data_1nh5_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 1nh5 _Structure_validation_residue.Date_analyzed 2016-10-06 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 ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.315 -0.624 . . . . 10.0 109.315 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -144.32 143.62 31.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 10.0 109.24 -179.525 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 157.28 -157.58 28.2 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.461 1.101 . . . . 10.0 111.003 -177.196 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 13.1 m-85 -97.46 118.14 64.68 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.541 0.789 . . . . 10.0 110.974 178.265 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 131.19 14.06 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.472 1.775 . . . . 10.0 110.985 171.47 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 34.1 m -138.67 130.65 37.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 10.0 109.263 176.005 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -174.61 -70.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.105 . . . . 10.0 109.332 177.215 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 11.7 p -79.35 -35.79 40.37 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.122 . . . . 10.0 109.963 -174.793 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.3 -19.74 55.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 10.0 109.353 178.364 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 87.0 -80.51 1.73 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.492 1.12 . . . . 10.0 110.979 177.264 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 6.7 m -120.15 80.31 1.58 Allowed 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.328 -0.99 . . . . 10.0 108.328 -177.66 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.413 ' NZ ' ' HG1' ' A' ' 56' ' ' THR . 0.0 OUTLIER 69.66 -178.22 0.22 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.529 1.143 . . . . 10.0 109.31 159.93 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -140.14 133.99 30.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 10.0 109.356 162.597 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 18.7 p -79.72 78.78 6.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 10.0 109.996 -178.185 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.3 p -60.35 142.34 54.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 10.0 108.325 178.148 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 49.3 t -99.13 -16.79 6.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.109 . . . . 10.0 109.289 -179.34 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -164.88 161.12 20.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 10.0 109.313 -168.187 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 76.4 m-20 -66.11 -40.21 90.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 10.0 109.262 -172.636 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.2 p-10 -64.39 -34.85 79.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 10.0 109.308 179.619 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 24.9 t80 -68.82 -28.93 67.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 10.0 111.004 -175.495 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.7 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 14.6 t -77.93 -54.54 6.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 10.0 108.313 172.114 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 38.8 t70 -60.62 -42.45 96.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 10.0 109.302 -160.349 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 3.3 p30 -61.66 -30.35 70.67 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.467 1.104 . . . . 10.0 109.282 -176.276 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 19.5 tt0 -87.55 -28.74 21.78 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.125 . . . . 10.0 110.274 -176.17 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 0.989 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 85.6 m -72.59 -54.77 8.21 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 10.0 108.291 -178.225 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.42 -17.69 60.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 10.0 109.31 -158.252 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 18.8 ptt? -69.62 -22.34 63.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 10.0 111.008 -171.289 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.2 tmtp? -160.35 -55.08 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 10.0 109.285 -168.918 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 68.2 mmtt -64.28 -44.73 90.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 10.0 109.284 -164.804 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -149.07 -176.27 5.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 10.0 109.317 -159.307 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 27.9 p -85.97 -29.61 23.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 10.0 109.965 175.265 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -160.66 -162.81 12.91 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.509 1.131 . . . . 10.0 110.976 173.749 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -178.15 166.61 36.79 Favored Glycine 0 CA--C 1.53 0.992 0 N-CA-C 110.99 -0.844 . . . . 10.0 110.99 171.564 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -144.74 176.14 9.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 0.768 . . . . 10.0 109.588 164.614 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 42.6 t -102.7 106.79 17.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.429 1.081 . . . . 10.0 108.336 -170.222 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 40.9 t80 -108.86 123.41 49.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 10.0 110.96 -179.046 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 42.69 51.93 5.0 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.452 1.095 . . . . 10.0 109.278 177.062 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 29.8 ttp 54.64 43.32 30.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 10.0 110.987 175.929 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 14.8 m -151.41 136.07 17.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 10.0 110.022 168.592 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.989 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 36.3 t -73.5 95.78 2.31 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.527 1.142 . . . . 10.0 108.342 -169.386 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 53.0 t80 -79.73 95.55 6.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 10.0 110.998 176.075 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . 0.497 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 81.5 m -86.93 152.5 22.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 10.0 108.275 -175.583 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 37.9 mt-10 -131.36 121.91 25.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 10.0 110.3 -161.357 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 80.03 68.98 1.43 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.44 1.088 . . . . 10.0 111.023 178.796 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.6 mp -97.42 159.25 31.6 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.507 0.769 . . . . 10.0 109.264 176.165 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 153.93 42.14 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.504 1.792 . . . . 10.0 111.0 162.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.5 pt-20 -67.91 -21.82 65.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.451 1.094 . . . . 10.0 110.314 -162.293 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 25.3 p-10 -68.43 -30.31 69.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 10.0 109.298 -176.608 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -89.5 86.7 6.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.147 . . . . 10.0 109.313 -179.606 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.73 151.32 42.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 10.0 109.322 -179.083 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 30.4 m -136.04 163.6 33.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 10.0 109.329 -178.53 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 9.2 t -103.27 153.24 20.61 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.494 1.121 . . . . 10.0 110.019 165.121 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.2 p-10 -132.02 30.06 4.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 10.0 109.313 160.145 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.4 p -112.46 42.49 1.81 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 10.0 109.962 -162.801 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.63 55.37 6.45 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 10.0 109.307 162.607 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.413 ' HG1' ' NZ ' ' A' ' 12' ' ' LYS . 22.6 m 60.7 55.13 3.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.466 1.104 . . . . 10.0 110.403 169.275 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 18.9 p-10 -75.06 -26.7 59.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.115 . . . . 10.0 109.287 165.259 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 3.1 mt . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 10.0 109.281 172.317 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 61.4 tttp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -143.36 148.31 36.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 10.0 109.31 -171.302 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 153.86 -165.45 31.62 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.475 1.109 . . . . 10.0 111.033 175.39 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -95.89 116.28 66.12 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.477 0.751 . . . . 10.0 111.025 174.339 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 128.62 11.62 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.496 1.787 . . . . 10.0 111.022 -176.641 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 30.1 m -137.33 125.18 31.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 10.0 109.323 -177.879 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -170.94 -75.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 10.0 109.316 176.807 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 51.3 p -74.85 -36.61 62.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.434 1.084 . . . . 10.0 110.002 -167.583 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -85.1 -20.11 30.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 10.0 109.284 -176.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 88.02 -79.68 1.7 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.451 1.095 . . . . 10.0 111.012 -174.805 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 61.6 m -114.99 76.73 1.01 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.253 -1.017 . . . . 10.0 108.253 -170.451 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 78.81 145.87 0.09 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.124 . . . . 10.0 109.308 151.811 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 13.1 mt -68.72 -19.78 64.37 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.118 . . . . 10.0 109.297 175.48 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 17.9 m 59.43 55.99 3.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 10.0 109.982 170.573 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.3 p -73.18 151.37 41.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 10.0 108.336 -179.727 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.4 t -128.4 17.05 2.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 10.0 109.336 172.044 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -165.28 154.83 12.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 10.0 109.308 -176.01 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 72.4 m-20 -73.92 -46.89 41.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 10.0 109.301 -170.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 9.0 p-10 -62.94 -33.79 76.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.142 . . . . 10.0 109.272 -177.744 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 54.6 t80 -65.82 -33.05 74.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 10.0 110.998 -176.523 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.492 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 16.4 t -76.49 -53.09 8.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.105 . . . . 10.0 108.316 175.65 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 20.4 t70 -51.67 -49.1 63.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.439 1.087 . . . . 10.0 109.288 -166.373 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 4.8 p30 -69.28 -31.31 69.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.12 . . . . 10.0 109.297 -171.516 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 -93.47 -12.59 29.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 10.0 110.304 -168.32 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 1.101 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 98.6 m -77.3 -47.98 18.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 10.0 108.291 170.213 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.6 ptmt -75.3 -18.86 59.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.453 1.096 . . . . 10.0 109.265 -163.928 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 21.7 ptt? -65.65 -25.37 67.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.142 . . . . 10.0 111.011 -171.116 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 34.8 ttmt -160.0 -60.24 0.06 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 10.0 109.301 -172.29 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.6 mmtp -64.56 -39.85 94.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 10.0 109.27 -159.394 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -148.59 -171.36 3.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 10.0 109.328 -164.116 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 3.3 p -88.47 -29.26 20.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 10.0 110.012 174.837 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -178.67 -157.39 19.18 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.447 1.092 . . . . 10.0 111.035 -178.764 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 149.44 -163.18 29.21 Favored Glycine 0 CA--C 1.53 0.976 0 N-CA-C 111.007 -0.837 . . . . 10.0 111.007 168.327 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 55.9 t-80 -145.92 160.5 41.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 0.743 . . . . 10.0 109.591 -168.35 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 39.9 t -93.5 106.29 18.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 10.0 108.241 -177.027 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 57.6 t80 -115.34 129.61 56.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 10.0 111.032 -179.365 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 43.81 54.84 5.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.112 . . . . 10.0 109.322 -178.496 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 3.6 mpp? 52.08 32.53 10.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.155 . . . . 10.0 111.017 175.893 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 14.6 m -144.26 128.25 17.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 10.0 109.993 179.601 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 1.101 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 42.2 t -74.72 95.0 2.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 10.0 108.278 -168.87 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 70.5 t80 -73.23 91.36 1.67 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 10.0 111.022 174.205 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . 0.582 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 73.6 m -86.09 152.94 22.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 10.0 108.281 -175.068 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 31.5 mt-10 -136.63 125.03 23.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 10.0 110.272 -164.566 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 92.5 52.32 2.18 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.509 1.13 . . . . 10.0 111.02 178.131 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 4.1 mp -89.84 159.29 43.45 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.48 0.753 . . . . 10.0 109.282 -179.161 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 156.55 43.07 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.5 1.79 . . . . 10.0 110.993 160.274 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -82.92 -2.99 56.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 10.0 110.319 -162.53 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 28.4 p-10 -82.6 -16.66 47.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 10.0 109.345 178.345 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.26 127.47 32.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.13 . . . . 10.0 109.324 -172.847 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 28.4 tptp -76.15 118.26 18.71 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 10.0 109.306 174.435 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 4.0 m -123.2 164.26 21.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 10.0 109.282 174.491 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 11.0 t -114.13 155.3 26.28 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 10.0 110.025 162.205 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.6 p-10 -135.44 32.53 3.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 10.0 109.29 166.144 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 5.7 p -125.03 59.87 1.22 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 10.0 109.994 -162.795 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 54.32 54.14 9.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 10.0 109.31 174.216 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 6.6 m 72.05 -64.77 0.38 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 10.0 110.398 178.439 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' ASN . . . . . 0.484 ' O ' ' CG ' ' A' ' 57' ' ' ASN . 0.0 OUTLIER 71.18 -0.44 3.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 10.0 109.303 166.733 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 10.0 109.328 -168.13 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 17.1 ttmm . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.306 -0.627 . . . . 10.0 109.306 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 42.9 m-20 -125.22 137.75 54.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.552 1.157 . . . . 10.0 109.314 -179.768 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 166.9 -154.63 25.18 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.499 1.124 . . . . 10.0 110.989 -175.871 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 88.6 m-85 -114.56 100.85 53.81 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.537 0.786 . . . . 10.0 110.98 177.39 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 144.33 30.0 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.47 1.774 . . . . 10.0 110.995 -169.06 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.8 m -139.36 134.11 39.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 10.0 109.292 170.252 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -170.4 -70.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 10.0 109.283 174.038 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 96.4 p -84.17 -26.5 28.76 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 10.0 109.977 -178.834 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.64 -21.52 19.98 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.552 1.158 . . . . 