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.548 1.155 . . . . 0.0 110.052 173.424 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.7 t0 -95.26 83.5 3.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.153 . . . . 0.0 109.309 -175.319 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.487 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.86 -19.19 52.6 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.496 1.122 . . . . 0.0 109.291 175.274 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.1 m -73.11 -45.51 56.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.411 -171.793 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.2 mm -125.47 125.15 25.1 Favored Pre-proline 0 C--N 1.323 -0.547 0 O-C-N 124.601 1.188 . . . . 0.0 109.317 -174.542 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.5 Cg_endo -71.89 158.45 52.78 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.445 1.761 . . . . 0.0 110.96 178.529 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 33.1 m -116.45 -20.05 5.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 -164.673 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 42.8 mtpt -144.96 142.95 30.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 178.567 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.22 146.95 33.0 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.382 1.052 . . . . 0.0 110.349 177.437 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -174.48 -164.71 29.82 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.553 1.158 . . . . 0.0 111.001 -179.401 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.629 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 72.5 m -101.46 154.46 18.8 Favored 'General case' 0 C--N 1.323 -0.571 0 N-CA-C 108.269 -1.012 . . . . 0.0 108.269 179.208 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.492 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -160.05 160.89 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.124 . . . . 0.0 109.325 170.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.8 p-10 -90.11 -51.48 5.44 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.421 1.076 . . . . 0.0 109.22 -178.801 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.2 t -115.19 126.0 72.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.523 1.139 . . . . 0.0 109.359 -176.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 45.4 t -70.19 121.23 82.46 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.472 1.107 . . . . 0.0 108.316 -176.041 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.492 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.7 Cg_endo -72.95 142.02 34.17 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.546 1.814 . . . . 0.0 111.0 -179.356 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.51 157.34 36.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 109.348 -179.388 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.2 m-20 -73.75 143.77 45.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.258 -173.221 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.3 p -109.63 176.76 4.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.942 178.822 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.05 -26.44 56.56 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 -176.582 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.9 mt -95.82 -48.86 5.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 109.347 -172.42 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.6 m -124.58 146.85 29.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 109.254 -175.152 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.416 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -106.23 145.47 31.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 178.466 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 99.1 m-85 -116.86 128.08 54.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 0.0 111.016 -178.162 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . 0.409 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 59.4 t -124.4 130.52 73.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.342 1.026 . . . . 0.0 109.272 173.763 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 20.4 m -120.25 156.8 30.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 108.328 178.84 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.2 p -153.99 146.08 23.68 Favored 'General case' 0 C--N 1.327 -0.395 0 O-C-N 124.501 1.126 . . . . 0.0 108.294 175.509 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.4 p-10 -102.46 33.11 3.27 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.457 1.098 . . . . 0.0 109.248 -158.5 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.419 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 66.4 p -136.23 172.39 13.08 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.627 1.204 . . . . 0.0 110.4 176.112 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 53.0 m-20 -81.19 140.0 35.21 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.388 1.055 . . . . 0.0 109.306 -172.199 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 76.3 mtp180 51.68 34.83 13.58 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 172.622 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.419 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 24.4 p -87.52 -30.08 20.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 108.416 -177.071 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.2 p-10 . . . . . 0 C--N 1.326 -0.425 0 O-C-N 124.537 1.148 . . . . 0.0 109.273 -177.78 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 96.2 mtp . . . . . 0 N--CA 1.452 -0.366 0 CA-C-O 120.478 0.18 . . . . 0.0 111.015 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.505 HD12 ' HA ' ' A' ' 19' ' ' ASN . 70.3 mt -70.01 -179.72 2.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.125 . . . . 0.0 109.288 -163.721 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 52.9 pttt -128.56 129.92 46.65 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 179.909 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.572 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 70.1 m -123.02 166.11 15.65 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.436 1.085 . . . . 0.0 108.336 173.366 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.3 m-20 -98.4 142.54 29.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 -173.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 31.0 mmmt -90.15 -178.48 5.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.257 176.172 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 49.3 tp -49.75 -40.66 41.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.584 1.178 . . . . 0.0 109.278 178.1 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 84.6 t -74.29 119.38 76.16 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 0.0 109.19 172.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.6 Cg_endo -79.48 -3.87 13.25 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.544 1.812 . . . . 0.0 111.064 -167.062 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -113.36 21.37 6.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.44 1.087 . . . . 0.0 109.397 179.83 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -142.07 129.43 21.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.155 . . . . 0.0 109.224 179.136 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -117.61 154.23 31.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 110.952 173.231 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 93.5 mttt -122.85 153.4 39.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.532 1.145 . . . . 0.0 109.269 175.473 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 65.1 m -75.61 135.79 40.5 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.127 . . . . 0.0 110.411 -178.661 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.479 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 91.9 m -71.01 145.86 92.08 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.404 1.065 . . . . 0.0 108.235 -176.89 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.432 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 95.6 Cg_endo -70.35 157.05 60.41 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.484 1.781 . . . . 0.0 111.011 173.248 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.1 tt0 -57.61 132.28 52.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.275 -178.245 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.25 -19.06 56.26 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.407 1.067 . . . . 0.0 110.919 175.612 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.522 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 11.0 mptt -90.32 152.99 20.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.456 0.739 . . . . 0.0 109.276 176.554 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . 0.505 ' HA ' HD12 ' A' ' 1' ' ' LEU . 18.9 t-20 -152.34 -31.12 0.15 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.469 1.106 . . . . 0.0 109.276 -167.618 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 31.6 mt -91.46 154.64 19.0 Favored 'General case' 0 C--N 1.327 -0.394 0 O-C-N 124.384 1.053 . . . . 0.0 109.334 -177.374 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.427 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 78.2 m -109.52 132.19 54.37 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.426 1.079 . . . . 0.0 108.409 172.442 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.454 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 14.9 p90 -121.8 151.79 40.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.42 1.075 . . . . 0.0 111.045 -176.816 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.8 ptpt -133.61 147.29 51.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 109.189 171.226 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 85.0 mtp -111.64 138.68 47.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.586 1.179 . . . . 0.0 110.898 -175.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.403 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 90.9 m-85 -115.44 166.62 11.69 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.529 1.143 . . . . 0.0 111.073 174.696 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.1 mtt -117.53 141.54 48.24 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.483 1.115 . . . . 0.0 110.988 164.008 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.9 mmm -47.67 -31.71 4.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 110.969 -172.035 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -65.18 -67.55 0.43 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.516 1.135 . . . . 0.0 110.062 173.259 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 60.8 t0 -92.21 82.07 5.0 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 -174.559 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.5 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.69 -18.55 54.18 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.49 1.119 . . . . 0.0 109.243 175.382 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 92.3 m -72.82 -45.76 56.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.39 -172.159 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.0 mm -125.54 124.93 25.05 Favored Pre-proline 0 C--N 1.326 -0.415 0 O-C-N 124.386 1.053 . . . . 0.0 109.221 -174.516 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 70.6 Cg_endo -72.46 159.37 49.33 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.496 1.787 . . . . 0.0 110.971 178.764 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 28.0 m -115.03 -21.31 5.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.583 1.177 . . . . 0.0 109.253 -162.814 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.3 mtpt -147.96 145.95 28.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.403 1.064 . . . . 0.0 109.294 176.143 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -143.64 145.25 32.33 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.551 1.157 . . . . 0.0 110.266 177.767 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.93 -164.12 27.81 Favored Glycine 0 CA--C 1.531 1.077 0 O-C-N 124.477 1.111 . . . . 0.0 110.991 -177.315 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.572 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.7 m -103.68 155.16 18.79 Favored 'General case' 0 C--N 1.324 -0.519 0 N-CA-C 108.307 -0.998 . . . . 0.0 108.307 -179.712 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.492 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.7 tt -159.76 161.56 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 168.364 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.9 p-10 -89.71 -48.88 6.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.341 1.026 . . . . 0.0 109.319 -179.407 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.8 t -114.82 127.28 72.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 109.267 -178.616 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.7 t -69.89 122.69 86.8 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.56 1.162 . . . . 0.0 108.309 -176.014 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.492 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.3 Cg_endo -72.35 140.89 34.38 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.508 1.794 . . . . 0.0 110.962 -178.644 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.59 156.71 38.5 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.544 1.153 . . . . 0.0 109.293 -179.205 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.5 m-20 -73.65 143.4 46.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.426 1.079 . . . . 0.0 109.298 -173.567 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.6 p -109.1 176.84 4.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 110.012 177.336 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.22 -25.64 55.27 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.494 1.121 . . . . 0.0 109.291 -176.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -96.26 -49.28 5.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.595 1.184 . . . . 0.0 109.296 -172.193 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.0 m -124.25 146.0 30.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.135 . . . . 0.0 109.334 -175.324 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.403 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -104.85 145.67 30.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 178.613 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.6 m-85 -116.96 127.46 54.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.118 . . . . 0.0 110.946 -177.925 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . 0.454 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 61.6 t -123.47 131.94 72.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 109.287 174.303 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.41 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 20.6 m -121.79 159.54 26.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 108.283 178.402 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.5 p -156.61 148.41 22.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.566 1.167 . . . . 0.0 108.265 174.625 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.4 p-10 -103.95 33.7 3.33 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 -158.747 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.405 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 61.1 p -136.37 171.42 14.51 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.467 1.104 . . . . 0.0 110.37 175.014 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 48.7 m-20 -80.14 140.0 36.58 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.539 1.149 . . . . 0.0 109.366 -172.615 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 74.4 mtp180 52.0 35.26 15.63 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.543 1.152 . . . . 0.0 110.307 172.257 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.427 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 24.2 p -87.43 -30.24 20.85 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.463 1.102 . . . . 0.0 108.23 -176.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.9 p-10 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.136 . . . . 0.0 109.341 -179.365 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 96.3 mtp . . . . . 0 N--CA 1.452 -0.36 0 CA-C-O 120.583 0.23 . . . . 0.0 111.014 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.43 HD12 ' O ' ' A' ' 19' ' ' ASN . 22.4 mt -70.3 -178.21 1.64 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.393 1.058 . . . . 0.0 109.268 -169.065 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 58.3 pttt -117.72 128.71 55.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.526 1.141 . . . . 0.0 109.304 173.817 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.634 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 55.7 m -120.57 165.81 14.5 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.498 1.124 . . . . 0.0 108.397 178.425 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.9 m-20 -96.85 143.67 27.54 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.456 1.098 . . . . 0.0 109.3 -172.657 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 59.7 mtpt -77.95 178.01 7.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 109.245 172.359 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.417 HD13 ' O ' ' A' ' 34' ' ' VAL . 54.7 tp -51.16 -37.48 46.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.438 1.086 . . . . 0.0 109.379 167.388 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 92.1 t -78.8 119.25 76.59 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.609 1.193 . . . . 0.0 109.26 171.135 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 49.4 Cg_endo -80.56 -3.99 12.73 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.411 1.743 . . . . 0.0 111.035 -165.495 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.9 pt -112.05 20.57 6.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.413 1.071 . . . . 0.0 109.356 -179.725 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -143.28 132.62 23.34 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.524 1.14 . . . . 0.0 109.285 176.727 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 54.5 p90 -116.41 157.92 24.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.977 -179.697 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 56.9 mtpt -118.18 149.88 40.34 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.483 1.114 . . . . 0.0 109.36 170.75 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.8 m -79.89 132.55 36.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.577 1.173 . . . . 0.0 110.428 171.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.458 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 98.9 m -70.45 148.68 95.51 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 0.0 108.283 -177.677 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.422 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 72.2 Cg_endo -73.6 157.75 48.24 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.373 1.722 . . . . 0.0 111.006 179.339 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -56.87 132.98 54.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.429 1.08 . . . . 0.0 110.263 179.374 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 93.45 -19.12 54.51 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.488 1.117 . . . . 0.0 110.999 179.619 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.422 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 3.2 mptp? -98.03 150.76 21.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 0.769 . . . . 0.0 109.36 176.386 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . 0.43 ' O ' HD12 ' A' ' 1' ' ' LEU . 19.7 t-20 -136.16 -50.49 0.69 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.578 1.174 . . . . 0.0 109.325 -173.651 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 41.6 mt -83.88 157.94 21.8 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.504 1.128 . . . . 0.0 109.263 -159.925 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 77.0 m -107.51 129.52 54.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.439 1.087 . . . . 0.0 108.279 178.066 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.443 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 15.9 p90 -122.15 153.62 38.5 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.542 1.151 . . . . 0.0 111.027 -177.859 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 18.4 ptpt -132.55 149.18 52.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.323 172.19 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 87.9 mtp -113.69 138.56 50.05 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.573 1.171 . . . . 0.0 111.007 -177.164 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.458 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 92.2 m-85 -116.28 168.27 10.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 110.874 173.425 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.412 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -118.36 141.32 48.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.576 1.173 . . . . 0.0 110.985 166.061 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 91.2 mmm -47.8 -31.38 4.86 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.561 1.163 . . . . 0.0 110.98 -171.912 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.1 t -64.5 -67.02 0.47 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.126 . . . . 0.0 109.967 172.102 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.0 t0 -93.57 81.93 4.36 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.557 1.16 . . . . 0.0 109.275 -175.615 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.471 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.21 -18.42 55.47 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 173.318 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.5 m -72.0 -45.02 62.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.433 -171.802 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 36.6 mm -127.3 125.65 24.03 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.119 . . . . 0.0 109.36 -174.782 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 71.2 Cg_endo -70.62 157.6 58.24 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.393 1.733 . . . . 0.0 111.082 177.361 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.417 ' O ' HD13 ' A' ' 6' ' ' LEU . 33.6 m -116.32 -20.87 5.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.222 -164.667 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 34.8 mtpt -144.35 145.67 32.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.552 1.157 . . . . 0.0 109.374 177.82 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -145.19 142.07 29.25 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.518 1.136 . . . . 0.0 110.271 177.639 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -171.37 -164.16 26.57 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.366 1.041 . . . . 0.0 111.014 -175.171 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.634 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 62.4 m -107.45 154.93 20.62 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 108.238 -1.023 . . . . 0.0 108.238 -177.459 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.505 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.2 tt -160.03 163.16 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 167.578 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.2 p-10 -88.15 -49.25 7.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.163 . . . . 0.0 109.313 -178.67 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.3 t -115.86 129.57 72.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 0.0 109.267 -179.773 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 51.0 t -69.22 121.62 82.57 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.088 . . . . 0.0 108.263 -174.465 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.505 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.3 Cg_endo -68.9 138.52 40.83 Favored 'Trans proline' 0 C--N 1.362 1.256 0 O-C-N 124.501 1.79 . . . . 0.0 111.08 -179.931 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.25 157.32 37.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 0.0 109.138 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.9 m-20 -71.95 142.77 49.42 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.511 1.132 . . . . 0.0 109.252 -173.554 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 89.7 p -109.13 174.36 5.9 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.563 1.165 . . . . 0.0 110.034 177.919 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.02 -25.33 58.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.613 1.195 . . . . 0.0 109.27 -175.93 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -97.19 -48.74 5.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.443 1.089 . . . . 0.0 109.273 -172.601 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.2 m -124.6 146.16 30.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 109.203 -175.302 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.458 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.8 tttt -103.7 146.38 28.68 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.581 1.176 . . . . 0.0 109.324 179.155 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.5 m-85 -118.49 126.09 51.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.139 . . . . 0.0 110.993 -178.474 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . 0.443 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 58.4 t -122.52 134.42 65.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.512 1.133 . . . . 0.0 109.251 172.466 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 25.3 m -122.03 161.19 23.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 108.266 178.237 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.2 p -158.19 148.4 20.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.472 1.107 . . . . 0.0 108.312 176.874 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.2 p-10 -105.51 33.79 3.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 0.0 109.266 -159.397 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.405 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 60.4 p -137.69 172.32 13.13 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.614 1.196 . . . . 0.0 110.37 176.062 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 62.8 m-20 -80.88 138.92 36.17 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.407 1.067 . . . . 0.0 109.219 -172.062 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.8 mtp180 52.32 34.7 15.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 110.281 172.564 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.405 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 19.6 p -85.93 -31.53 22.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 108.317 -177.405 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.9 p-10 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.633 1.208 . . . . 0.0 109.24 -178.988 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 96.6 mmm . . . . . 0 N--CA 1.451 -0.385 0 CA-C-O 120.463 0.173 . . . . 0.0 111.053 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.45 HD12 ' HA ' ' A' ' 19' ' ' ASN . 96.7 mt -77.33 -178.06 4.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.322 179.277 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.428 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 51.3 pttt -131.14 134.68 46.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.55 1.156 . . . . 0.0 109.268 -179.68 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.632 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 70.1 m -125.74 166.94 15.88 Favored 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.56 1.163 . . . . 0.0 108.229 174.154 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -96.16 143.65 27.08 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.522 1.139 . . . . 0.0 109.346 -170.315 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 58.5 mtpt -79.95 179.52 7.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.399 1.062 . . . . 0.0 109.364 172.706 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 54.1 tp -53.56 -39.31 64.66 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 169.587 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 86.7 t -76.74 120.35 81.29 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.415 1.072 . . . . 0.0 109.273 170.348 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.9 Cg_endo -80.31 -3.85 12.8 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.415 1.745 . . . . 0.0 111.024 -166.567 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.9 pt -112.04 20.92 6.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 109.349 179.631 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.45 132.3 21.36 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.635 1.21 . . . . 0.0 109.263 177.236 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.7 p90 -118.65 159.14 24.16 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.435 1.085 . . . . 0.0 110.976 -179.11 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.2 mttt -115.63 149.71 37.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.536 1.147 . . . . 0.0 109.305 171.844 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 90.1 m -77.44 133.29 38.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.576 1.172 . . . . 0.0 110.44 173.043 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 86.0 m -70.95 149.82 94.95 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 108.305 -174.746 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.44 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 89.1 Cg_endo -72.86 155.48 53.42 Favored 'Trans proline' 0 C--N 1.362 1.271 0 O-C-N 124.474 1.776 . . . . 0.0 111.063 172.764 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.98 132.7 54.23 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.579 1.174 . . . . 0.0 110.296 179.436 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.67 -20.09 52.0 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.509 1.131 . . . . 0.0 111.081 176.27 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.449 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 12.2 mptt -91.08 149.47 21.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.43 0.723 . . . . 0.0 109.22 177.926 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . 0.45 ' HA ' HD12 ' A' ' 1' ' ' LEU . 19.0 t-20 -136.79 -47.64 0.61 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.599 1.187 . . . . 0.0 109.34 -170.653 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 57.3 mt -85.63 156.65 20.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.212 -167.348 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 77.9 m -108.34 131.61 54.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 108.375 174.84 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.42 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.5 p90 -121.25 150.46 41.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 111.04 -175.631 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.3 ptpt -133.53 141.67 47.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.564 1.165 . . . . 0.0 109.208 171.892 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.3 mtm -111.55 137.85 48.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 111.001 -176.718 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.423 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 76.0 m-85 -113.68 168.49 9.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.556 1.16 . . . . 0.0 110.899 174.77 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.418 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.9 mtt -117.28 142.73 46.7 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.444 1.09 . . . . 0.0 110.935 164.831 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.5 mmm -46.88 -29.55 2.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 111.031 -173.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.3 t -60.93 -75.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.026 171.075 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.0 t0 -91.11 84.99 5.77 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.414 1.071 . . . . 0.0 109.269 -174.755 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.476 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.49 -19.81 52.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.516 1.135 . . . . 0.0 109.244 174.997 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 95.4 m -72.0 -45.09 62.24 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -172.253 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.6 mm -125.41 126.01 25.09 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.594 1.184 . . . . 0.0 109.325 -174.744 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 63.9 Cg_endo -70.71 157.37 58.72 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.573 1.828 . . . . 0.0 111.022 178.454 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.9 m -113.83 -22.25 4.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 -165.265 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.7 mtpt -145.74 144.56 30.41 Favored 'General case' 0 C--N 1.323 -0.573 0 O-C-N 124.461 1.1 . . . . 0.0 109.334 178.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.96 145.41 31.