10.0 109.265 -169.367 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 78.66 -68.18 3.04 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.504 1.127 . . . . 10.0 111.002 177.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 27.8 m -109.82 168.06 9.7 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.286 -1.005 . . . . 10.0 108.286 -179.123 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -72.13 160.71 31.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 10.0 109.313 -172.241 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -91.04 122.46 33.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 10.0 109.269 176.428 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 78.1 p -77.55 95.13 4.46 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.098 . . . . 10.0 109.982 178.835 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 30.2 p -72.06 147.99 46.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 10.0 108.307 -178.31 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 35.6 m -116.51 -4.61 11.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 10.0 109.331 172.89 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -171.35 157.63 5.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 10.0 109.262 -171.487 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 70.8 m-20 -70.23 -40.15 74.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 10.0 109.303 -172.788 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.2 p-10 -66.51 -32.82 74.41 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.541 1.15 . . . . 10.0 109.301 178.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 45.1 t80 -78.1 -23.39 47.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 10.0 110.999 -175.408 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 15.9 t -75.25 -55.77 5.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 10.0 108.258 167.534 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 24.8 t70 -58.44 -48.73 79.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 10.0 109.275 -163.857 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 30.1 p-10 -63.73 -30.57 71.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 10.0 109.314 -174.431 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 45.7 tt0 -82.85 -22.83 33.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 10.0 110.286 -176.503 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 1.044 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 95.9 m -79.55 -48.17 14.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.445 1.091 . . . . 10.0 108.334 177.811 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -80.69 -12.79 59.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 10.0 109.287 -163.323 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 23.9 ptt? -57.5 -26.62 61.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.099 . . . . 10.0 111.01 -175.742 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 40.5 ttmt -158.79 -58.45 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 10.0 109.261 -176.042 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 28.7 mmtp -67.18 -47.55 70.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 10.0 109.29 -161.832 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -123.24 -176.58 3.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 10.0 109.309 -159.925 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 59.7 p -94.76 -32.7 13.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 10.0 110.001 169.452 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -157.38 -167.15 18.02 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.484 1.115 . . . . 10.0 110.992 178.767 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -176.81 167.49 38.91 Favored Glycine 0 CA--C 1.53 0.985 0 N-CA-C 110.984 -0.846 . . . . 10.0 110.984 175.187 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -145.14 161.66 38.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 0.751 . . . . 10.0 109.59 172.457 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 43.3 t -95.45 106.19 18.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 10.0 108.279 -170.045 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 11.0 t80 -87.85 160.61 17.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.13 . . . . 10.0 111.022 167.837 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -55.89 -32.43 63.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 10.0 109.313 -169.135 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 21.6 mmt -77.03 -52.74 8.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.554 1.159 . . . . 10.0 111.021 -176.57 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 63.1 m -168.05 173.22 8.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 10.0 109.991 -164.115 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 1.044 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 39.0 t -64.01 111.14 2.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 10.0 108.293 175.274 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 90.5 t80 -89.62 102.2 14.88 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 10.0 111.001 172.106 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 96.8 m -88.19 153.81 20.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 10.0 108.324 -170.357 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 48.5 mt-10 -137.73 137.84 38.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 10.0 110.317 -169.249 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 80.92 39.23 13.69 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.483 1.115 . . . . 10.0 110.988 -179.692 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 6.2 mt -77.83 152.92 80.45 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.475 0.75 . . . . 10.0 109.302 173.505 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 156.74 42.88 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.489 1.784 . . . . 10.0 110.996 162.302 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 46.2 mt-10 -79.51 -11.91 59.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 10.0 110.291 -164.927 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 28.8 p-10 -73.55 -22.38 60.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 10.0 109.336 -178.423 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -80.87 129.27 34.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.145 . . . . 10.0 109.332 -179.444 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 14.8 tmtt? -79.24 132.26 36.44 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.521 1.138 . . . . 10.0 109.27 178.751 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.8 m -127.32 151.13 33.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.455 1.097 . . . . 10.0 109.318 -179.214 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 24.8 t -91.7 154.17 19.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 10.0 109.994 161.327 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.6 p-10 -130.5 33.02 4.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.128 . . . . 10.0 109.309 159.883 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.6 p -123.82 48.0 1.95 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.148 . . . . 10.0 110.038 -168.031 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 59.73 40.56 19.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 10.0 109.253 164.733 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 91.7 m 55.64 70.76 0.6 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 10.0 110.389 170.513 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 9.8 p30 -88.43 -13.42 40.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 10.0 109.312 -175.069 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 29.5 mt . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 10.0 109.307 179.311 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 16.2 pttm . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.312 -0.625 . . . . 10.0 109.312 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 23.1 m-20 -133.63 152.7 51.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 10.0 109.309 -172.598 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 155.24 -153.71 24.98 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.501 1.125 . . . . 10.0 110.972 176.948 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 25.3 m-85 -107.46 111.55 62.9 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.53 0.782 . . . . 10.0 111.05 178.082 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 139.97 24.91 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.503 1.791 . . . . 10.0 110.98 177.731 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.2 m -135.38 129.76 49.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.566 1.166 . . . . 10.0 109.253 172.497 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -176.0 -71.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 10.0 109.319 179.492 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.2 p -81.84 -32.11 31.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.566 1.166 . . . . 10.0 109.995 -172.162 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 2.9 ptpt -77.33 -24.02 50.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 10.0 109.333 178.146 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 92.22 -73.42 1.49 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.496 1.123 . . . . 10.0 111.046 -174.926 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 88.6 m -135.8 88.13 2.37 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.276 -1.009 . . . . 10.0 108.276 -173.15 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.5 mptt 72.01 154.68 0.14 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.137 . . . . 10.0 109.29 166.326 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 12.3 tp -96.07 -29.29 14.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.132 . . . . 10.0 109.332 -173.553 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 27.4 m 55.22 76.39 0.26 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 10.0 109.977 -175.654 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 25.6 p -64.49 147.07 53.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 10.0 108.304 -177.306 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 54.6 t -100.09 -22.04 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 10.0 109.296 175.816 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -168.6 165.07 12.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.157 . . . . 10.0 109.293 -166.511 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 69.6 m-20 -67.5 -45.89 74.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 10.0 109.304 -173.444 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 17.1 p-10 -67.73 -38.05 83.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 10.0 109.303 -178.029 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 39.7 t80 -61.25 -37.73 84.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 10.0 111.012 -179.532 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 9.9 t -67.09 -61.04 2.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 10.0 108.313 173.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 25.9 t0 -57.28 -47.75 80.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 10.0 109.266 -163.154 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.4 p-10 -66.46 -28.88 68.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.12 . . . . 10.0 109.304 -172.57 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 41.2 tt0 -86.27 -27.3 24.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.136 . . . . 10.0 110.288 -174.463 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 1.24 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 81.5 m -73.43 -50.47 21.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 10.0 108.298 173.458 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 11.6 ptmt -79.28 -8.36 59.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 10.0 109.361 -166.371 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 27.9 ttm -53.54 -41.07 66.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 10.0 110.963 171.306 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.1 tmtp? -164.81 -53.15 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 10.0 109.266 -157.204 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 65.9 mmtt -64.19 -43.47 95.0 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 10.0 109.273 -165.295 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -148.1 -174.19 4.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 10.0 109.308 -161.036 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 23.7 m -88.25 -32.92 18.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.572 1.17 . . . . 10.0 110.042 174.923 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -154.2 -167.98 17.05 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.501 1.125 . . . . 10.0 111.015 178.534 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -176.16 164.52 34.5 Favored Glycine 0 CA--C 1.53 1.018 0 N-CA-C 110.997 -0.841 . . . . 10.0 110.997 171.253 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 63.9 t-80 -141.72 156.72 45.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 0.765 . . . . 10.0 109.626 169.379 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 40.9 t -87.09 112.88 22.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 10.0 108.301 -172.071 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 8.4 t80 -103.03 161.86 13.41 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.147 . . . . 10.0 111.018 169.785 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -56.51 -34.84 67.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 10.0 109.312 -170.578 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 19.8 mmt -72.48 -46.4 55.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 10.0 110.992 -177.777 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 177.38 -179.43 0.22 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 10.0 110.005 -177.415 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 1.24 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 41.0 t -58.96 107.27 0.51 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 10.0 108.275 175.217 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 86.0 t80 -79.47 97.11 6.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 10.0 110.998 168.651 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . 0.452 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 86.8 m -85.31 155.34 21.39 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 10.0 108.295 -172.702 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -133.65 120.67 20.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 10.0 110.334 -162.546 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 80.86 67.42 1.55 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.523 1.139 . . . . 10.0 111.037 175.736 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.3 mp -95.65 158.93 33.62 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.483 0.754 . . . . 10.0 109.296 176.904 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 153.85 41.95 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.538 1.81 . . . . 10.0 111.04 159.722 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 11.1 pt-20 -66.39 -23.16 66.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 10.0 110.319 -162.918 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 24.6 p-10 -70.63 -31.07 67.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 10.0 109.305 -172.102 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -87.35 77.21 8.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 10.0 109.311 -175.941 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.8 151.13 26.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 10.0 109.309 -169.634 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 11.8 m -130.23 162.03 38.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 10.0 109.297 -177.411 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 19.6 t -94.11 153.56 18.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.434 1.083 . . . . 10.0 109.975 162.903 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -130.97 32.5 4.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.107 . . . . 10.0 109.292 160.707 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.5 p -127.0 31.88 5.2 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.495 1.122 . . . . 10.0 109.987 -164.764 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 57.2 55.37 5.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 10.0 109.303 162.759 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 26.0 m 62.34 82.6 0.17 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 10.0 110.347 170.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 10.1 p30 -102.75 -9.04 20.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 10.0 109.279 165.513 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 2.6 mp . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 10.0 109.334 -177.961 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 87.5 tttt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.311 -0.626 . . . . 10.0 109.311 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 5.3 m-20 -145.23 150.96 37.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 10.0 109.266 -179.342 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 159.46 -161.58 32.26 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.517 1.136 . . . . 10.0 110.983 -179.308 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 11.4 m-85 -98.23 118.43 63.57 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.49 0.759 . . . . 10.0 110.97 176.092 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 135.56 19.29 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.509 1.794 . . . . 10.0 111.017 176.849 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 29.2 m -141.19 141.72 30.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 10.0 109.286 171.722 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -166.12 -74.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 10.0 109.283 175.421 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 58.4 p -87.58 -31.86 19.63 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.459 1.099 . . . . 10.0 109.991 -176.248 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 2.0 ptpt -73.85 -24.91 59.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 10.0 109.301 -175.541 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 79.71 -75.99 2.06 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.505 1.128 . . . . 10.0 110.957 179.573 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -110.0 71.81 0.77 Allowed 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.315 -0.994 . . . . 10.0 108.315 -174.287 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 70.0 177.66 0.26 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 10.0 109.316 161.943 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -121.79 121.23 36.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 10.0 109.323 160.35 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 37.8 m -75.59 81.64 2.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 10.0 110.008 -172.47 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 17.0 p -60.88 143.72 54.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.103 . . . . 10.0 108.342 177.058 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 3.7 p -103.37 -11.29 9.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.134 . . . . 10.0 109.296 178.921 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -165.79 162.09 18.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 10.0 109.326 -171.14 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 71.4 m-80 -71.76 -42.44 67.21 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 10.0 109.317 -174.635 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 6.8 p30 -63.27 -34.59 78.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 10.0 109.315 178.709 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 50.0 t80 -72.27 -34.59 68.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 10.0 110.997 -176.904 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.413 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 8.5 t -66.04 -51.38 58.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 10.0 108.276 170.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 37.9 t70 -57.38 -49.19 76.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.566 1.166 . . . . 10.0 109.326 -162.691 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 3.7 p-10 -69.32 -30.32 68.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 10.0 109.3 -175.157 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 53.5 tt0 -80.17 -23.37 41.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 10.0 110.329 -174.733 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 0.975 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 85.9 m -70.48 -53.78 14.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 10.0 108.32 174.058 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.5 ptpt -81.22 -7.35 59.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 10.0 109.361 -170.035 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 4.9 tmm? -47.8 -36.5 11.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.116 . . . . 10.0 111.013 166.958 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 38.6 ttmt -146.01 -64.04 0.31 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.105 . . . . 10.0 109.259 -174.314 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 23.4 mtpt -78.98 -53.12 7.36 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.112 . . . . 10.0 109.269 -151.694 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -124.63 -173.27 2.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 10.0 109.311 -151.637 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 51.7 m -84.82 -30.74 24.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 10.0 109.953 176.559 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 173.17 -149.07 10.86 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.487 1.117 . . . . 10.0 110.989 -177.858 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 143.43 -162.41 27.63 Favored Glycine 0 CA--C 1.53 1.015 0 N-CA-C 110.978 -0.849 . . . . 10.0 110.978 162.938 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 55.5 m-70 -141.49 166.96 23.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 0.784 . . . . 10.0 109.609 -164.902 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 43.9 t -103.25 99.5 9.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 10.0 108.294 -171.43 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 6.0 t80 -117.6 134.83 54.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 10.0 111.033 -175.705 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' ALA . . . . . 0.446 ' O ' ' C ' ' A' ' 38' ' ' MET . . . 45.44 62.83 2.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 10.0 109.335 -177.475 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' MET . . . . . 0.446 ' C ' ' O ' ' A' ' 37' ' ' ALA . 19.9 ptt? 31.46 48.65 0.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 10.0 111.01 -176.274 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 49.9 m -151.84 133.81 14.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 10.0 110.018 175.6 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.975 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 48.9 t -71.89 96.35 1.67 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 10.0 108.296 -175.51 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 65.5 t80 -75.85 92.94 3.11 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.13 . . . . 10.0 110.957 173.784 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . 0.59 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 98.7 m -86.69 148.63 25.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 10.0 108.313 -172.124 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 96.7 mt-10 -119.25 129.65 55.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 10.0 110.285 -168.566 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 79.35 57.39 3.16 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.588 1.18 . . . . 10.0 111.044 179.787 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 21.5 mt -87.83 155.96 52.8 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.496 0.762 . . . . 10.0 109.288 -174.748 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 152.41 40.55 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.508 1.793 . . . . 10.0 110.966 176.308 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -75.9 -18.71 59.28 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 10.0 110.296 -165.038 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 3.8 p-10 -86.32 -10.08 55.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.101 . . . . 10.0 109.275 -172.936 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -83.8 139.68 32.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 10.0 109.344 -177.185 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 13.8 tmtt? -82.57 128.31 34.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.088 . . . . 10.0 109.316 171.107 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 12.2 m -133.24 158.16 42.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 10.0 109.301 -175.441 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 11.6 t -111.74 149.46 31.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.552 1.158 . . . . 10.0 109.97 164.87 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.1 p-10 -141.32 48.56 1.66 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.532 1.145 . . . . 10.0 109.28 171.081 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 16.3 p -130.31 33.67 4.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 10.0 110.016 -161.267 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 55.38 50.78 14.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.556 1.16 . . . . 10.0 109.338 175.044 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 96.5 m 59.72 70.72 0.62 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 10.0 110.37 167.313 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 8.4 p30 -84.8 -20.02 31.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 10.0 109.308 163.4 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 59.4 mt . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 10.0 109.329 176.937 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 13.6 ptmt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.308 -0.627 . . . . 10.0 109.308 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -145.27 148.16 33.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 10.0 109.31 179.146 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 157.66 -157.67 28.37 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.517 1.136 . . . . 10.0 111.012 -179.778 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 4.4 m-85 -100.89 109.91 59.39 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.47 0.747 . . . . 10.0 111.003 174.605 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 154.99 42.8 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.518 1.799 . . . . 10.0 111.036 -173.616 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 m -127.65 142.65 43.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 10.0 109.269 177.764 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -179.9 -71.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 10.0 109.324 167.864 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.6 p -80.73 -15.62 56.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 10.0 109.998 -149.209 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -123.57 16.49 9.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 10.0 109.309 174.826 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 85.22 -66.18 3.88 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.481 1.113 . . . . 10.0 111.031 -179.091 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 85.1 m -122.14 117.48 26.36 Favored 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 108.309 -0.997 . . . . 10.0 108.309 -176.584 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 24.0 mmtm 75.82 110.45 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 10.0 109.288 152.779 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 9.2 mp -67.63 109.93 3.5 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.505 1.128 . . . . 10.0 109.315 158.686 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 68.7 m -112.67 108.79 17.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 10.0 109.974 -168.556 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.7 p -68.24 154.89 40.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 10.0 108.291 174.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 27.8 m -129.53 17.28 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 10.0 109.309 176.332 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -169.47 154.91 5.9 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 10.0 109.296 -178.828 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 66.9 m-80 -62.08 -41.21 97.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.514 1.134 . . . . 10.0 109.275 -162.368 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.3 p30 -81.31 -25.45 36.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.474 1.108 . . . . 10.0 109.266 -172.293 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 52.9 t80 -61.52 -34.48 75.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 10.0 111.007 -158.514 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.403 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 44.8 t -59.45 -44.23 92.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 10.0 108.269 -176.515 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 27.1 t70 -61.17 -50.91 71.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 10.0 109.272 -164.511 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.5 p-10 -68.11 -39.06 82.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 10.0 109.321 179.445 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 62.8 tt0 -58.58 -36.7 74.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 10.0 110.315 -178.437 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 1.05 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 78.0 m -83.13 -51.71 7.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 10.0 108.294 -174.527 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 9.1 ptmm? -72.29 -24.43 61.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.111 . . . . 10.0 109.257 -160.601 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 20.2 ptt? -62.88 -25.39 68.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 10.0 110.996 -171.744 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.43 -57.39 0.09 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 10.0 109.327 -172.381 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 60.0 mmtt -62.07 -51.97 65.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 10.0 109.344 -162.443 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -137.79 -176.82 4.55 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.508 1.13 . . . . 10.0 109.301 -160.741 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 48.2 t -80.47 -36.25 33.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 10.0 110.005 174.426 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -156.43 -164.69 13.69 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.54 1.15 . . . . 10.0 110.949 178.718 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 174.19 163.88 28.29 Favored Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.012 -0.835 . . . . 10.0 111.012 175.796 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 69.1 t60 -143.57 150.07 38.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 0.745 . . . . 10.0 109.572 174.263 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 52.8 t -84.2 87.5 7.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 10.0 108.314 -171.335 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 79.1 t80 -67.1 151.0 48.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 10.0 110.969 162.204 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -58.52 -40.89 84.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 10.0 109.32 -160.353 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -73.96 -40.7 62.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.434 1.084 . . . . 10.0 110.949 -170.733 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.9 m -173.72 169.09 4.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.146 . . . . 10.0 109.995 -175.121 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 1.05 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 20.2 t -67.19 107.51 2.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 10.0 108.282 -173.091 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 74.7 t80 -79.08 97.89 6.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 10.0 111.03 170.171 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . 0.526 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 84.5 m -87.4 147.46 25.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 10.0 108.271 -175.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 44.9 mt-10 -128.63 123.75 34.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 10.0 110.307 -167.284 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 85.09 44.66 6.21 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.498 1.124 . . . . 10.0 111.022 -176.688 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 22.9 mt -73.64 157.66 87.29 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.533 0.784 . . . . 10.0 109.268 171.178 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 156.63 42.89 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.518 1.799 . . . . 10.0 111.002 167.95 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 46.8 mt-10 -71.33 -20.91 62.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 10.0 110.31 -166.701 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 19.1 p30 -82.68 -9.92 59.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 1.14 . . . . 10.0 109.283 -173.219 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -76.09 149.0 37.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 10.0 109.312 -176.854 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 29.4 tptp -101.44 124.29 46.87 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 10.0 109.324 -179.894 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 2.4 m -129.87 170.33 19.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 10.0 109.284 -179.073 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 15.3 t -114.44 156.36 24.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 10.0 109.993 144.79 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 43.9 p-10 -145.23 33.34 1.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 10.0 109.331 172.277 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 10.9 p -145.43 61.7 1.28 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 10.0 109.985 -172.517 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.64 48.27 16.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 10.0 109.291 178.93 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 57' ' ' ASN . 3.1 m 74.89 -74.24 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 10.0 110.404 168.074 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 56' ' ' THR . 7.8 p30 33.7 42.34 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 10.0 109.266 -168.1 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 8.4 mt . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 10.0 109.334 177.414 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 29.7 tptt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.316 -0.624 . . . . 10.0 109.316 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -149.23 142.53 25.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 10.0 109.369 -178.538 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 153.65 -141.25 8.15 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.51 1.131 . . . . 10.0 110.997 179.788 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 9.2 m-85 -108.05 102.87 47.92 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.514 0.773 . . . . 10.0 110.999 -178.662 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 149.42 36.75 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.45 1.763 . . . . 10.0 111.016 -167.333 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 1.9 p -143.88 124.69 9.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.446 1.091 . . . . 10.0 109.327 174.074 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -170.3 -73.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.11 . . . . 10.0 109.289 173.222 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.9 p -81.7 -21.36 38.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 10.0 109.984 -175.676 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.6 -12.46 27.42 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 10.0 109.305 -172.328 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 84.81 -67.74 3.63 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.537 1.148 . . . . 10.0 110.972 167.198 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 96.7 m -135.63 54.73 1.9 Allowed 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.268 -1.012 . . . . 10.0 108.268 -177.171 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 70.65 165.26 0.28 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 10.0 109.251 167.912 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 11.1 mp -74.64 -32.31 62.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.584 1.177 . . . . 10.0 109.304 164.452 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.436 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 1.4 m 72.46 -54.7 0.68 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 10.0 110.0 -172.174 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.436 ' SG ' ' O ' ' A' ' 14' ' ' SER . 0.6 OUTLIER 74.12 134.64 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.449 1.093 . . . . 10.0 108.263 160.127 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 6.6 p -135.38 14.97 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 10.0 109.276 177.666 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -165.65 150.0 8.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 10.0 109.337 -173.577 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 23.0 m120 -74.25 -43.92 55.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 10.0 109.312 -168.756 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 6.4 p30 -64.12 -36.24 83.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 10.0 109.282 -179.698 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 68.1 t80 -64.42 -33.46 75.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 10.0 110.971 -173.61 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.564 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 12.5 t -76.3 -58.61 3.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 10.0 108.31 172.292 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 25.4 t0 -60.43 -42.35 95.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 10.0 109.28 -158.717 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.0 p30 -60.3 -32.58 71.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.118 . . . . 10.0 109.336 -174.498 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 36.2 tt0 -88.75 -27.57 21.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 10.0 110.301 -175.248 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 0.733 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 97.2 m -62.23 -55.11 31.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.153 . . . . 10.0 108.298 172.665 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -75.2 -15.31 60.