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 0.0 110.342 179.189 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.58 -164.51 28.16 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.444 1.09 . . . . 0.0 110.967 -177.914 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.632 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 57.9 m -102.45 154.65 18.88 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.382 -0.969 . . . . 0.0 108.382 -179.57 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.492 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -159.96 161.36 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 169.567 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.4 p-10 -89.92 -49.58 6.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.212 -178.054 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.3 t -115.2 126.98 72.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.252 -177.92 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.7 t -70.05 120.31 77.22 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.135 . . . . 0.0 108.278 -176.405 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.492 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.2 Cg_endo -72.16 141.92 36.96 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.545 1.813 . . . . 0.0 110.951 -179.937 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.78 160.12 32.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.358 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.5 m-20 -73.73 144.82 45.56 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.53 1.144 . . . . 0.0 109.239 -173.943 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.3 p -111.03 177.04 4.79 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.475 1.11 . . . . 0.0 109.914 177.035 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.51 -28.07 56.26 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.456 1.097 . . . . 0.0 109.312 -176.524 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.9 mt -95.46 -47.35 6.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 109.323 -171.645 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.5 m -124.82 146.99 29.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 0.0 109.275 -176.151 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.423 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -105.49 144.86 31.66 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.59 1.181 . . . . 0.0 109.254 179.432 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.4 ' CD2' ' HG2' ' A' ' 43' ' ' PRO . 98.0 m-85 -116.74 127.37 54.31 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.472 1.108 . . . . 0.0 110.999 -178.095 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . 0.42 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.0 t -124.96 132.27 71.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 173.403 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 19.1 m -121.27 158.31 28.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 108.347 178.206 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.9 p -154.58 147.52 24.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.438 1.086 . . . . 0.0 108.31 175.208 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.9 p-10 -104.8 33.03 3.78 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.39 1.056 . . . . 0.0 109.271 -159.193 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.431 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 62.8 p -135.34 170.91 15.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.583 1.177 . . . . 0.0 110.313 174.692 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.428 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 49.6 m-20 -80.2 139.64 36.65 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -171.573 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 73.3 mtp180 51.73 35.07 14.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 110.231 173.402 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.431 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 22.9 p -86.09 -30.02 22.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.552 1.157 . . . . 0.0 108.316 -176.829 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.5 p-10 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.567 1.167 . . . . 0.0 109.358 -177.558 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 4.4 mpp? . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.515 0.198 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.449 HD13 ' OD1' ' A' ' 57' ' ' ASP . 0.1 OUTLIER -66.58 176.62 1.84 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 -174.807 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.404 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 0.4 OUTLIER -129.94 121.55 26.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.562 1.164 . . . . 0.0 109.265 176.546 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.613 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 60.1 m -118.92 165.02 14.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 0.0 108.192 179.841 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 92.2 m-20 -96.55 141.26 30.03 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.608 1.192 . . . . 0.0 109.349 -174.574 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.9 mmmt -87.82 -178.64 6.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.265 175.788 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 48.0 tp -49.31 -39.54 31.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.323 177.943 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 89.1 t -74.93 118.57 71.45 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 171.729 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.8 Cg_endo -79.53 -3.92 13.25 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.534 1.807 . . . . 0.0 110.984 -167.062 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.1 pt -112.95 21.32 6.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.533 1.146 . . . . 0.0 109.368 -179.902 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -142.31 130.01 21.56 Favored 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.451 1.094 . . . . 0.0 109.29 178.829 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.2 p90 -117.01 153.55 32.48 Favored 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.514 1.134 . . . . 0.0 110.927 174.304 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 95.6 mttt -124.1 149.82 45.74 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.564 1.165 . . . . 0.0 109.204 173.533 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 63.0 m -72.75 139.36 47.07 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.56 1.163 . . . . 0.0 110.441 178.624 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 86.4 m -70.44 152.84 95.39 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.544 1.153 . . . . 0.0 108.293 -177.065 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.455 ' HD2' ' HB2' ' A' ' 38' ' ' CYS . 85.2 Cg_endo -72.35 156.55 54.59 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.458 1.767 . . . . 0.0 110.987 173.541 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.12 129.99 44.18 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.664 1.227 . . . . 0.0 110.294 -177.517 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.55 -15.89 61.99 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 175.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.441 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 2.6 mptp? -95.81 149.01 21.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 109.258 177.43 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -136.33 -45.88 0.62 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.544 1.153 . . . . 0.0 109.321 -169.866 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 48.1 mt -86.65 158.5 19.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 0.0 109.313 -165.397 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.409 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 75.4 m -109.01 129.75 55.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.586 1.179 . . . . 0.0 108.331 177.412 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.3 p90 -123.16 152.26 41.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 111.07 -178.208 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.5 ptpt -132.41 148.53 52.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.403 1.064 . . . . 0.0 109.33 171.548 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 87.5 mtp -111.63 137.63 49.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 111.016 -175.602 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 91.3 m-85 -115.34 166.41 11.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.619 1.2 . . . . 0.0 110.963 174.227 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.0 mtt -117.62 141.14 48.72 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.398 1.061 . . . . 0.0 110.968 164.763 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -47.25 -31.61 3.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 0.0 110.956 -172.605 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -65.1 -67.41 0.44 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.562 1.164 . . . . 0.0 110.044 173.061 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.2 t0 -92.85 82.27 4.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 109.315 -174.648 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.501 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.74 -18.67 53.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.414 1.071 . . . . 0.0 109.394 175.252 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.7 m -73.06 -45.62 56.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 110.38 -172.457 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.3 mm -125.66 125.17 24.97 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.554 1.159 . . . . 0.0 109.238 -174.428 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.4 Cg_endo -71.98 159.08 51.21 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.403 1.739 . . . . 0.0 111.074 178.751 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 29.3 m -115.08 -21.21 5.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 109.256 -163.457 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.4 mtpt -149.05 147.19 28.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 176.095 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.68 145.08 31.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.38 1.05 . . . . 0.0 110.328 178.102 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.04 -164.83 28.26 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.504 1.128 . . . . 0.0 111.035 -176.54 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.613 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 19.0 m -107.46 155.27 20.23 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.296 -1.002 . . . . 0.0 108.296 -179.32 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.484 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.9 tt -159.98 161.45 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.462 1.101 . . . . 0.0 109.305 171.41 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.8 p-10 -89.07 -48.65 7.26 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.477 1.111 . . . . 0.0 109.31 -178.013 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.6 t -114.65 128.8 71.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 109.25 -178.806 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.0 t -69.56 121.99 84.19 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.461 1.1 . . . . 0.0 108.318 -173.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.484 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.0 Cg_endo -70.54 137.85 34.08 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.501 1.79 . . . . 0.0 110.971 -178.771 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.06 156.11 39.64 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.579 1.174 . . . . 0.0 109.232 -179.046 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.4 m-20 -73.42 142.46 46.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.457 1.098 . . . . 0.0 109.324 -174.105 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 97.1 p -110.12 176.7 4.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 110.043 178.577 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.12 -25.77 55.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.434 1.084 . . . . 0.0 109.261 -176.882 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.4 mt -96.58 -49.25 5.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 1.081 . . . . 0.0 109.227 -172.448 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.9 m -123.93 146.23 29.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.407 1.067 . . . . 0.0 109.294 -175.396 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.6 tttt -106.22 145.98 30.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.567 1.167 . . . . 0.0 109.348 178.798 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.7 m-85 -117.34 127.1 53.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 111.058 -178.507 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.9 t -123.59 129.02 74.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 109.294 174.852 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.409 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 19.1 m -120.59 159.95 24.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.591 1.182 . . . . 0.0 108.285 -178.435 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.2 p -157.41 149.04 22.08 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.541 1.151 . . . . 0.0 108.292 176.658 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.0 p-10 -104.86 32.88 3.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.297 -160.222 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.41 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 68.7 p -135.21 171.85 13.84 Favored 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.645 1.215 . . . . 0.0 110.41 175.164 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.449 ' OD1' HD13 ' A' ' 1' ' ' LEU . 48.9 m-20 -81.45 139.93 34.93 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.574 1.171 . . . . 0.0 109.236 -172.948 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.0 mtp180 52.34 35.13 16.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.586 1.179 . . . . 0.0 110.282 172.48 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.41 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 21.1 p -87.26 -30.09 21.17 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.56 1.163 . . . . 0.0 108.386 -178.174 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.3 p-10 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.258 -179.24 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 65.6 ttp . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.577 0.227 . . . . 0.0 111.03 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.438 HD12 ' HA ' ' A' ' 19' ' ' ASN . 85.2 mt -67.08 -179.2 0.9 Allowed 'General case' 0 C--N 1.328 -0.354 0 O-C-N 124.441 1.088 . . . . 0.0 109.296 -173.035 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.426 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 51.9 pttt -124.14 127.0 47.13 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.424 1.077 . . . . 0.0 109.285 -178.359 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.607 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 67.0 m -121.91 165.26 16.21 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.516 1.135 . . . . 0.0 108.282 174.163 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 92.6 m-20 -97.26 140.27 31.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -175.387 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 31.0 mmmt -88.8 -178.77 5.84 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.41 1.068 . . . . 0.0 109.252 176.072 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 50.7 tp -49.12 -40.4 32.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.586 1.179 . . . . 0.0 109.294 177.077 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 96.5 t -74.63 118.44 70.1 Favored Pre-proline 0 C--N 1.326 -0.431 0 O-C-N 124.5 1.125 . . . . 0.0 109.291 172.53 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 56.3 Cg_endo -79.69 -3.36 12.83 Favored 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.458 1.767 . . . . 0.0 110.974 -167.345 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.1 pt -113.77 21.88 5.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.101 . . . . 0.0 109.387 179.486 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -142.17 130.04 21.76 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 1.11 . . . . 0.0 109.322 178.845 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.9 p90 -118.77 153.78 33.87 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.621 1.201 . . . . 0.0 110.966 173.712 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 94.3 mttt -124.07 154.68 39.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.078 . . . . 0.0 109.254 176.77 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.3 m -77.4 133.06 38.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 110.454 -179.407 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.437 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 97.1 m -71.17 146.9 93.01 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.586 1.179 . . . . 0.0 108.399 -177.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.42 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 71.8 Cg_endo -68.96 156.37 65.58 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.457 1.767 . . . . 0.0 110.96 173.29 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.5 134.13 55.82 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.11 . . . . 0.0 110.326 179.612 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.92 -19.45 54.51 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.506 1.129 . . . . 0.0 111.063 177.82 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.497 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 1.8 mptp? -93.82 151.93 19.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 0.772 . . . . 0.0 109.301 176.714 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . 0.438 ' HA ' HD12 ' A' ' 1' ' ' LEU . 18.7 t-20 -154.05 -28.52 0.12 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.353 1.033 . . . . 0.0 109.279 -167.097 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 24.1 mt -92.48 154.93 18.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.337 -179.486 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.499 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 82.4 m -110.56 133.91 52.87 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 108.276 172.69 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.414 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 14.5 p90 -121.48 151.58 40.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.444 1.09 . . . . 0.0 111.027 -176.38 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.6 ptpt -132.8 148.42 52.31 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.523 1.139 . . . . 0.0 109.33 169.441 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 78.9 mtp -115.07 138.1 51.26 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.482 1.113 . . . . 0.0 111.025 -176.266 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.407 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 93.9 m-85 -115.95 166.3 12.13 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.501 1.126 . . . . 0.0 110.959 174.398 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 66.8 mtt -115.17 142.96 45.96 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.509 1.131 . . . . 0.0 111.026 164.513 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.9 mmm -47.75 -30.71 4.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.083 . . . . 0.0 111.032 -173.405 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.3 t -64.96 -67.29 0.45 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.512 1.133 . . . . 0.0 109.953 173.119 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.6 t0 -93.79 82.67 4.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.087 . . . . 0.0 109.26 -174.532 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.488 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.85 -18.75 53.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 109.257 175.385 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.3 m -73.47 -45.69 52.62 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.534 1.146 . . . . 0.0 110.348 -172.075 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.6 mm -125.63 125.16 24.99 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -174.792 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.0 Cg_endo -72.05 158.78 51.66 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.518 1.799 . . . . 0.0 110.954 178.697 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 30.9 m -115.24 -19.8 6.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.443 1.089 . . . . 0.0 109.33 -163.808 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 32.7 mtpt -148.01 144.31 27.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.593 1.183 . . . . 0.0 109.323 175.757 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -142.9 147.54 35.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.3 176.603 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -174.7 -162.66 26.61 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.471 1.107 . . . . 0.0 110.978 -177.418 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.607 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 39.1 m -102.96 155.3 18.45 Favored 'General case' 0 C--N 1.326 -0.432 0 N-CA-C 108.229 -1.026 . . . . 0.0 108.229 -179.284 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.502 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.7 tt -160.02 161.69 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.501 1.126 . . . . 0.0 109.254 168.839 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.8 p-10 -89.98 -50.53 5.97 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.441 1.088 . . . . 0.0 109.315 -179.277 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.3 t -115.39 126.75 73.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.271 -177.787 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.8 t -70.2 121.44 83.13 Favored Pre-proline 0 C--N 1.323 -0.556 0 O-C-N 124.49 1.119 . . . . 0.0 108.317 -176.363 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.502 ' HD3' HD13 ' A' ' 39' ' ' ILE . 59.4 Cg_endo -73.7 142.11 31.79 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.495 1.787 . . . . 0.0 110.994 -178.784 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -68.79 157.6 36.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.138 . . . . 0.0 109.322 -179.458 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.6 m-20 -73.6 143.7 46.28 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.588 1.18 . . . . 0.0 109.213 -173.267 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 93.5 p -109.24 176.8 4.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.973 178.559 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.22 -26.22 55.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.163 . . . . 0.0 109.221 -176.472 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -96.18 -48.85 5.47 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 0.0 109.333 -172.308 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.4 m -124.63 146.49 30.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 109.31 -175.298 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.407 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -105.14 145.22 30.86 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 109.336 178.486 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.8 m-85 -116.54 128.43 55.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.433 1.083 . . . . 0.0 110.976 -178.07 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . 0.414 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.9 t -124.82 131.39 72.69 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.407 0 O-C-N 124.427 1.079 . . . . 0.0 109.316 173.738 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.41 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 16.6 m -121.17 157.8 29.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.395 1.059 . . . . 0.0 108.28 178.23 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.0 p -153.77 146.27 24.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.127 . . . . 0.0 108.225 173.42 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.1 p-10 -102.79 33.08 3.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 109.281 -159.355 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 76.4 p -134.98 171.32 14.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.403 174.15 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.426 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 48.4 m-20 -78.67 136.56 37.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.404 1.065 . . . . 0.0 109.279 -171.088 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 81.4 mtp180 51.94 33.97 12.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.264 172.882 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.499 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 30.0 p -86.06 -26.34 25.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.443 1.089 . . . . 0.0 108.42 -178.179 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 50.3 p-10 . . . . . 0 C--N 1.326 -0.425 0 O-C-N 124.574 1.171 . . . . 0.0 109.411 177.316 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 94.7 mmm . . . . . 0 N--CA 1.452 -0.371 0 CA-C-O 120.509 0.195 . . . . 0.0 110.979 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.442 HD12 ' HA ' ' A' ' 19' ' ' ASN . 96.0 mt -75.31 -177.62 3.6 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.515 1.134 . . . . 0.0 109.277 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.425 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 53.2 pttt -131.11 133.91 46.08 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.456 1.097 . . . . 0.0 109.394 -179.048 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.606 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 68.6 m -125.05 167.25 15.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.128 . . . . 0.0 108.248 174.799 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 90.3 m-20 -95.53 142.61 27.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.432 1.083 . . . . 0.0 109.327 -171.363 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 61.6 mtpt -78.74 178.99 7.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 109.209 172.243 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 56.6 tp -52.12 -39.88 60.5 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.614 1.196 . . . . 0.0 109.362 169.39 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 84.1 t -78.02 121.13 83.59 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 109.283 171.27 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.6 Cg_endo -80.05 -5.08 13.6 Favored 'Trans proline' 0 C--N 1.359 1.109 0 O-C-N 124.516 1.798 . . . . 0.0 110.933 -166.692 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.8 pt -110.23 20.88 5.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.484 1.115 . . . . 0.0 109.259 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.27 131.78 21.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 109.302 176.65 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -118.13 158.9 24.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 0.0 111.026 179.893 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 59.4 mtpt -118.07 149.19 41.42 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.291 173.269 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 90.4 m -75.86 132.89 40.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 110.35 173.639 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.462 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 92.1 m -71.31 150.55 94.24 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 108.286 -175.755 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.436 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 94.5 Cg_endo -73.23 155.08 51.85 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.425 1.75 . . . . 0.0 111.001 173.047 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -58.46 132.53 54.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.328 179.477 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.64 -14.45 64.14 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.54 1.15 . . . . 0.0 110.996 176.271 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.436 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 2.9 mptp? -96.95 149.87 21.4 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.615 0.832 . . . . 0.0 109.236 176.537 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . 0.442 ' HA ' HD12 ' A' ' 1' ' ' LEU . 19.6 t-20 -137.09 -46.66 0.58 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 0.0 109.288 -170.703 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 53.8 mt -85.52 156.56 20.73 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.656 1.222 . . . . 0.0 109.319 -168.244 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.497 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 71.5 m -109.33 130.35 55.5 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.48 1.113 . . . . 0.0 108.277 175.295 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.414 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 17.0 p90 -120.69 151.71 39.16 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.509 1.131 . . . . 0.0 111.015 -174.768 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -133.37 144.8 49.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 109.378 171.598 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.0 mtm -113.53 137.76 51.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.398 1.061 . . . . 0.0 111.002 -177.278 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.417 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 73.1 m-85 -113.51 168.14 10.0 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.609 1.193 . . . . 0.0 111.08 173.867 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.422 ' O ' HD13 ' A' ' 30' ' ' LEU . 66.6 mtt -117.73 142.73 46.92 Favored 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.551 1.157 . . . . 0.0 111.055 164.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -48.62 -27.24 2.69 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.507 1.129 . . . . 0.0 110.998 -173.445 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -61.35 -76.56 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 0.0 110.021 170.052 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.0 t0 -91.45 85.3 5.72 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.122 . . . . 0.0 109.248 -174.95 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.475 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.11 -19.85 53.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.427 1.079 . . . . 0.0 109.273 175.369 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.6 m -71.99 -44.95 62.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 110.41 -172.048 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.4 mm -125.77 126.12 24.91 Favored Pre-proline 0 C--N 1.323 -0.555 0 O-C-N 124.534 1.146 . . . . 0.0 109.419 -174.623 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.8 Cg_endo -70.41 157.68 58.39 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.527 1.804 . . . . 0.0 111.036 178.899 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 22.5 m -113.8 -22.73 4.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 -163.501 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 35.7 mtpt -148.77 146.6 28.11 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 176.92 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.59 146.76 32.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.152 . . . . 0.0 110.294 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -171.32 -164.53 27.16 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.532 1.145 . . . . 0.0 110.898 -176.845 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.606 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 77.9 m -103.71 154.7 19.26 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 108.232 -1.025 . . . . 0.0 108.232 -179.86 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.503 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.2 tt -160.05 161.43 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.31 170.278 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.3 p-10 -89.05 -50.08 6.38 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.377 1.048 . . . . 0.0 109.363 -178.162 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.6 t -115.2 128.19 72.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 109.235 -178.256 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.0 t -70.09 120.18 76.44 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.602 1.189 . . . . 0.0 108.343 -176.337 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.503 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.1 Cg_endo -71.1 141.03 38.92 Favored 'Trans proline' 0 C--N 1.362 1.257 0 O-C-N 124.367 1.72 . . . . 0.0 110.962 -179.697 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.14 159.18 34.39 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.405 1.066 . . . . 