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 10.0 109.31 -168.825 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 53.1 ttm -50.59 -48.9 57.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 10.0 110.962 -174.03 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 19.6 pttp -172.14 -44.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.147 . . . . 10.0 109.267 -170.171 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 3.4 mmpt? -53.92 -45.42 71.17 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.54 1.15 . . . . 10.0 109.292 -177.288 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -143.28 -179.13 6.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 10.0 109.299 -163.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 19.4 m -82.3 -30.71 30.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 10.0 110.011 175.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 160.21 -173.12 36.79 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.545 1.153 . . . . 10.0 110.997 -175.424 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 154.35 -151.14 22.86 Favored Glycine 0 CA--C 1.531 1.05 0 N-CA-C 110.977 -0.849 . . . . 10.0 110.977 169.822 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 31.3 t60 -145.42 153.42 41.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.559 0.799 . . . . 10.0 109.569 -154.376 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 35.1 t -90.84 99.09 12.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 10.0 108.319 177.645 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 67.2 t80 -116.45 128.25 55.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 10.0 110.976 -171.335 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 43.97 52.17 6.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 10.0 109.304 172.773 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 9.5 tpt 56.98 39.81 29.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 10.0 110.983 173.354 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 74.9 m -156.68 145.19 19.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 10.0 110.015 165.188 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.733 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 35.4 t -78.41 99.29 6.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 10.0 108.289 -176.908 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 71.6 t80 -78.55 95.96 5.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.107 . . . . 10.0 111.018 176.355 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . 0.635 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 83.5 m -96.58 154.12 17.46 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.111 . . . . 10.0 108.264 -179.641 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 44.7 mt-10 -129.89 132.44 46.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.132 . . . . 10.0 110.316 -171.847 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 88.1 57.55 1.89 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.444 1.09 . . . . 10.0 111.02 179.656 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -89.03 158.3 47.22 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.542 0.79 . . . . 10.0 109.331 -178.747 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 156.34 42.77 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.521 1.801 . . . . 10.0 110.955 160.615 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 55.4 mm-40 -64.3 -31.45 72.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 10.0 110.303 -172.274 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 19.8 p30 -73.65 -19.41 60.85 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.541 1.151 . . . . 10.0 109.279 -172.497 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -86.1 93.24 8.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.127 . . . . 10.0 109.301 178.4 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 14.9 tmtt? -60.57 136.56 58.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 10.0 109.306 -177.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 4.5 m -120.89 145.54 27.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 10.0 109.3 177.108 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 4.0 t -82.55 160.9 22.47 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.513 1.133 . . . . 10.0 110.018 157.423 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 36.7 p-10 -147.25 34.71 0.89 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.477 1.111 . . . . 10.0 109.314 -179.455 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 10.9 p -161.45 71.12 0.37 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 10.0 110.009 -178.094 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 54.47 57.65 5.61 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 10.0 109.271 168.35 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.404 ' O ' ' C ' ' A' ' 57' ' ' ASN . 2.1 m 76.82 -69.94 0.14 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 10.0 110.37 169.913 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' ASN . . . . . 0.404 ' C ' ' O ' ' A' ' 56' ' ' THR . 6.8 p30 33.01 50.12 0.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 1.098 . . . . 10.0 109.3 -167.033 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 10.0 109.34 176.178 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 32.5 ttmt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.308 -0.627 . . . . 10.0 109.308 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -150.44 126.75 10.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 10.0 109.304 176.131 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 178.98 -158.59 22.88 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.475 1.11 . . . . 10.0 110.988 -168.452 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 83.0 m-85 -120.52 95.73 49.0 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.501 0.765 . . . . 10.0 111.01 -179.1 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 139.09 24.07 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.52 1.8 . . . . 10.0 111.026 -172.519 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 26.9 m -135.35 140.12 45.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 10.0 109.307 154.635 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -165.64 -73.53 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 10.0 109.289 177.074 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 89.1 p -82.47 -30.66 29.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 10.0 110.026 -178.395 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.44 -14.17 59.76 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 10.0 109.291 177.359 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 85.63 -66.38 3.78 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.526 1.141 . . . . 10.0 111.002 171.698 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 80.5 m -134.55 168.04 19.69 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 108.314 -0.995 . . . . 10.0 108.314 173.144 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -74.94 155.43 37.43 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 10.0 109.311 -168.65 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.0 mm? -88.14 -18.51 28.63 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.45 1.094 . . . . 10.0 109.318 -167.388 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 28.6 m 56.15 84.54 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 10.0 110.037 -175.059 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.5 p -63.76 149.58 46.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 10.0 108.317 -179.725 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.4 t -127.56 17.76 3.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.106 . . . . 10.0 109.292 168.347 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -163.49 154.67 16.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 10.0 109.284 -175.649 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 26.5 m120 -77.14 -48.47 17.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 10.0 109.285 -170.523 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 17.1 p-10 -64.2 -34.85 79.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 10.0 109.277 -176.07 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 69.2 t80 -59.49 -41.34 89.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 10.0 110.97 -178.598 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 35.1 t -72.44 -51.16 21.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 10.0 108.297 178.718 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 15.3 t70 -52.62 -58.37 7.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 10.0 109.262 -168.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.0 p30 -63.58 -33.74 76.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.575 1.172 . . . . 10.0 109.353 -172.701 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 18.7 tt0 -72.63 -29.15 63.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 10.0 110.31 -173.88 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 0.716 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 97.6 m -78.47 -54.07 6.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 10.0 108.293 178.805 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -75.14 -20.87 59.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 10.0 109.313 -158.246 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 23.0 ptt? -63.21 -27.21 69.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 10.0 111.015 -172.123 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.8 tmtp? -159.63 -56.51 0.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 10.0 109.286 -170.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 58.3 mmtt -59.24 -45.77 90.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 10.0 109.296 -165.876 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -140.3 -179.37 5.96 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.491 1.119 . . . . 10.0 109.309 -164.144 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 78.3 p -83.34 -35.88 24.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 10.0 109.992 170.421 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -150.47 -173.57 20.77 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.498 1.124 . . . . 10.0 111.024 -179.426 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 176.65 158.77 20.84 Favored Glycine 0 CA--C 1.53 0.999 0 N-CA-C 110.978 -0.849 . . . . 10.0 110.978 176.096 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 88.4 m-70 -144.55 157.48 44.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 0.78 . . . . 10.0 109.581 176.175 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 49.4 t -87.93 99.19 11.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 10.0 108.375 -174.645 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 38.0 t80 -79.41 158.18 27.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 10.0 110.992 168.827 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -54.81 -37.3 65.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 10.0 109.285 -164.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -74.6 -41.54 60.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 1.143 . . . . 10.0 110.976 -174.082 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 m -179.62 174.24 0.98 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 10.0 109.982 -165.248 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.716 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 44.2 t -68.22 115.87 8.18 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.542 1.151 . . . . 10.0 108.274 -178.316 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 27.2 t80 -96.59 99.93 11.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 10.0 111.016 174.583 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 79.6 m -83.36 148.23 27.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 10.0 108.305 -178.097 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.9 mt-10 -136.27 137.22 40.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 10.0 110.297 -166.253 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 70.43 68.71 1.56 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.447 1.092 . . . . 10.0 111.002 -170.838 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 16.7 mt -98.48 156.29 35.87 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.504 0.767 . . . . 10.0 109.28 -178.552 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 154.31 42.28 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.479 1.778 . . . . 10.0 111.006 162.506 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -80.04 -14.94 58.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 10.0 110.306 -164.394 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 28.3 p-10 -71.83 -25.61 62.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 10.0 109.321 -175.119 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -82.96 121.42 26.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.556 1.16 . . . . 10.0 109.316 -178.599 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -76.53 149.42 36.69 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 10.0 109.256 174.693 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 12.1 m -135.46 147.57 28.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 10.0 109.316 -169.397 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 4.9 t -82.78 153.72 25.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.564 1.165 . . . . 10.0 110.011 159.027 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.8 p-10 -152.85 38.35 0.52 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 10.0 109.331 174.573 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.5 p -153.01 62.83 0.78 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 1.106 . . . . 10.0 109.98 -174.727 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.47 55.34 6.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 10.0 109.331 173.051 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 3.8 m 78.54 -69.08 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 10.0 110.382 166.882 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 3.9 p-10 36.25 42.17 0.17 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 10.0 109.3 -169.094 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 3.2 mt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 10.0 109.288 -172.273 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 40.7 tptt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 -146.95 144.45 29.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 10.0 109.304 -176.796 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 151.25 -152.5 24.29 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.545 1.153 . . . . 10.0 110.994 -179.241 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 8.2 m-85 -100.93 115.89 64.73 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.48 0.753 . . . . 10.0 110.991 178.886 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 139.91 24.84 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.497 1.788 . . . . 10.0 111.034 -178.759 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 1.5 m -145.62 97.44 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 10.0 109.296 -170.663 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -159.62 -71.14 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 10.0 109.336 179.082 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 68.2 p -75.76 -30.27 59.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.125 . . . . 10.0 109.977 -177.755 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.13 -21.82 19.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.125 . . . . 10.0 109.326 -175.834 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 76.89 -75.65 1.68 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.53 1.144 . . . . 10.0 111.002 177.72 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 11.6 m -112.52 57.5 0.65 Allowed 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.337 -0.986 . . . . 10.0 108.337 -171.665 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.1 mptt 59.54 -174.71 0.1 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 10.0 109.316 174.747 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -141.89 149.81 40.72 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.508 1.13 . . . . 10.0 109.292 161.175 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 77.5 p -88.08 102.7 15.03 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.507 1.129 . . . . 10.0 110.013 -172.248 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.0 p -64.8 141.06 58.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 10.0 108.29 178.262 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 48.9 t -97.69 -19.14 6.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 10.0 109.323 -179.944 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -170.32 163.39 8.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 10.0 109.277 -166.868 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 70.7 m-20 -60.85 -46.75 89.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 10.0 109.297 -174.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 10.7 p-10 -65.15 -35.85 82.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 10.0 109.287 -177.29 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 30.9 t80 -65.27 -35.23 80.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 10.0 111.047 -174.846 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 26.1 t -73.02 -55.82 5.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 10.0 108.334 173.22 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 37.4 t0 -60.48 -46.99 88.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.163 . . . . 10.0 109.301 -161.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -63.31 -30.72 71.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 10.0 109.241 -175.737 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 51.6 tt0 -80.31 -35.49 35.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 10.0 110.332 -175.93 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 1.031 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 84.9 m -69.53 -49.36 55.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 10.0 108.309 179.848 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.9 ptpt -71.61 -17.01 62.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 10.0 109.327 -170.059 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 27.1 ttm -50.19 -41.39 49.46 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 10.0 110.974 179.239 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.6 tmmt? -165.1 -52.72 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 10.0 109.317 -164.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 3.9 mmpt? -57.68 -44.13 85.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 10.0 109.276 -168.641 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -143.39 -179.16 6.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 10.0 109.3 -160.847 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 49.6 m -84.44 -34.77 23.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 10.0 109.996 170.201 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -154.8 -170.31 20.38 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.493 1.121 . . . . 10.0 111.025 178.869 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -175.03 168.1 40.53 Favored Glycine 0 CA--C 1.53 0.969 0 N-CA-C 111.003 -0.839 . . . . 10.0 111.003 174.082 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 61.9 t-80 -142.77 157.69 44.38 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.476 0.75 . . . . 10.0 109.571 172.712 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 49.5 t -88.49 105.24 17.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 10.0 108.276 -173.76 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 56.0 t80 -90.67 156.57 18.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 10.0 111.03 166.308 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -55.36 -37.88 68.