0.0 109.296 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.6 m-20 -72.71 144.11 47.79 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.448 1.093 . . . . 0.0 109.368 -173.669 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 89.9 p -110.47 176.57 4.99 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.535 1.147 . . . . 0.0 110.029 176.375 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.86 -28.47 58.18 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.39 1.056 . . . . 0.0 109.253 -177.232 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.6 mt -94.03 -48.51 6.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 1.098 . . . . 0.0 109.242 -171.529 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 31.2 m -124.92 146.63 30.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.273 -175.929 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.417 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 87.0 tttt -105.21 145.03 31.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.573 1.171 . . . . 0.0 109.296 179.682 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.3 m-85 -117.17 126.87 53.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.45 1.093 . . . . 0.0 111.017 -177.158 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . 0.414 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 58.5 t -124.52 133.37 69.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 173.596 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 18.7 m -122.3 157.58 31.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 108.337 178.088 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.2 p -153.13 147.96 26.4 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.504 1.127 . . . . 0.0 108.245 173.066 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.7 p-10 -104.15 32.22 4.12 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.546 1.154 . . . . 0.0 109.266 -159.264 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 70.6 p -134.45 171.56 14.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 110.468 173.876 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.425 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 50.0 m-20 -79.32 136.72 37.09 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.457 1.098 . . . . 0.0 109.286 -171.327 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.5 mtp180 53.17 33.93 16.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 1.167 . . . . 0.0 110.255 172.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.497 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 30.7 p -87.98 -27.46 22.06 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.603 1.189 . . . . 0.0 108.183 -177.221 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.7 p-10 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 109.217 -179.97 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 93.7 mmm . . . . . 0 N--CA 1.453 -0.288 0 CA-C-O 120.613 0.244 . . . . 0.0 110.957 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.421 HD12 ' HA ' ' A' ' 19' ' ' ASN . 75.8 mt -77.35 -177.14 4.48 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.456 1.097 . . . . 0.0 109.261 -177.607 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 51.6 pttt -129.64 132.64 46.77 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.567 1.167 . . . . 0.0 109.257 179.193 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.588 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 62.2 m -124.47 165.82 17.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.566 1.166 . . . . 0.0 108.297 173.146 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 95.5 m-20 -95.62 143.86 26.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.334 -170.701 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 59.3 mtpt -80.36 179.16 7.84 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.479 1.112 . . . . 0.0 109.285 175.612 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 49.1 tp -54.16 -37.91 64.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.264 168.768 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 85.2 t -78.35 120.55 81.52 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.428 1.08 . . . . 0.0 109.294 170.069 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 56.0 Cg_endo -80.3 -3.34 12.54 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.473 1.775 . . . . 0.0 111.056 -166.314 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -112.15 20.05 6.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.538 1.149 . . . . 0.0 109.255 -179.6 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -144.91 136.8 25.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.578 1.174 . . . . 0.0 109.252 177.669 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.3 p90 -121.46 158.78 27.65 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.476 1.11 . . . . 0.0 111.017 -179.429 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 97.1 mttt -114.16 148.45 37.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 109.351 172.107 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.1 m -77.18 132.72 38.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 0.0 110.445 171.866 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.402 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 93.6 m -71.1 147.81 93.83 Favored Pre-proline 0 C--N 1.324 -0.537 0 O-C-N 124.639 1.212 . . . . 0.0 108.266 -173.738 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.421 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 84.6 Cg_endo -72.14 156.69 55.27 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.522 1.801 . . . . 0.0 110.995 172.483 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.1 tt0 -58.02 134.51 56.46 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.54 1.15 . . . . 0.0 110.334 -178.904 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.45 -19.8 53.06 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.496 1.122 . . . . 0.0 111.045 176.083 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.527 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 11.0 mptt -90.51 152.67 20.83 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.514 0.773 . . . . 0.0 109.349 177.213 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . 0.421 ' HA ' HD12 ' A' ' 1' ' ' LEU . 19.1 t-20 -154.05 -27.3 0.13 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 -166.916 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.411 ' H ' ' H ' ' A' ' 19' ' ' ASN . 37.2 mt -92.39 155.1 18.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.353 179.66 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.423 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 73.6 m -109.6 137.04 48.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 1.1 . . . . 0.0 108.28 169.372 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.411 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 16.1 p90 -123.25 151.42 42.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.408 1.068 . . . . 0.0 111.006 -178.096 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.7 ptpt -132.27 148.51 52.45 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.627 1.204 . . . . 0.0 109.219 169.859 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 84.9 mtp -112.81 139.51 48.37 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.527 1.142 . . . . 0.0 111.021 -176.569 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.401 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 90.9 m-85 -116.08 164.41 14.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.544 1.153 . . . . 0.0 110.987 174.276 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 66.7 mtt -117.86 141.52 48.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 110.946 164.668 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.0 mmm -47.55 -30.81 3.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 111.044 -172.595 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -61.76 -76.69 0.05 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.554 1.159 . . . . 0.0 109.871 171.047 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.8 t0 -87.7 84.16 7.1 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 0.0 109.338 -174.332 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.492 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.26 -19.38 53.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.424 1.078 . . . . 0.0 109.321 174.78 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.1 m -72.48 -45.51 59.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.442 1.089 . . . . 0.0 110.317 -171.568 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.6 mm -125.66 125.12 24.97 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.396 1.06 . . . . 0.0 109.317 -174.953 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -71.0 158.42 55.39 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.47 1.774 . . . . 0.0 111.001 178.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 31.0 m -116.0 -19.74 6.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.328 1.017 . . . . 0.0 109.318 -162.338 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 40.4 mtpt -147.51 145.11 29.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.156 . . . . 0.0 109.278 176.781 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.79 145.43 31.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.407 1.067 . . . . 0.0 110.277 178.619 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.39 -164.54 28.82 Favored Glycine 0 CA--C 1.528 0.869 0 O-C-N 124.51 1.131 . . . . 0.0 111.003 -178.433 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.588 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.9 m -101.88 155.2 18.3 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 179.617 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.509 HD13 ' HD3' ' A' ' 43' ' ' PRO . 12.5 tt -160.07 161.63 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.544 1.152 . . . . 0.0 109.222 168.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.0 p-10 -89.9 -49.53 6.56 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.498 1.124 . . . . 0.0 109.363 -179.257 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 63.2 t -115.1 128.66 72.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.601 1.188 . . . . 0.0 109.275 -178.083 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 41.9 t -70.1 121.71 83.88 Favored Pre-proline 0 C--N 1.326 -0.423 0 O-C-N 124.465 1.103 . . . . 0.0 108.181 -176.241 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.509 ' HD3' HD13 ' A' ' 39' ' ' ILE . 56.3 Cg_endo -71.93 140.96 35.92 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.45 1.763 . . . . 0.0 111.003 -178.882 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.21 156.11 39.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.468 1.105 . . . . 0.0 109.332 -178.876 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 95.4 m-20 -74.24 143.62 45.03 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.581 1.176 . . . . 0.0 109.242 -173.507 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 97.6 p -109.67 176.62 5.01 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.462 1.101 . . . . 0.0 109.985 176.91 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.0 mt -75.81 -27.32 57.89 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.405 1.066 . . . . 0.0 109.278 -177.357 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -94.49 -49.04 5.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 0.0 109.269 -171.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.5 m -124.49 145.55 31.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 -175.905 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.401 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.7 tttt -106.1 146.09 30.62 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.454 1.096 . . . . 0.0 109.225 178.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 99.3 m-85 -117.31 127.74 54.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 111.064 -178.13 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . 0.411 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 59.7 t -122.93 131.94 72.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.138 . . . . 0.0 109.387 174.131 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.423 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 24.6 m -121.19 159.3 26.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 108.343 179.617 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 5.0 p -157.59 148.71 21.48 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.625 1.203 . . . . 0.0 108.285 175.404 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.1 p-10 -104.8 33.69 3.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 109.409 -158.377 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.421 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 58.3 p -137.31 172.16 13.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 0.0 110.435 175.879 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 51.6 m-20 -80.47 139.25 36.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 109.33 -172.506 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.1 mtp180 52.57 34.68 16.18 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.408 1.067 . . . . 0.0 110.291 172.572 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.421 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.0 p -87.07 -29.94 21.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.101 . . . . 0.0 108.293 -176.783 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.4 p-10 . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.407 1.067 . . . . 0.0 109.244 -178.302 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 99.7 mtp . . . . . 0 N--CA 1.452 -0.358 0 CA-C-O 120.439 0.162 . . . . 0.0 110.982 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.438 HD12 ' HA ' ' A' ' 19' ' ' ASN . 84.1 mt -86.39 -176.66 5.96 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.547 1.154 . . . . 0.0 109.292 179.807 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 53.5 pttt -127.33 128.48 45.98 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.493 1.12 . . . . 0.0 109.25 179.046 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.603 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 63.8 m -120.83 167.1 12.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.154 . . . . 0.0 108.298 173.142 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -95.91 140.0 31.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.135 . . . . 0.0 109.268 -170.735 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.424 ' HG2' ' HG3' ' A' ' 12' ' ' LYS . 99.4 mttt -72.42 177.82 4.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.25 172.437 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.457 HD13 ' O ' ' A' ' 34' ' ' VAL . 56.3 tp -53.65 -38.59 64.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 109.337 164.718 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 89.2 t -78.21 121.4 83.85 Favored Pre-proline 0 C--N 1.326 -0.422 0 O-C-N 124.513 1.133 . . . . 0.0 109.341 170.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.3 Cg_endo -80.08 -4.47 13.26 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.562 1.822 . . . . 0.0 110.884 -166.513 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.9 pt -111.94 20.5 6.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.472 1.107 . . . . 0.0 109.29 -179.664 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -145.23 138.88 26.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 109.281 177.011 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 54.8 p90 -122.77 157.78 31.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.527 1.142 . . . . 0.0 110.929 -175.75 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.424 ' HG3' ' HG2' ' A' ' 5' ' ' LYS . 98.2 mttt -110.82 148.67 31.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 109.364 173.437 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.2 m -82.09 127.95 33.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.586 1.179 . . . . 0.0 110.434 172.613 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.485 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 91.9 m -71.2 143.89 88.98 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 108.234 -173.545 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.417 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 92.9 Cg_endo -71.45 155.06 60.36 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.588 1.836 . . . . 0.0 111.025 173.319 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -57.88 135.01 56.81 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.537 1.148 . . . . 