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 10.0 109.311 -163.372 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 84.6 mmm -79.08 -43.03 24.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 10.0 111.037 -172.141 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 46.8 m -166.07 166.27 17.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 10.0 109.985 -166.62 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 1.031 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 38.8 t -64.27 111.22 2.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 10.0 108.259 175.121 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 87.8 t80 -87.35 98.09 11.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 10.0 111.057 174.062 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 91.6 m -87.17 153.2 21.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 10.0 108.308 -172.013 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.7 mt-10 -137.26 125.94 23.83 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 10.0 110.281 -163.926 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 78.42 67.12 1.65 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.446 1.091 . . . . 10.0 111.012 179.047 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.5 mp -97.57 160.52 28.5 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.511 0.771 . . . . 10.0 109.348 177.199 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 153.48 42.21 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.493 1.786 . . . . 10.0 110.999 157.836 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -70.23 -19.24 63.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 10.0 110.29 -164.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.4 p-10 -70.04 -26.7 64.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.101 . . . . 10.0 109.308 -176.564 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -85.67 99.12 11.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 10.0 109.302 179.254 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 15.0 tmtt? -67.52 137.11 55.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 10.0 109.302 -177.694 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 6.2 m -127.84 150.27 33.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 10.0 109.267 175.908 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 26.9 t -90.94 147.03 23.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.154 . . . . 10.0 110.019 165.189 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 25.7 p-10 -128.97 31.97 4.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 10.0 109.301 163.011 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.3 p -122.55 47.7 1.89 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 10.0 109.986 -163.922 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 57.38 44.2 22.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 10.0 109.254 164.926 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 62.1 m 55.72 68.38 0.87 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 10.0 110.395 171.062 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 8.6 p30 -85.83 -22.74 27.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 10.0 109.286 179.577 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 48.9 mt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.115 . . . . 10.0 109.273 167.683 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 46.0 tttp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.313 -0.625 . . . . 10.0 109.313 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 18.4 m-20 -152.35 154.23 35.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 10.0 109.247 -169.183 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 133.95 -133.3 6.82 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.555 1.159 . . . . 10.0 110.996 172.076 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 72.8 m-85 -112.75 104.83 56.04 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.519 0.776 . . . . 10.0 111.0 -170.589 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 144.96 31.08 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.493 1.786 . . . . 10.0 110.983 -169.213 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -142.49 134.97 26.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 10.0 109.296 174.86 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -169.1 -68.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.149 . . . . 10.0 109.316 164.227 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.0 p -74.41 -34.99 63.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 10.0 110.017 -179.682 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -85.4 -18.64 33.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 10.0 109.248 -177.096 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 86.05 -65.48 3.87 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.497 1.123 . . . . 10.0 110.979 170.641 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 8.6 m -125.0 169.97 11.59 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.299 -1.0 . . . . 10.0 108.299 -173.206 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.21 139.38 23.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 10.0 109.273 -177.079 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.9 pp -104.74 129.09 53.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 10.0 109.289 -177.096 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 80.2 p -84.28 86.39 7.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 10.0 110.023 -173.689 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.6 p -65.35 146.76 54.51 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.514 1.134 . . . . 10.0 108.307 173.17 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.4 t -126.59 15.88 3.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 10.0 109.307 176.592 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -166.1 151.04 8.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 10.0 109.288 -176.617 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 23.4 m120 -71.25 -45.53 63.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 10.0 109.272 -171.737 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.1 p30 -64.37 -29.77 70.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 10.0 109.297 -177.808 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 71.8 t80 -78.68 -13.37 59.85 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.55 1.156 . . . . 10.0 110.977 -173.709 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 17.8 t -90.34 -53.44 4.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 10.0 108.293 168.152 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 39.2 t0 -62.3 -35.71 79.88 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.128 . . . . 10.0 109.298 -164.812 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 27.0 p-10 -64.25 -35.99 82.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 10.0 109.321 -177.888 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 51.8 tt0 -77.38 -34.94 54.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 10.0 110.309 -178.349 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 73.5 m -63.29 -55.75 22.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.107 . . . . 10.0 108.285 178.294 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -73.5 -16.46 61.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 10.0 109.342 -168.161 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 11.9 ttm -48.06 -49.53 31.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 10.0 111.014 178.157 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -171.74 -47.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 10.0 109.305 -160.132 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 12.1 mmpt? -54.11 -46.87 72.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.529 1.143 . . . . 10.0 109.287 -174.009 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -147.86 -179.4 6.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 10.0 109.29 -163.421 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 20.6 m -74.76 -34.51 62.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.436 1.085 . . . . 10.0 109.997 171.059 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 174.62 -171.98 45.03 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.45 1.094 . . . . 10.0 110.973 179.154 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 169.7 -162.68 36.16 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 111.044 -0.822 . . . . 10.0 111.044 174.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -153.71 162.58 41.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 0.788 . . . . 10.0 109.621 -172.117 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 53.9 t -85.69 101.0 12.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 10.0 108.282 -173.623 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 47.2 t80 -75.73 156.97 34.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.155 . . . . 10.0 110.98 166.313 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -54.87 -39.26 68.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.568 1.167 . . . . 10.0 109.326 -161.174 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 38.4 mtm -78.95 -38.48 37.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 10.0 110.97 -171.648 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.6 m -175.86 170.78 2.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 10.0 109.99 -166.31 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 25.3 t -69.05 117.36 10.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 10.0 108.293 -175.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 74.7 t80 -96.96 120.13 36.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 10.0 110.995 171.844 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 77.8 m -109.39 153.8 23.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 10.0 108.279 179.229 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 11.1 tt0 -137.45 134.11 35.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 10.0 110.273 -173.619 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 85.05 67.76 1.4 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.481 1.113 . . . . 10.0 111.028 179.508 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.0 mp -105.47 157.12 35.19 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.459 0.741 . . . . 10.0 109.314 179.132 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 158.74 42.17 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.496 1.787 . . . . 10.0 111.017 161.729 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -76.53 -13.38 60.09 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 10.0 110.334 -163.604 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 26.5 p-10 -74.76 -23.7 58.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 10.0 109.286 -176.936 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.91 129.14 34.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 10.0 109.282 -176.147 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -85.93 129.99 34.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 10.0 109.309 -178.135 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.5 m -128.61 162.41 35.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 10.0 109.327 -179.778 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 13.3 t -94.82 149.05 21.66 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 10.0 109.981 152.179 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 32.9 p-10 -140.46 31.74 1.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 10.0 109.363 169.637 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.6 p -149.77 55.84 0.96 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.557 1.161 . . . . 10.0 110.024 -174.491 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 57.96 58.22 3.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 10.0 109.304 174.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.402 ' O ' ' C ' ' A' ' 57' ' ' ASN . 9.4 m 77.57 -72.61 0.09 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 10.0 110.406 161.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 56' ' ' THR . 4.0 p-10 37.21 37.6 0.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.568 1.168 . . . . 10.0 109.293 -175.577 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 6.5 mt . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.423 1.077 . . . . 10.0 109.321 178.182 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.316 -0.624 . . . . 10.0 109.316 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.7 m-20 -144.62 154.59 42.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 10.0 109.271 -175.2 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 147.08 -159.75 28.09 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.474 1.109 . . . . 10.0 111.02 176.362 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 4.7 m-85 -95.62 119.08 65.71 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.527 0.781 . . . . 10.0 110.982 176.849 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 133.14 16.27 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.5 1.789 . . . . 10.0 110.975 -176.313 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 1.5 m -139.48 85.2 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.544 1.153 . . . . 10.0 109.31 -174.227 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -159.52 -68.05 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 10.0 109.328 -178.608 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 93.6 p -66.46 -40.4 89.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 10.0 109.958 -173.927 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.78 -21.88 20.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 10.0 109.341 178.637 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 94.04 -69.06 1.39 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.52 1.137 . . . . 10.0 110.977 -177.12 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 56.4 m -133.15 81.49 1.94 Allowed 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.293 -1.003 . . . . 10.0 108.293 -170.341 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 27.3 mmtm 75.78 166.07 0.27 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.117 . . . . 10.0 109.336 150.918 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -146.15 146.98 31.05 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 10.0 109.285 157.717 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 43.4 t -86.69 -18.99 29.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 10.0 109.959 -171.35 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER 70.27 140.72 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.12 . . . . 10.0 108.31 -169.773 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.7 p -96.82 -12.16 8.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 10.0 109.321 -178.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -160.77 157.9 27.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 10.0 109.25 -177.289 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 66.7 m-80 -58.32 -39.25 78.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 10.0 109.283 -169.781 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.5 p-10 -75.15 -29.91 60.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 10.0 109.302 -174.879 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 63.1 t80 -57.33 -36.82 71.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 10.0 110.988 -160.906 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 34.2 t -56.93 -46.21 82.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 10.0 108.277 -176.515 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 45.8 t0 -62.87 -49.53 74.47 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 10.0 109.285 -164.345 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.8 p-10 -69.7 -36.07 75.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 10.0 109.3 -178.892 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 23.0 tm0? -64.45 -32.14 73.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.114 . . . . 10.0 110.304 -179.256 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 0.651 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 77.8 m -77.67 -53.4 7.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 10.0 108.294 -179.781 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -73.64 -21.97 60.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 10.0 109.335 -159.332 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 21.0 ptt? -62.84 -24.6 67.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.098 . . . . 10.0 111.03 -175.046 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 28.6 tptp -149.25 -61.67 0.22 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 10.0 109.282 -172.486 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.3 mmtp -67.6 -49.25 64.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 10.0 109.316 -161.475 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -134.25 -175.75 3.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 10.0 109.295 -153.863 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 46.4 t -87.9 -35.19 17.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 10.0 110.02 169.685 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -155.4 -169.63 20.04 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.494 1.121 . . . . 10.0 110.975 178.274 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -177.07 168.79 40.85 Favored Glycine 0 CA--C 1.53 1.029 0 N-CA-C 110.974 -0.85 . . . . 10.0 110.974 172.884 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 33.2 p80 -146.66 150.68 35.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 0.759 . . . . 10.0 109.605 171.314 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 46.6 t -82.57 88.8 6.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.098 . . . . 10.0 108.297 -176.02 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 52.3 t80 -74.13 155.98 37.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 10.0 111.003 169.128 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -57.63 -37.27 73.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 10.0 109.337 -162.445 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 73.7 mmm -76.93 -38.12 54.01 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 10.0 111.043 -172.616 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.5 m -175.88 165.07 2.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 1.155 . . . . 10.0 110.015 -172.723 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.651 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 13.4 t -61.37 107.47 0.78 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 10.0 108.305 176.801 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 58.3 t80 -85.83 104.99 16.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 10.0 111.016 174.4 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 91.1 m -89.6 154.14 20.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 10.0 108.286 -177.463 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 7.8 tt0 -135.69 121.59 19.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 10.0 110.329 -164.795 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 80.24 65.94 1.7 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.504 1.127 . . . . 10.0 111.003 177.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.6 mp -96.35 157.1 36.08 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.453 0.737 . . . . 10.0 109.307 176.345 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 158.19 42.27 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.51 1.795 . . . . 10.0 111.018 159.732 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 48.7 mt-10 -82.48 -2.63 53.95 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 10.0 110.287 -163.01 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.0 p-10 -74.06 -26.45 60.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 10.0 109.292 175.182 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -85.96 134.27 33.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 10.0 109.282 -178.384 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 10.4 tmtt? -97.95 129.39 44.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 10.0 109.264 -175.541 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 2.8 m -124.64 162.81 25.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.551 1.157 . . . . 10.0 109.283 -176.783 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 13.3 t -112.86 155.79 24.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 10.0 109.982 159.66 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 30.3 p-10 -131.17 28.82 4.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.1 . . . . 10.0 109.318 165.714 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.6 p -122.11 46.88 2.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.1 . . . . 10.0 110.007 -164.844 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 55.89 49.66 15.52 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 10.0 109.275 163.072 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 42.8 m 56.08 59.26 3.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 10.0 110.374 172.12 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 1.4 p30 -82.07 -17.94 44.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.13 . . . . 10.0 109.363 166.135 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 33.1 mt . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 10.0 109.272 165.373 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 13.3 tptp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -145.7 149.59 34.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 10.0 109.324 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 151.82 -161.53 29.32 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.507 1.129 . . . . 10.0 111.007 175.132 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.418 ' HA ' ' HD3' ' A' ' 5' ' ' PRO . 68.4 m-85 -97.99 113.99 64.5 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.513 0.772 . . . . 10.0 110.948 178.822 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' PRO . . . . . 0.418 ' HD3' ' HA ' ' A' ' 4' ' ' TYR . 18.4 Cg_endo -75.01 151.52 39.59 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.507 1.793 . . . . 10.0 110.993 -170.506 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -151.95 129.75 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 10.0 109.274 178.247 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -168.77 -82.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.559 1.162 . . . . 10.0 109.298 178.019 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 93.6 p -85.08 -43.72 13.65 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 10.0 110.005 -160.642 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.7 -11.76 26.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 10.0 109.32 179.796 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 85.21 -77.91 2.05 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.474 1.109 . . . . 10.0 110.986 172.943 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 97.8 m -97.81 76.14 2.44 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 108.291 -1.003 . . . . 10.0 108.291 -163.814 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.2 mmtm 72.95 169.11 0.32 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 10.0 109.304 159.467 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 13.8 mt -97.87 -0.78 44.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 10.0 109.291 176.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.401 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 2.4 t 83.26 -58.7 0.15 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 10.0 110.027 164.362 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 14' ' ' SER . 27.4 p 40.07 85.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 10.0 108.298 -173.309 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 81.5 t -74.08 -16.6 16.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 10.0 109.305 -179.368 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -127.03 154.82 44.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 10.0 109.256 173.935 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 25.6 m120 -65.73 -37.17 85.65 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.53 1.144 . . . . 10.0 109.328 -160.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.5 p30 -78.9 -21.81 46.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 10.0 109.258 -173.147 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 31.0 t80 -68.85 -21.88 64.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 10.0 111.031 -158.741 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.519 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 16.5 t -58.52 -50.92 72.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 10.0 108.296 -179.822 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 35.2 t70 -62.01 -48.91 78.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 10.0 109.279 -159.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.8 p-10 -66.55 -34.08 77.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 10.0 109.334 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 14.5 tt0 -74.72 -25.24 58.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.525 1.141 . . . . 10.0 110.3 -175.285 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 1.204 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 99.2 m -80.85 -49.11 11.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 10.0 108.301 179.178 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -75.97 -10.33 59.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 10.0 109.286 -171.342 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 20.5 ttm -47.53 -43.43 24.9 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.145 . . . . 10.0 110.972 169.287 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.2 tmtp? -159.13 -56.26 0.06 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.126 . . . . 10.0 109.325 -161.506 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 22.1 mmtp -64.08 -50.25 69.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 10.0 109.289 -164.564 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -139.28 -170.97 3.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 10.0 109.326 -154.027 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 26.6 p -91.17 -33.81 15.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 10.0 110.011 172.102 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -159.12 -162.46 12.03 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.538 1.149 . . . . 10.0 110.989 178.516 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 175.38 173.71 41.36 Favored Glycine 0 CA--C 1.53 0.983 0 N-CA-C 111.003 -0.839 . . . . 10.0 111.003 171.925 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 41.7 t-80 -142.1 153.25 44.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.453 0.737 . . . . 10.0 109.599 169.052 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 25.1 t -86.71 97.12 10.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.456 1.097 . . . . 10.0 108.28 -176.828 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 23.9 t80 -106.14 133.0 51.54 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.521 1.138 . . . . 10.0 111.037 -176.635 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 42.94 49.33 5.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 10.0 109.303 -177.053 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 1.1 tmm? 54.94 41.51 31.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 10.0 111.006 175.044 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 3.7 m -157.65 148.56 21.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.552 1.157 . . . . 10.0 109.998 169.508 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 1.204 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 48.0 t -82.07 99.71 9.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 10.0 108.293 -166.156 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 86.1 t80 -76.91 96.3 4.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.163 . . . . 10.0 110.983 169.063 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . 0.671 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 93.3 m -88.66 151.54 22.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 10.0 108.312 -172.683 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 46.0 mt-10 -134.25 121.75 21.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.13 . . . . 10.0 110.289 -164.57 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 89.37 56.87 1.84 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.508 1.13 . . . . 10.0 111.037 176.158 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.4 mp -92.09 160.98 34.44 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.422 0.719 . . . . 10.0 109.367 177.181 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 152.69 40.9 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.533 1.807 . . . . 10.0 110.975 159.275 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 9.9 pt-20 -73.25 -15.77 61.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 10.0 110.286 -162.112 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 4.9 p-10 -71.65 -20.98 61.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 10.0 109.327 -176.516 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -80.77 125.51 30.16 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 10.0 109.311 -177.312 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -78.36 120.51 23.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.436 1.085 . . . . 10.0 109.344 179.068 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.0 m -124.82 147.02 29.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.133 . . . . 10.0 109.276 174.832 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 11.7 t -85.76 144.79 27.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 10.0 110.0 164.774 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 23.2 p-10 -116.06 28.0 8.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 10.0 109.292 166.322 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.9 p -126.77 40.84 3.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 10.0 110.006 -169.902 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 58.26 49.96 10.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 10.0 109.283 162.0 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 96.4 m 55.37 70.23 0.65 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 10.0 110.402 170.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 10.5 p30 -83.98 -19.3 34.8 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.524 1.14 . . . . 10.0 109.29 171.8 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 2.7 mp . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 10.0 109.305 176.695 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 37.9 tptt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.316 -0.624 . . . . 10.0 109.316 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -143.83 148.04 34.95 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 10.0 109.327 -179.636 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 150.34 -148.14 19.03 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.535 1.147 . . . . 10.0 111.041 178.549 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 32.5 m-85 -109.45 110.59 59.92 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.503 0.766 . . . . 10.0 110.994 -172.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 160.44 40.06 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.515 1.797 . . . . 10.0 110.995 -173.903 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -141.35 124.88 16.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 10.0 109.297 177.948 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -171.56 -77.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.135 . . . . 10.0 109.292 -173.001 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 5.7 p -75.2 -42.74 54.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 10.0 109.996 -153.472 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.13 9.0 11.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 10.0 109.321 178.338 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 83.58 -74.33 2.54 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.504 1.128 . . . . 10.0 111.03 178.755 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 96.2 m -89.43 71.72 8.03 Favored 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 108.257 -1.016 . . . . 10.0 108.257 -169.304 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 48.3 mmtt 71.42 168.06 0.31 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 10.0 109.259 162.867 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 18.5 mt -90.81 -7.41 52.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 10.0 109.328 174.778 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 4.6 t 78.78 -69.14 0.13 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 10.0 110.028 167.537 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 66.57 134.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 10.0 108.264 -165.584 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 28.6 m -131.57 16.02 1.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 10.0 109.284 172.436 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -168.43 157.89 9.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 10.0 109.297 -177.441 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 18.5 m120 -58.36 -41.94 85.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 10.0 109.333 -161.778 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.2 p30 -82.56 -24.26 34.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 10.0 109.29 -171.354 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 20.1 t80 -60.5 -36.3 78.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 10.0 111.02 -157.173 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.552 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 50.1 t -64.56 -51.22 63.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 10.0 108.343 179.714 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 47.7 t0 -63.95 -46.63 83.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 10.0 109.35 -158.788 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 4.3 p-10 -67.63 -29.36 68.66 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 10.0 109.34 -175.9 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 45.3 tt0 -81.23 -31.67 33.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 10.0 110.316 -177.093 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 0.836 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 74.5 m -74.53 -48.54 26.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 10.0 108.289 179.609 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 7.7 ptmm? -78.26 -7.87 57.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 10.0 109.305 -170.331 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 31.1 ttm -46.53 -43.32 16.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 10.0 110.982 175.675 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 21.6 pttp -171.07 -45.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.148 . . . . 10.0 109.318 -171.634 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 19.5 mmmt -54.69 -49.57 70.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 10.0 109.294 -174.13 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -129.79 177.17 7.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 10.0 109.317 -159.3 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 17.0 m -87.15 -32.87 19.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 10.0 109.993 170.255 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -155.99 -170.22 21.06 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.508 1.13 . . . . 10.0 110.96 177.361 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -173.79 168.66 41.58 Favored Glycine 0 CA--C 1.53 1.013 0 N-CA-C 111.012 -0.835 . . . . 10.0 111.012 171.946 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 49.1 t60 -141.65 144.89 34.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 0.751 . . . . 10.0 109.604 175.946 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 40.8 t -82.84 84.17 7.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 10.0 108.284 -179.674 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 53.7 t80 -75.59 150.78 37.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 10.0 110.993 169.731 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -59.15 -33.09 70.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 10.0 109.29 -162.547 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 10.1 ttt -81.87 -35.27 29.47 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 10.0 111.03 -170.57 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 m -176.09 168.05 2.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.118 . . . . 10.0 110.0 -174.489 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.836 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 24.7 t -66.48 106.5 1.77 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 10.0 108.32 178.478 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 79.8 t80 -86.7 96.11 10.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 10.0 111.022 175.31 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . 0.434 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 95.1 m -85.09 150.68 24.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 10.0 108.307 -176.022 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 41.2 mt-10 -134.52 129.85 35.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 10.0 110.345 -164.48 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 75.04 64.17 2.38 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.499 1.124 . . . . 10.0 110.994 174.349 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.1 mp -95.79 161.26 28.11 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.519 0.776 . . . . 10.0 109.309 178.191 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.08 153.82 41.68 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.548 1.815 . . . . 10.0 110.987 158.888 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 -70.59 -18.58 62.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 10.0 110.286 -163.24 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.1 p-10 -70.66 -26.96 63.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 10.0 109.292 -177.136 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -85.52 97.08 9.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 10.0 109.286 -179.72 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 15.0 tmtt? -64.04 133.51 53.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 10.0 109.329 -179.799 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 7.2 m -130.17 149.5 33.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 10.0 109.277 171.848 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 42.7 t -81.22 140.19 35.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 10.0 110.005 171.266 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 24.5 p-10 -121.26 34.5 5.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 10.0 109.342 171.657 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 33.1 p -126.03 39.7 3.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 10.0 109.994 -169.646 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 55.37 51.58 12.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.099 . . . . 10.0 109.316 172.273 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 81.7 m 54.08 66.68 1.17 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.415 1.072 . . . . 10.0 110.413 174.709 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 21.0 p-10 -68.47 -34.05 75.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.141 . . . . 10.0 109.318 174.