0.0 110.34 179.328 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.26 -21.78 44.28 Favored Glycine 0 CA--C 1.528 0.883 0 O-C-N 124.615 1.197 . . . . 0.0 110.98 178.322 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.505 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 1.8 mptp? -92.86 151.41 19.99 Favored 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.384 0.696 . . . . 0.0 109.329 177.393 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . 0.438 ' HA ' HD12 ' A' ' 1' ' ' LEU . 19.2 t-20 -153.3 -27.81 0.14 Allowed 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 -165.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.407 ' H ' ' H ' ' A' ' 19' ' ' ASN . 24.3 mt -93.83 155.04 17.42 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.561 1.163 . . . . 0.0 109.278 179.654 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.433 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 75.9 m -109.65 136.5 48.9 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.412 1.07 . . . . 0.0 108.292 170.04 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 19.5 p90 -122.28 150.75 41.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 111.01 -178.103 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.5 ptpt -131.65 148.3 52.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.59 1.181 . . . . 0.0 109.261 170.913 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 80.0 mtp -114.01 137.29 51.9 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 111.062 -175.384 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 90.2 m-85 -114.34 164.55 13.78 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.408 1.067 . . . . 0.0 110.99 175.231 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.411 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.0 mtt -117.78 141.65 48.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 0.0 111.047 165.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.7 mmm -47.23 -30.57 3.09 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.575 1.172 . . . . 0.0 111.078 -173.033 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.1 t -64.97 -66.74 0.5 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 109.994 173.557 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 63.1 t0 -95.47 83.72 3.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.564 1.165 . . . . 0.0 109.262 -175.102 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.49 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -79.0 -18.61 53.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 109.288 175.356 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 92.6 m -73.58 -45.58 52.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.458 1.099 . . . . 0.0 110.453 -171.816 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 38.7 mm -125.62 125.05 25.0 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.444 1.09 . . . . 0.0 109.34 -174.414 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 70.4 Cg_endo -71.91 158.09 53.51 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.394 1.734 . . . . 0.0 110.955 178.455 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.457 ' O ' HD13 ' A' ' 6' ' ' LEU . 33.8 m -116.93 -20.64 5.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.622 1.201 . . . . 0.0 109.285 -164.159 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 39.6 mtpt -143.75 142.45 30.93 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.523 1.139 . . . . 0.0 109.412 178.913 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -145.56 145.01 30.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 110.24 179.28 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.72 -164.78 29.43 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.533 1.146 . . . . 0.0 111.076 -178.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.603 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 77.5 m -101.86 154.97 18.44 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.221 -1.029 . . . . 0.0 108.221 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.511 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.4 tt -160.06 161.2 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 0.0 109.317 168.945 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.7 p-10 -90.06 -50.67 5.87 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.502 1.127 . . . . 0.0 109.229 -179.135 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.3 t -114.49 127.76 71.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.532 1.145 . . . . 0.0 109.266 -177.031 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 37.4 t -69.99 123.9 89.64 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 0.0 108.278 -173.043 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.511 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.0 Cg_endo -73.05 139.96 30.59 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.444 1.76 . . . . 0.0 110.906 -179.051 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.54 156.3 39.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.316 -178.686 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 94.3 m-20 -74.9 144.19 43.43 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.466 1.104 . . . . 0.0 109.243 -174.152 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 87.3 p -111.26 176.95 4.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 0.0 110.056 178.213 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.83 -27.63 57.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 0.0 109.36 -176.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -95.09 -48.32 6.0 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.454 1.096 . . . . 0.0 109.244 -171.924 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 27.7 m -124.38 146.67 29.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 0.0 109.299 -175.884 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -107.82 146.04 32.79 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.484 1.115 . . . . 0.0 109.262 179.009 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.7 m-85 -117.25 126.89 53.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 111.008 -178.426 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.4 t -123.85 128.35 74.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 109.276 174.708 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.433 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 14.4 m -120.15 156.57 30.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.631 1.207 . . . . 0.0 108.261 -178.513 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.5 p -154.55 146.34 23.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 108.374 177.233 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 -102.65 32.56 3.57 Favored 'General case' 0 C--N 1.323 -0.569 0 O-C-N 124.616 1.198 . . . . 0.0 109.206 -158.643 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.423 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 68.6 p -135.47 171.95 13.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.391 1.057 . . . . 0.0 110.323 176.91 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 48.8 m-20 -81.66 140.01 34.63 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.447 1.092 . . . . 0.0 109.232 -171.549 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 72.6 mtp180 51.13 34.95 12.02 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.112 . . . . 0.0 110.321 173.258 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.423 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.1 p -86.1 -30.06 22.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 108.234 -177.591 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.2 p-10 . . . . . 0 C--N 1.324 -0.541 0 O-C-N 124.532 1.145 . . . . 0.0 109.33 -177.837 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 99.1 mtp . . . . . 0 N--CA 1.452 -0.336 0 CA-C-O 120.486 0.184 . . . . 0.0 111.085 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 85.2 mt -85.58 -176.75 6.2 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.552 1.158 . . . . 0.0 109.279 179.038 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.4 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 53.6 pttt -128.08 128.32 44.69 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.529 1.143 . . . . 0.0 109.243 176.946 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.604 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 62.9 m -120.95 167.1 12.93 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.463 1.102 . . . . 0.0 108.222 173.386 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.4 m-20 -95.48 139.66 31.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.382 1.052 . . . . 0.0 109.346 -170.853 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.419 ' HG2' ' HG3' ' A' ' 12' ' ' LYS . 99.6 mttt -72.06 177.82 4.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 0.0 109.308 172.186 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 49.2 tp -54.85 -37.43 66.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.266 165.187 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 90.6 t -78.11 121.16 83.58 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.391 1.057 . . . . 0.0 109.344 170.53 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.5 Cg_endo -80.17 -3.77 12.83 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.509 1.794 . . . . 0.0 110.985 -166.398 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.0 pt -112.77 20.18 6.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.473 1.108 . . . . 0.0 109.323 -179.625 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -145.08 139.03 27.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 177.69 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 54.7 p90 -122.8 158.33 30.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 111.034 -175.904 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.419 ' HG3' ' HG2' ' A' ' 5' ' ' LYS . 98.0 mttt -111.33 148.52 32.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 109.332 173.346 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 84.9 m -81.97 127.66 33.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.42 1.075 . . . . 0.0 110.375 172.246 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.505 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 90.7 m -71.06 143.66 89.02 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 108.282 -172.937 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.44 ' HG2' ' HG2' ' A' ' 18' ' ' LYS . 87.9 Cg_endo -70.17 154.89 65.71 Favored 'Trans proline' 0 C--N 1.361 1.229 0 O-C-N 124.509 1.794 . . . . 0.0 110.956 173.024 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -58.6 135.7 57.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 0.0 110.311 179.89 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.32 -20.07 51.94 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.59 1.181 . . . . 0.0 110.994 177.322 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.475 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 10.8 mptt -90.06 153.1 20.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 0.75 . . . . 0.0 109.254 176.94 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 41.1 t30 -151.52 -29.17 0.18 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.375 -166.423 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.5 mt -95.55 156.71 16.21 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.416 1.072 . . . . 0.0 109.322 -179.914 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.413 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 77.7 m -108.92 138.65 44.92 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 108.31 166.853 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.6 p90 -123.15 150.49 43.22 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.43 1.082 . . . . 0.0 110.929 -178.101 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.1 ptpt -132.18 148.06 52.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 109.257 170.91 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 81.6 mtp -112.99 139.32 48.73 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.442 1.089 . . . . 0.0 110.975 -175.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.41 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 90.0 m-85 -116.25 164.86 13.88 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.514 1.134 . . . . 0.0 110.89 174.77 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.416 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.1 mtt -118.08 141.31 48.61 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.536 1.147 . . . . 0.0 111.049 164.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.0 mmm -47.23 -29.78 2.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.107 . . . . 0.0 110.997 -173.055 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.2 t -62.25 -76.13 0.06 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.458 1.099 . . . . 0.0 109.992 171.013 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.7 t0 -89.26 84.78 6.5 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.481 1.113 . . . . 0.0 109.348 -174.462 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.484 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.58 -19.21 53.29 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.525 1.141 . . . . 0.0 109.254 174.99 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 94.8 m -72.81 -45.15 59.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.439 1.087 . . . . 0.0 110.402 -171.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.1 mm -125.58 125.71 25.01 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 109.276 -174.778 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 60.6 Cg_endo -71.2 159.09 53.09 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.576 1.829 . . . . 0.0 110.978 179.134 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 33.0 m -116.08 -19.92 6.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.585 1.178 . . . . 0.0 109.3 -163.734 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 42.3 mtpt -147.76 145.14 28.69 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.57 1.169 . . . . 0.0 109.342 177.553 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -144.98 146.55 31.98 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.548 1.155 . . . . 0.0 110.234 179.045 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -173.38 -164.88 29.37 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.502 1.126 . . . . 0.0 110.963 -179.489 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.604 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 75.9 m -101.27 154.73 18.52 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.287 -1.005 . . . . 0.0 108.287 179.273 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.504 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.3 tt -160.18 161.26 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 109.35 169.593 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 23.2 p-10 -90.08 -50.2 6.14 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.603 1.19 . . . . 0.0 109.335 -179.428 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 65.2 t -114.97 127.26 72.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.508 1.13 . . . . 0.0 109.32 -177.384 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.6 t -70.0 122.42 86.03 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 0.0 108.333 -176.115 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.504 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.8 Cg_endo -73.4 141.95 32.55 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.397 1.735 . . . . 0.0 110.998 -178.928 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.3 mttt -68.84 156.58 38.16 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.511 1.132 . . . . 0.0 109.376 -178.654 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -74.98 144.45 43.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.316 -173.407 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 89.5 p -110.18 176.95 4.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.971 177.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -75.89 -27.56 57.75 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.448 1.092 . . . . 0.0 109.35 -176.942 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.8 mt -95.15 -48.36 5.97 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.602 1.188 . . . . 0.0 109.273 -171.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 28.0 m -124.26 146.43 29.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.586 1.179 . . . . 0.0 109.312 -176.001 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.41 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.6 tttt -106.68 145.93 31.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 109.277 178.585 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 99.0 m-85 -117.3 127.54 54.