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 13.6 mt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.097 . . . . 10.0 109.288 177.589 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 59.3 pttt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.313 -0.625 . . . . 10.0 109.313 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 30.7 m-20 -117.89 154.12 32.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 10.0 109.31 -175.324 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 157.45 -159.11 29.53 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.52 1.137 . . . . 10.0 110.987 175.886 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 28.5 m-85 -104.3 111.48 65.19 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.496 0.762 . . . . 10.0 111.009 178.276 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 137.67 21.92 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.493 1.786 . . . . 10.0 110.991 -173.864 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 20.8 m -132.84 134.36 58.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 10.0 109.346 178.661 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -172.81 -76.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 10.0 109.299 176.746 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 65.7 p -82.05 -32.81 30.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 10.0 110.04 -172.887 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.8 ptpt -76.61 -24.16 53.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.128 . . . . 10.0 109.282 -177.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 87.95 -74.72 2.15 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.442 1.088 . . . . 10.0 111.009 -175.049 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 53.8 m -125.52 89.23 3.0 Favored 'General case' 0 C--N 1.324 -0.525 0 N-CA-C 108.337 -0.986 . . . . 10.0 108.337 -170.286 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 9.5 mptt 71.83 174.32 0.3 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 10.0 109.321 158.345 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 23.4 tp -140.99 96.14 2.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 10.0 109.304 -164.438 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 73.7 m -70.7 99.97 1.79 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 10.0 110.005 -170.276 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 29.9 p -74.84 144.94 43.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 10.0 108.282 174.587 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 34.4 m -111.56 -7.89 11.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 10.0 109.318 173.107 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -170.77 161.61 7.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.145 . . . . 10.0 109.31 -173.013 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 58.8 m-80 -74.78 -40.17 61.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 10.0 109.248 -174.502 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.0 p-10 -65.8 -36.82 84.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 10.0 109.265 178.594 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 51.3 t80 -66.0 -38.52 88.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.135 . . . . 10.0 110.968 -179.939 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 13.1 t -66.99 -54.87 17.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.091 . . . . 10.0 108.33 175.246 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 28.9 t70 -62.12 -48.54 79.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 10.0 109.263 -161.092 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.5 p30 -65.43 -30.73 71.56 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.519 1.137 . . . . 10.0 109.27 -175.363 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 14.2 tt0 -80.73 -31.84 35.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 10.0 110.326 -175.384 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 1.183 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 87.6 m -70.55 -48.99 52.7 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 10.0 108.284 178.632 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.8 ptpt -73.96 -12.79 60.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 10.0 109.293 -170.932 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 36.3 ttp -51.51 -35.49 40.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.558 1.161 . . . . 10.0 111.026 -178.6 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 16.2 pttp -169.1 -47.65 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.463 1.102 . . . . 10.0 109.282 -175.526 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.3 mmtp -54.96 -48.65 72.95 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.145 . . . . 10.0 109.33 -170.624 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -138.75 -171.76 3.15 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 10.0 109.293 -159.485 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 12.4 p -94.07 -29.24 15.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 10.0 110.034 171.16 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -162.27 -169.99 26.42 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.575 1.172 . . . . 10.0 111.018 -178.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -177.36 166.9 37.7 Favored Glycine 0 CA--C 1.53 0.979 0 N-CA-C 110.985 -0.846 . . . . 10.0 110.985 170.877 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 88.6 m-70 -139.01 163.47 32.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 0.746 . . . . 10.0 109.566 170.789 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 43.9 t -92.2 109.51 20.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 10.0 108.266 -170.562 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 4.9 t80 -101.52 159.92 14.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 10.0 111.008 169.595 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -57.49 -31.64 66.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.123 . . . . 10.0 109.281 -171.094 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 62.9 mtt -73.39 -43.9 59.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 10.0 111.01 -177.242 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 178.98 175.48 0.63 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 10.0 110.013 -172.278 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 1.183 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 35.1 t -60.03 105.78 0.43 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 10.0 108.28 168.767 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 85.8 t80 -79.42 98.09 6.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 10.0 110.988 172.08 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . 0.476 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 99.7 m -87.88 152.67 21.91 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.44 1.087 . . . . 10.0 108.317 -172.387 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.0 mt-10 -136.1 122.86 21.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.436 1.085 . . . . 10.0 110.3 -161.873 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 85.1 57.86 2.19 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.465 1.103 . . . . 10.0 110.99 177.849 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.3 mp -93.36 157.53 38.56 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.492 0.76 . . . . 10.0 109.299 174.405 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 156.51 42.88 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.493 1.786 . . . . 10.0 110.959 164.852 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 -69.67 -19.29 63.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 10.0 110.32 -162.812 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 4.8 p-10 -75.48 -21.25 58.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 10.0 109.259 -173.349 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.15 123.3 28.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 10.0 109.256 -174.502 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 29.6 tptp -77.2 122.15 24.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 10.0 109.288 -175.758 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 4.9 m -123.81 162.95 24.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 10.0 109.286 176.269 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 10.0 t -97.32 139.86 32.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 10.0 109.971 155.813 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.1 p-10 -144.52 40.08 1.3 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 10.0 109.303 174.276 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 28.9 p -149.81 44.66 0.92 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 10.0 110.029 -178.321 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.58 55.38 6.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 10.0 109.288 174.727 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 99.6 m 61.44 86.25 0.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 10.0 110.382 169.637 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 9.5 p30 -104.93 18.56 22.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 10.0 109.321 171.819 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 10.0 109.26 177.384 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 74.9 tttt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.318 -0.623 . . . . 10.0 109.318 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 32.5 m-20 -121.79 154.26 37.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.112 . . . . 10.0 109.318 -176.461 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 152.39 -151.88 23.67 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.482 1.114 . . . . 10.0 111.01 177.524 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 25.5 m-85 -108.27 106.36 58.47 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.473 0.749 . . . . 10.0 110.993 177.039 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 131.15 13.93 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.506 1.793 . . . . 10.0 110.969 -172.322 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 14.6 p -154.79 125.29 0.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 10.0 109.279 -175.452 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -172.18 -68.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 10.0 109.312 175.772 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 68.2 p -81.84 -37.02 27.65 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 10.0 109.969 -177.685 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.8 ptpt -80.07 -17.22 53.25 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 10.0 109.334 -174.456 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 92.94 -56.95 2.53 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.539 1.15 . . . . 10.0 111.027 165.14 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 52.1 m -129.03 167.04 18.07 Favored 'General case' 0 C--N 1.325 -0.459 0 N-CA-C 108.228 -1.027 . . . . 10.0 108.228 -176.005 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 40.5 mmtm -65.51 153.97 39.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 10.0 109.309 -167.159 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 47.4 mt -85.27 109.38 18.32 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.446 1.091 . . . . 10.0 109.274 172.849 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 78.6 p -83.33 94.35 7.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 10.0 110.016 -177.425 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 19.0 p -61.96 130.75 47.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 10.0 108.302 176.292 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 3.3 p -98.43 -7.65 9.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 10.0 109.304 -171.713 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -156.84 162.73 39.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 10.0 109.309 -176.592 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 65.8 m-80 -60.81 -41.7 96.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 10.0 109.27 -166.82 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.6 p-10 -76.96 -26.98 54.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 10.0 109.276 -173.417 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 41.0 t80 -60.19 -35.77 76.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 10.0 110.994 -156.543 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 40.5 t -61.26 -42.71 99.09 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 10.0 108.29 -176.041 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -61.23 -52.74 63.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 10.0 109.299 -167.077 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.0 p-10 -68.6 -33.16 73.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 10.0 109.298 -178.435 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 61.0 tt0 -66.67 -36.76 83.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 10.0 110.328 -177.948 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 0.838 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 96.8 m -78.41 -48.52 15.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 10.0 108.287 -175.698 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 7.1 ptmm? -76.51 -8.77 57.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 10.0 109.282 -171.772 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 32.0 ttm -43.32 -45.65 6.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 10.0 111.007 168.587 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 14.0 tmtt? -168.28 -51.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 10.0 109.287 -162.21 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.4 mptt -59.29 -52.43 65.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 10.0 109.3 -167.671 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -134.2 -176.9 4.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 10.0 109.325 -159.164 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 45.0 t -83.82 -35.94 23.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 10.0 109.961 172.903 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -157.73 -163.62 12.88 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.455 1.097 . . . . 10.0 110.985 -178.26 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 170.41 167.63 31.09 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.997 -0.841 . . . . 10.0 110.997 177.55 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 20.3 p80 -144.28 154.08 42.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 0.8 . . . . 10.0 109.601 171.568 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 51.7 t -85.5 90.79 8.06 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 10.0 108.263 -172.795 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 65.5 t80 -74.02 150.75 40.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 10.0 111.005 164.17 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -59.47 -39.06 82.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 10.0 109.27 -160.807 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 5.6 tpt -77.74 -39.49 44.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 10.0 111.028 -170.471 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 60.4 m -165.02 159.98 18.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 10.0 110.023 -173.655 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.838 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 17.5 t -63.89 106.14 0.96 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 10.0 108.352 177.729 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 66.2 t80 -83.58 103.75 13.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 10.0 111.026 174.345 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 99.3 m -89.6 158.13 17.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 10.0 108.287 -175.439 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 53.9 mt-10 -136.27 133.83 37.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 10.0 110.326 -171.385 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 73.8 58.61 4.39 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.493 1.121 . . . . 10.0 111.002 -179.3 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 9.3 mt -86.76 157.32 55.07 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.551 0.794 . . . . 10.0 109.295 175.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 149.58 36.81 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.486 1.782 . . . . 10.0 110.989 162.677 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 51.4 mt-10 -77.28 -16.35 59.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.148 . . . . 10.0 110.317 -159.867 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 4.5 p-10 -74.67 -19.85 60.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 10.0 109.291 -177.614 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.97 128.65 34.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 10.0 109.309 -178.643 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 14.9 tmtt? -80.46 136.22 36.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 10.0 109.292 -178.214 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 2.9 m -127.67 148.48 32.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.127 . . . . 10.0 109.307 -177.576 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 34.2 t -99.75 158.59 15.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 10.0 110.015 163.824 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 26.4 p-10 -129.91 22.56 5.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 10.0 109.339 166.459 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 21.2 p -120.24 39.98 3.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 10.0 109.982 -164.424 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 58.2 58.87 3.29 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 10.0 109.295 159.759 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 23.3 m 59.09 63.74 1.55 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 10.0 110.441 173.677 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 17.2 p-10 -79.22 -20.8 47.35 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.148 . . . . 10.0 109.275 -179.307 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 21.9 mt . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.513 1.133 . . . . 10.0 109.319 175.412 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 30.3 mtmt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.625 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -147.28 137.67 23.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 10.0 109.295 175.535 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 156.37 -148.22 17.87 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.468 1.105 . . . . 10.0 110.991 -177.938 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 27.5 m-85 -112.96 103.6 55.69 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.483 0.755 . . . . 10.0 110.981 -173.358 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 150.51 38.68 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.507 1.793 . . . . 10.0 111.022 -168.044 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -136.24 128.37 44.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 10.0 109.296 169.797 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -169.59 -71.34 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.086 . . . . 10.0 109.305 174.536 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 79.2 p -87.16 -20.85 26.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 10.0 110.0 -177.75 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.401 ' HZ1' ' NZ ' ' A' ' 29' ' ' LYS . 0.0 OUTLIER -98.5 -15.56 19.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 10.0 109.329 -168.534 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 82.47 -70.97 3.07 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.53 1.144 . . . . 