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.428 1.08 . . . . 0.0 110.889 -178.441 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 59.8 t -123.96 130.0 74.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 109.262 175.17 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.413 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 23.0 m -119.59 156.1 31.0 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.485 1.116 . . . . 0.0 108.275 179.697 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.8 p -154.04 146.0 23.57 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.617 1.198 . . . . 0.0 108.319 175.627 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 -102.88 32.45 3.68 Favored 'General case' 0 C--N 1.323 -0.57 0 O-C-N 124.467 1.104 . . . . 0.0 109.337 -158.138 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.425 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 65.5 p -135.93 171.2 14.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 110.378 176.57 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.4 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 49.6 m-20 -81.19 139.94 35.25 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.364 -171.356 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 73.3 mtp180 51.23 34.88 12.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.251 174.116 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.425 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.4 p -85.33 -29.99 24.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.097 . . . . 0.0 108.345 -178.067 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.3 p-10 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.438 1.086 . . . . 0.0 109.256 -177.635 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 66.4 mtt . . . . . 0 N--CA 1.452 -0.338 0 CA-C-O 120.533 0.206 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 86.0 mt -88.57 -177.4 5.58 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.408 1.067 . . . . 0.0 109.271 -175.06 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.475 ' HG3' ' HB3' ' A' ' 57' ' ' ASP . 0.2 OUTLIER -129.79 121.9 27.71 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.424 1.077 . . . . 0.0 109.301 178.899 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.654 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 63.4 m -116.87 165.64 13.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.434 1.084 . . . . 0.0 108.391 174.523 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 87.6 m-20 -94.61 140.25 30.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.133 . . . . 0.0 109.322 -168.131 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.7 mttt -70.28 178.1 3.01 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.537 1.148 . . . . 0.0 109.263 171.048 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 53.8 tp -54.21 -38.53 65.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.339 164.933 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 87.1 t -76.37 120.96 83.95 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.156 . . . . 0.0 109.229 171.062 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 55.8 Cg_endo -80.1 -4.16 13.08 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.455 1.766 . . . . 0.0 110.986 -166.76 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.3 pt -112.53 19.45 7.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.455 1.097 . . . . 0.0 109.301 -179.527 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -145.15 137.98 26.26 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.427 1.079 . . . . 0.0 109.237 177.414 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.5 p90 -123.67 157.25 34.29 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 0.0 110.969 -176.486 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.8 mttt -110.69 149.1 30.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.135 . . . . 0.0 109.297 173.03 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.6 m -79.18 128.31 33.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 110.37 170.44 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.439 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 81.8 m -70.84 149.3 95.06 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 108.239 -173.317 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.473 ' HD2' ' HB2' ' A' ' 38' ' ' CYS . 98.7 Cg_endo -71.76 155.68 58.09 Favored 'Trans proline' 0 C--N 1.361 1.212 0 O-C-N 124.46 1.768 . . . . 0.0 111.045 173.293 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 89.1 tt0 -57.84 135.64 56.88 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 110.29 -178.895 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.66 -19.63 53.6 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.461 1.101 . . . . 0.0 110.947 175.579 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.725 ' HD2' ' N ' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -90.12 153.02 20.85 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 0.741 . . . . 0.0 109.264 178.313 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 41.3 t30 -150.98 -29.89 0.19 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.281 -164.571 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 24.7 mt -95.47 157.65 15.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.444 1.09 . . . . 0.0 109.287 179.378 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.439 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 81.2 m -108.89 138.92 44.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 108.302 167.378 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 15.5 p90 -123.31 151.23 42.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 111.027 -178.468 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.1 ptpt -133.45 142.28 48.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.59 1.181 . . . . 0.0 109.365 169.712 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 74.3 mtm -112.15 138.23 49.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 111.025 -176.817 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.419 ' HB2' ' HB3' ' A' ' 50' ' ' LYS . 72.1 m-85 -113.67 167.96 10.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.153 . . . . 0.0 111.043 175.128 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.414 ' O ' HD13 ' A' ' 30' ' ' LEU . 67.1 mtt -117.9 142.62 47.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 111.031 164.906 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.3 mmm -47.86 -28.33 2.57 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.448 1.092 . . . . 0.0 110.979 -173.208 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -61.13 -75.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 109.964 171.028 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 62.9 t0 -91.82 85.32 5.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 109.252 -174.803 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.473 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.46 -19.99 51.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.426 1.079 . . . . 0.0 109.332 175.386 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 89.9 m -72.89 -43.84 62.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 0.0 110.381 -172.39 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 42.5 mm -124.38 124.69 25.75 Favored Pre-proline 0 C--N 1.326 -0.419 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 -176.124 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 58.5 Cg_endo -67.71 157.13 63.16 Favored 'Trans proline' 0 C--N 1.362 1.266 0 O-C-N 124.511 1.795 . . . . 0.0 110.994 176.304 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 31.0 m -114.83 -20.88 5.69 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.557 0 O-C-N 124.464 1.103 . . . . 0.0 109.339 -164.673 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 41.4 mtpt -149.43 146.26 27.35 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.439 1.087 . . . . 0.0 109.314 177.121 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.96 147.72 33.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 110.33 -179.309 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.11 -164.15 27.18 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.418 1.074 . . . . 0.0 110.933 -177.285 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.654 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 19.4 m -104.84 155.28 19.06 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 108.33 -0.989 . . . . 0.0 108.33 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.504 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.7 tt -160.85 161.26 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.456 1.097 . . . . 0.0 109.334 170.416 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . 0.428 ' HB3' ' HE3' ' A' ' 18' ' ' LYS . 22.1 p-10 -90.0 -51.38 5.5 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.413 1.071 . . . . 0.0 109.313 -179.505 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 67.1 t -114.03 125.31 71.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 0.0 109.356 -175.133 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 38.5 t -70.18 121.33 82.78 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 108.327 -172.687 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.504 ' HD3' HD13 ' A' ' 39' ' ' ILE . 58.0 Cg_endo -72.17 140.5 34.29 Favored 'Trans proline' 0 C--N 1.359 1.096 0 O-C-N 124.473 1.775 . . . . 0.0 110.976 179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -69.86 158.96 34.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 109.342 -179.551 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.5 m-20 -74.29 143.97 44.77 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.451 1.095 . . . . 0.0 109.302 -174.231 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 85.6 p -111.33 176.78 4.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.402 1.064 . . . . 0.0 109.991 178.047 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.2 mt -76.35 -27.61 56.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.429 1.081 . . . . 0.0 109.262 -176.474 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 96.7 mt -95.59 -47.71 6.11 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 -171.833 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.8 m -124.97 147.08 29.66 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.391 0 O-C-N 124.384 1.052 . . . . 0.0 109.236 -175.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.419 ' HB3' ' HB2' ' A' ' 25' ' ' PHE . 86.8 tttt -107.26 145.86 32.18 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.396 1.06 . . . . 0.0 109.274 179.708 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.7 m-85 -117.49 126.67 53.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.452 1.095 . . . . 0.0 110.986 -178.133 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 58.5 t -124.81 129.24 73.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 109.324 173.637 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.439 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 12.2 m -120.98 154.88 35.4 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.527 1.142 . . . . 0.0 108.273 -178.862 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 3.4 p -151.07 144.04 24.59 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 0.0 108.316 175.035 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.9 p-10 -100.51 32.52 3.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.409 1.068 . . . . 0.0 109.272 -159.382 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 76.1 p -135.0 172.26 13.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.47 1.106 . . . . 0.0 110.427 175.43 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.475 ' HB3' ' HG3' ' A' ' 2' ' ' LYS . 51.6 m-20 -78.87 137.09 37.5 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 1.086 . . . . 0.0 109.354 -171.628 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 79.7 mtp180 52.47 32.93 12.19 Favored 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.53 1.144 . . . . 0.0 110.212 170.92 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.421 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 29.0 p -87.2 -27.51 22.96 Favored 'General case' 0 C--N 1.322 -0.615 0 O-C-N 124.481 1.113 . . . . 0.0 108.245 -178.235 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.2 p-10 . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.503 1.127 . . . . 0.0 109.364 -179.371 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 98.2 mtp . . . . . 0 N--CA 1.452 -0.37 0 CA-C-O 120.498 0.19 . . . . 0.0 111.021 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.455 HD12 ' HA ' ' A' ' 19' ' ' ASN . 96.0 mt -73.15 179.9 3.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.428 1.08 . . . . 0.0 109.253 -172.387 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 53.8 pttt -130.6 131.11 44.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 109.327 -179.832 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.633 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 67.5 m -122.32 166.44 14.66 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 108.271 173.828 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 93.3 m-20 -98.04 143.18 28.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.393 1.058 . . . . 0.0 109.244 -174.266 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.7 mmmt -90.65 -176.89 4.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 177.101 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 51.9 tp -53.12 -38.36 62.57 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 177.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 85.9 t -74.7 119.53 77.13 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.579 1.175 . . . . 0.0 109.447 172.912 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 56.8 Cg_endo -79.83 -4.11 13.21 Favored 'Trans proline' 0 C--N 1.358 1.052 0 O-C-N 124.528 1.804 . . . . 0.0 111.06 -166.918 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 42.8 pt -113.98 21.2 6.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 179.039 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -141.61 129.81 22.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.552 1.157 . . . . 0.0 109.258 179.545 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 55.1 p90 -116.88 153.67 32.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 111.056 171.844 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 93.7 mttt -123.08 151.18 42.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 109.299 174.219 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 77.2 m -74.73 136.9 41.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 110.312 -179.031 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.405 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 98.3 m -71.09 149.77 94.66 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 0.0 108.297 -179.141 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.409 ' HG2' ' CG ' ' A' ' 18' ' ' LYS . 90.4 Cg_endo -71.83 156.23 57.08 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.471 1.774 . . . . 0.0 110.949 174.146 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.9 tt0 -57.69 130.06 44.7 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 110.243 -179.639 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 98.66 -15.92 60.34 Favored Glycine 0 CA--C 1.529 0.916 0 O-C-N 124.523 1.139 . . . . 0.0 111.046 175.86 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.426 ' N ' ' CD ' ' A' ' 18' ' ' LYS . 2.6 mptp? -95.08 149.36 21.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.409 0.711 . . . . 0.0 109.31 176.037 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . 0.455 ' HA ' HD12 ' A' ' 1' ' ' LEU . 19.6 t-20 -136.48 -47.73 0.63 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.548 1.155 . . . . 0.0 109.267 -170.265 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 47.6 mt -85.54 156.12 20.9 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.44 1.088 . . . . 0.0 109.341 -166.674 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.434 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 76.0 m -107.81 130.5 54.97 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.488 1.117 . . . . 0.0 108.239 176.336 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 17.0 p90 -121.42 151.82 39.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 111.036 -176.804 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 14.9 ptpt -132.75 148.02 52.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.559 1.162 . . . . 0.0 109.289 171.264 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 83.8 mtp -112.37 138.04 49.67 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.559 1.162 . . . . 0.0 111.014 -176.299 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 93.6 m-85 -114.97 164.33 14.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 111.03 174.475 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 66.3 mtt -117.33 142.96 46.46 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.454 1.096 . . . . 0.0 111.004 164.09 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 93.0 mmm -47.8 -31.32 4.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 110.967 -172.637 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 48.4 t -62.39 -77.3 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.421 1.075 . . . . 0.0 110.044 171.099 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.6 t0 -86.17 83.98 7.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.611 1.194 . . . . 0.0 109.278 -173.545 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.515 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.33 -19.14 54.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 175.347 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 88.9 m -73.16 -45.97 53.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.463 -171.668 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.5 mm -124.76 124.41 25.56 Favored Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.14 . . . . 0.0 109.36 -174.913 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 66.4 Cg_endo -71.99 157.77 53.91 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.484 1.781 . . . . 0.0 111.084 178.816 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 29.1 m -114.7 -20.75 5.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.144 . . . . 0.0 109.305 -161.421 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 32.2 mtpt -147.56 143.0 27.46 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.459 1.099 . . . . 0.0 109.318 174.624 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -143.72 140.64 30.1 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.499 1.124 . . . . 0.0 110.253 179.15 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -168.98 -163.72 23.48 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.461 1.101 . . . . 0.0 110.913 -175.498 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.633 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 34.9 m -105.04 155.03 19.35 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 108.296 -1.001 . . . . 0.0 108.296 -179.247 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.459 HD13 ' HD3' ' A' ' 43' ' ' PRO . 13.0 tt -159.85 161.81 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.592 1.182 . . . . 0.0 109.256 169.004 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 24.6 p-10 -89.43 -48.83 7.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.425 1.078 . . . . 0.0 109.319 -179.402 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.2 t -114.52 128.06 71.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.335 -178.277 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.5 t -70.14 123.18 88.33 Favored Pre-proline 0 C--N 1.324 -0.538 0 O-C-N 124.517 1.136 . . . . 0.0 108.238 -173.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.459 ' HD3' HD13 ' A' ' 39' ' ' ILE . 53.7 Cg_endo -71.18 139.62 35.77 Favored 'Trans proline' 0 C--N 1.359 1.086 0 O-C-N 124.603 1.843 . . . . 0.0 111.126 -178.792 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.46 156.57 39.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 109.253 -178.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 96.6 m-20 -74.55 143.61 44.42 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -173.835 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.1 p -110.25 177.32 4.74 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.502 1.126 . . . . 0.0 109.951 176.916 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.1 mt -76.62 -26.66 55.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.286 -177.751 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.0 mt -95.51 -49.08 5.56 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 -172.009 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 30.7 m -124.01 144.41 33.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.14 . . . . 0.0 109.301 -175.501 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.6 tttt -106.06 145.59 31.22 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 109.29 179.504 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.8 m-85 -116.44 127.1 54.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 111.037 -178.38 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 60.4 t -123.68 128.93 74.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.411 1.069 . . . . 0.0 109.256 174.423 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.434 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 14.6 m -121.34 159.65 25.64 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.5 1.125 . . . . 0.0 108.387 -179.342 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.1 p -157.08 149.95 23.59 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.567 1.167 . . . . 0.0 108.342 176.223 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 49.6 p-10 -105.17 33.05 3.84 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.556 1.16 . . . . 0.0 109.338 -159.044 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.423 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 60.4 p -135.29 170.73 15.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 110.37 174.407 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 50.1 m-20 -80.61 139.41 36.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.33 -172.36 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 75.1 mtp180 53.18 35.64 20.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.285 173.24 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.423 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 25.4 p -88.54 -30.51 19.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 108.338 -176.295 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 52.0 p-10 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.536 1.147 . . . . 0.0 109.318 -179.317 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 0' ' ' MET . . . . . . . . . . . . . 4.2 mpp? . . . . . 0 N--CA 1.452 -0.371 0 CA-C-O 120.41 0.148 . . . . 0.0 111.015 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.437 HD13 ' OD1' ' A' ' 57' ' ' ASP . 0.1 OUTLIER -65.81 176.87 1.43 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.58 1.175 . . . . 0.0 109.249 -175.104 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 56.4 pttt -130.06 133.37 46.66 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.517 1.136 . . . . 0.0 109.3 175.284 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.647 ' SG ' ' SG ' ' A' ' 38' ' ' CYS . 56.2 m -128.02 166.66 17.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.39 1.056 . . . . 0.0 108.208 179.167 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 80.0 m-20 -95.61 139.98 31.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 109.426 -177.755 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 31.3 mmmt -87.04 -178.76 6.34 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.542 1.152 . . . . 0.0 109.353 176.003 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 50.2 tp -49.64 -39.74 37.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.581 1.176 . . . . 0.0 109.314 177.571 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 91.0 t -74.42 118.38 69.41 Favored Pre-proline 0 C--N 1.323 -0.547 0 O-C-N 124.545 1.153 . . . . 0.0 109.383 171.804 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 56.8 Cg_endo -80.04 -2.94 12.43 Favored 'Trans proline' 0 C--N 1.358 1.067 0 O-C-N 124.573 1.828 . . . . 0.0 111.031 -166.952 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 43.2 pt -113.85 21.39 6.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.446 1.091 . . . . 0.0 109.299 179.571 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -142.48 129.86 21.16 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.537 1.148 . . . . 0.0 109.369 179.052 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 56.1 p90 -117.38 153.02 33.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 110.973 174.269 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 96.4 mttt -125.2 150.31 47.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.39 1.057 . . . . 0.0 109.302 174.283 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 72.2 m -74.99 138.81 42.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 0.0 110.354 176.48 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 93.9 m -70.59 155.8 92.87 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.395 1.06 . . . . 0.0 108.34 -176.603 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.451 ' HD2' ' HB2' ' A' ' 38' ' ' CYS . 97.6 Cg_endo -70.98 156.91 59.32 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.478 1.778 . . . . 0.0 111.009 173.641 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 88.8 tt0 -56.94 130.63 46.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.61 1.194 . . . . 0.0 110.364 -177.697 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 96.62 -14.79 63.74 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.624 1.202 . . . . 0.0 111.038 175.639 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.428 ' CG ' ' HG2' ' A' ' 15' ' ' PRO . 2.7 mptp? -95.86 148.79 22.24 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.512 0.772 . . . . 0.0 109.279 177.593 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 20.6 t-20 -135.0 -47.53 0.73 Allowed 'General case' 0 N--CA 1.451 -0.382 0 O-C-N 124.439 1.087 . . . . 0.0 109.34 -168.48 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 39.1 mt -87.41 159.34 18.73 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.564 1.165 . . . . 0.0 109.396 -165.76 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.431 ' O ' ' HA ' ' A' ' 53' ' ' CYS . 72.8 m -108.38 130.85 55.2 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.579 1.175 . . . . 0.0 108.307 176.894 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.406 ' HA ' ' O ' ' A' ' 52' ' ' VAL . 18.0 p90 -123.58 152.33 41.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 110.929 -178.345 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 16.1 ptpt -132.18 148.96 52.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 109.344 171.1 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 81.8 mtp -112.47 137.14 51.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 111.013 -175.573 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 92.3 m-85 -114.72 166.18 12.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.65 1.219 . . . . 0.0 110.962 174.7 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 67.3 mtt -117.38 141.58 48.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.083 . . . . 0.0 111.029 164.195 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 92.3 mmm -47.69 -31.01 4.25 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.564 1.165 . . . . 0.0 111.023 -172.738 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . . . . . . . . . 47.2 t -64.93 -67.43 0.44 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.145 . . . . 0.0 109.997 172.937 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 61.8 t0 -93.62 82.9 4.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 109.201 -174.559 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.501 HD12 ' HA ' ' A' ' 30' ' ' LEU . 0.0 OUTLIER -78.84 -18.37 54.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.367 175.301 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' THR . . . . . . . . . . . . . 93.6 m -73.72 -45.75 50.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.392 1.057 . . . . 0.0 110.409 -172.213 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 39.2 mm -125.5 125.17 25.08 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.38 1.05 . . . . 0.0 109.234 -174.69 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 68.8 Cg_endo -72.03 159.06 51.11 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.367 1.72 . . . . 0.0 111.093 178.831 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 32.2 m -115.16 -20.09 6.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.445 1.091 . . . . 0.0 109.223 -163.809 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 33.7 mtpt -148.44 147.22 28.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 109.346 175.788 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -144.84 144.88 31.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.115 . . . . 0.0 110.219 178.126 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -172.44 -164.73 28.42 Favored Glycine 0 CA--C 1.528 0.896 0 O-C-N 124.483 1.114 . . . . 0.0 110.932 -177.18 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.647 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 8.1 m -108.33 155.57 20.38 Favored 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.293 -1.003 . . . . 0.0 108.293 -179.722 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.478 HD13 ' HD3' ' A' ' 43' ' ' PRO . 14.5 tt -159.96 161.17 1.55 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.491 1.119 . . . . 0.0 109.339 171.89 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 25.3 p-10 -88.75 -48.67 7.34 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.415 1.072 . . . . 0.0 109.349 -177.717 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 64.1 t -114.61 127.79 71.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.525 1.14 . . . . 0.0 109.275 -179.164 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.5 t -69.73 122.36 85.6 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.453 1.095 . . . . 0.0 108.26 -173.779 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.478 ' HD3' HD13 ' A' ' 39' ' ' ILE . 50.4 Cg_endo -70.79 138.13 33.89 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.522 1.801 . . . . 0.0 110.931 -178.634 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -70.0 156.23 39.44 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 -179.091 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' ASN . . . . . . . . . . . . . 93.7 m-20 -73.51 142.6 46.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.554 1.159 . . . . 0.0 109.378 -174.082 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 93.9 p -110.82 176.67 4.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.961 178.731 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 96.3 mt -76.36 -25.56 54.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.577 1.173 . . . . 0.0 109.242 -176.393 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 97.1 mt -96.1 -49.25 5.33 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.452 1.095 . . . . 0.0 109.416 -172.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 29.4 m -124.23 146.12 30.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.093 . . . . 0.0 109.318 -175.287 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 86.7 tttt -106.33 146.07 30.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.446 1.091 . . . . 0.0 109.332 178.754 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 98.9 m-85 -117.45 127.45 54.02 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.543 1.152 . . . . 0.0 110.961 -178.51 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . 0.406 ' O ' ' HA ' ' A' ' 22' ' ' TYR . 60.9 t -124.23 128.29 73.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 174.766 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . 0.431 ' HA ' ' O ' ' A' ' 21' ' ' CYS . 18.5 m -120.27 160.6 22.65 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 108.412 -178.682 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 4.6 p -157.34 148.94 22.11 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.58 1.175 . . . . 0.0 108.271 177.485 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 50.6 p-10 -104.78 33.08 3.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.566 1.166 . . . . 0.0 109.294 -159.571 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.403 ' OG1' ' HB3' ' A' ' 59' ' ' CYS . 73.9 p -135.53 172.4 13.07 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.621 1.2 . . . . 0.0 110.425 174.898 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.437 ' OD1' HD13 ' A' ' 1' ' ' LEU . 43.9 m-20 -80.07 139.9 36.71 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.448 1.093 . . . . 0.0 109.318 -173.896 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' ARG . . . . . . . . . . . . . 77.0 mtp180 52.29 35.26 16.6 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.135 . . . . 0.0 110.294 170.874 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.403 ' HB3' ' OG1' ' A' ' 56' ' ' THR . 16.6 p -87.87 -30.01 20.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 108.32 -177.474 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.9 p-10 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 -178.453 . . . . . . . . 0 0 . 1 stop_ save_