10.0 111.01 175.003 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 57.9 m -138.01 79.92 1.77 Allowed 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.292 -1.003 . . . . 10.0 108.292 -178.386 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.1 mptt 70.52 176.96 0.27 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 10.0 109.336 156.741 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -146.05 136.33 23.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 10.0 109.282 163.331 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' SER . . . . . 0.447 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 19.6 m -63.42 -47.39 82.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 10.0 110.023 -163.456 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.447 ' SG ' ' O ' ' A' ' 14' ' ' SER . 0.5 OUTLIER 67.91 130.43 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 10.0 108.258 -175.998 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.5 t -132.17 16.28 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.115 . . . . 10.0 109.303 171.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -162.88 143.24 9.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 10.0 109.286 -174.636 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 19.0 m120 -67.98 -45.1 75.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.135 . . . . 10.0 109.334 -173.446 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 5.3 p30 -62.5 -37.87 87.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 10.0 109.323 -177.068 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 70.2 t80 -64.97 -36.31 83.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 10.0 111.015 -175.225 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 27.2 t -71.58 -55.12 8.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 10.0 108.291 174.602 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 28.8 t0 -61.15 -45.31 95.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.441 1.088 . . . . 10.0 109.268 -163.699 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.5 p-10 -68.2 -29.17 67.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 10.0 109.306 -173.946 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 56.0 tt0 -83.26 -29.27 28.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 10.0 110.303 -176.272 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 0.935 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 86.0 m -74.31 -49.73 21.78 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 10.0 108.285 178.753 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -71.87 -22.71 61.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 10.0 109.274 -162.048 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 20.8 ptt? -61.42 -25.8 67.44 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.439 1.087 . . . . 10.0 110.949 -167.073 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.1 tmtp? -164.29 -54.28 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 10.0 109.3 -170.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . 0.401 ' NZ ' ' HZ1' ' A' ' 9' ' ' LYS . 26.8 mmtp -63.87 -40.97 97.8 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 10.0 109.291 -166.097 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -142.02 -176.81 4.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 10.0 109.286 -164.356 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 47.1 t -91.26 -33.41 15.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.121 . . . . 10.0 110.013 173.236 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -153.97 -168.19 17.2 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.461 1.1 . . . . 10.0 110.976 176.4 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -173.87 165.49 37.29 Favored Glycine 0 CA--C 1.529 0.964 0 N-CA-C 111.023 -0.831 . . . . 10.0 111.023 172.513 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -142.6 156.48 45.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 0.76 . . . . 10.0 109.583 171.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 37.8 t -91.92 105.33 17.61 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 10.0 108.28 -170.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 19.2 t80 -100.57 157.99 16.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 10.0 110.983 174.339 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -57.7 -35.29 70.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 10.0 109.305 -166.33 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 21.0 mmt -71.32 -44.17 65.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 10.0 110.99 -177.418 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 m -177.88 170.63 1.89 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 10.0 110.012 -171.546 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.935 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 19.2 t -59.88 108.66 0.79 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 10.0 108.272 172.221 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 82.7 t80 -84.44 97.61 9.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 10.0 110.988 174.208 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 87.8 m -84.85 152.75 23.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 10.0 108.297 -174.58 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.5 mt-10 -135.33 122.61 21.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.138 . . . . 10.0 110.295 -164.228 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 86.35 59.33 1.85 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.538 1.149 . . . . 10.0 111.004 174.81 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.3 mp -94.8 157.52 36.69 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.53 0.782 . . . . 10.0 109.323 178.778 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 154.33 42.44 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.486 1.782 . . . . 10.0 111.024 161.939 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -72.66 -15.74 61.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 10.0 110.349 -161.84 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 25.0 p-10 -70.71 -27.02 63.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 10.0 109.319 -176.172 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -82.26 120.82 25.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 10.0 109.285 -177.359 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 13.9 tmtt? -79.06 130.59 35.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 10.0 109.327 -176.825 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.6 m -127.85 149.2 32.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 10.0 109.332 178.83 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 10.9 t -88.68 155.7 19.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.106 . . . . 10.0 110.008 160.248 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 30.8 p-10 -144.28 34.98 1.2 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.115 . . . . 10.0 109.293 175.948 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.3 p -155.75 67.09 0.62 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 10.0 109.964 -176.503 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 57.1 55.34 6.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 10.0 109.281 169.636 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.421 ' O ' ' C ' ' A' ' 57' ' ' ASN . 4.9 m 76.59 -70.63 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 10.0 110.368 167.227 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' ASN . . . . . 0.421 ' C ' ' O ' ' A' ' 56' ' ' THR . 7.1 p30 34.43 49.05 0.32 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.514 1.134 . . . . 10.0 109.289 -170.829 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.095 . . . . 10.0 109.335 173.889 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 2.9 ttpm? . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 8.6 m-20 -144.94 149.95 36.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 10.0 109.302 -167.422 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 150.82 -154.07 25.38 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.544 1.152 . . . . 10.0 110.991 178.347 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 3.6 m-85 -103.85 111.48 65.15 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.536 0.786 . . . . 10.0 111.013 178.252 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 132.95 15.99 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.518 1.799 . . . . 10.0 111.026 -176.506 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 25.6 m -138.31 134.7 44.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.156 . . . . 10.0 109.321 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -169.33 -77.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 10.0 109.29 177.303 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 16.1 p -82.33 -36.31 27.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 10.0 110.019 -166.777 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 2.7 ptpp? -78.89 -22.55 45.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 10.0 109.321 -177.936 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 86.1 -76.37 2.15 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.515 1.134 . . . . 10.0 111.034 -177.635 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 1.4 m -112.3 74.37 0.86 Allowed 'General case' 0 C--N 1.324 -0.504 0 N-CA-C 108.307 -0.997 . . . . 10.0 108.307 -171.075 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 75.55 167.03 0.28 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 10.0 109.25 151.543 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 5.4 mp -94.54 -19.75 20.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 10.0 109.306 -174.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 43.5 m 56.42 78.25 0.22 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 10.0 110.027 174.635 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 31.0 p -89.1 147.69 24.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 10.0 108.311 -179.184 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 5.0 p -126.33 9.57 3.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 10.0 109.298 171.003 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -163.37 154.92 17.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 10.0 109.311 -171.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 26.7 m120 -74.53 -43.87 53.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 10.0 109.309 -171.28 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 17.1 p-10 -67.33 -37.66 83.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 10.0 109.291 -176.198 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 23.4 t80 -54.77 -40.21 69.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 10.0 111.005 178.911 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 35.1 t -74.94 -57.92 3.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 10.0 108.24 -179.443 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 44.3 t0 -57.47 -45.42 84.83 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.457 1.098 . . . . 10.0 109.323 -164.324 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.2 p30 -68.02 -31.28 70.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 10.0 109.288 -171.864 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.5 pt20 -90.39 -20.09 23.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 10.0 110.296 -172.701 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 0.806 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 88.5 m -73.58 -51.93 15.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 10.0 108.31 171.836 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 16.3 ptpt -71.41 -16.57 62.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 10.0 109.301 -170.885 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 37.5 ttp -54.96 -36.48 65.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 10.0 110.989 -176.223 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 20.6 pttp -166.92 -47.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 10.0 109.289 -171.44 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.1 mmtp -54.28 -48.79 70.83 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.113 . . . . 10.0 109.336 -171.821 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -143.29 -178.03 5.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 10.0 109.293 -158.082 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 4.4 p -82.82 -32.7 27.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.14 . . . . 10.0 109.975 169.409 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -160.99 -174.38 30.77 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.478 1.112 . . . . 10.0 111.017 -177.794 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -176.61 170.37 43.12 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 110.979 -0.848 . . . . 10.0 110.979 173.062 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -150.95 157.7 43.22 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.467 0.745 . . . . 10.0 109.586 170.929 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 52.0 t -85.63 88.36 7.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 10.0 108.309 -174.456 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 73.2 t80 -61.76 153.37 28.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 10.0 110.981 162.505 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -53.87 -37.55 63.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 10.0 109.288 -160.339 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 23.0 mmt -78.66 -42.65 28.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 10.0 110.974 -173.607 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 45.3 m -166.6 164.72 16.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 10.0 110.013 -157.273 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.806 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 36.5 t -72.07 105.22 3.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 10.0 108.294 179.728 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 69.4 t80 -83.33 101.55 11.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.12 . . . . 10.0 111.008 172.517 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 73.0 m -88.28 154.32 20.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.128 . . . . 10.0 108.313 -179.781 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -138.22 119.33 14.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.13 . . . . 10.0 110.285 -162.627 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 85.21 68.22 1.39 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.511 1.132 . . . . 10.0 111.015 178.318 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.4 mp -101.99 160.35 26.69 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.52 0.776 . . . . 10.0 109.313 179.3 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 153.53 41.61 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.509 1.794 . . . . 10.0 110.954 158.214 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 49.9 mt-10 -75.98 -13.59 60.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 10.0 110.283 -162.463 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.4 p-10 -71.32 -25.95 62.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 10.0 109.323 -179.096 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -84.56 109.86 18.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.53 1.144 . . . . 10.0 109.361 179.885 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 15.1 tmtt? -71.58 130.91 42.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 10.0 109.276 -177.47 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.1 m -126.1 156.49 36.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 10.0 109.349 174.484 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 13.1 t -99.7 143.13 30.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 10.0 109.984 163.934 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 26.0 p-10 -127.39 33.77 4.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 10.0 109.305 164.465 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 12.8 p -120.88 52.34 1.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 10.0 110.024 -163.861 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 58.03 44.88 18.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 10.0 109.327 164.722 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 33.7 m 56.41 62.0 2.49 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 10.0 110.388 165.524 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 9.7 p30 -84.02 -20.96 31.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 10.0 109.276 174.949 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 2.7 mp . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 10.0 109.34 168.443 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 21.5 pttm . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.311 -0.626 . . . . 10.0 109.311 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -127.65 148.74 50.39 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 10.0 109.329 -174.892 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 164.06 -162.26 35.05 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.433 1.083 . . . . 10.0 111.01 176.79 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 81.1 m-85 -114.55 100.54 53.28 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.535 0.785 . . . . 10.0 110.968 173.864 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 154.21 42.35 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.468 1.773 . . . . 10.0 110.986 -170.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 4.2 m -135.48 135.35 51.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.123 . . . . 10.0 109.297 169.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -168.95 -73.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 10.0 109.284 170.693 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 60.1 p -84.55 -30.04 25.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 10.0 110.003 179.235 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.06 -18.44 39.66 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 10.0 109.283 -173.113 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 80.2 -75.01 2.24 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.521 1.138 . . . . 10.0 111.007 174.057 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 56.6 m -129.32 59.99 1.57 Allowed 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.28 -1.007 . . . . 10.0 108.28 179.806 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 70.28 168.24 0.3 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 10.0 109.28 166.893 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.3 mt -107.7 122.67 47.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 10.0 109.262 172.822 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 59.8 p -63.35 -33.6 75.89 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.43 1.081 . . . . 10.0 110.037 -179.828 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 73.48 151.62 0.12 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 10.0 108.326 173.36 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 49.1 t -100.23 -19.64 5.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 10.0 109.245 -176.593 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -162.56 165.24 26.24 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 10.0 109.296 -170.002 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 29.7 m120 -59.27 -37.0 76.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 10.0 109.27 -170.895 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.4 p30 -90.66 -13.02 35.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 10.0 109.269 -168.915 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 49.2 t80 -65.29 -26.72 68.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 10.0 111.028 -166.104 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.936 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 15.1 t -64.39 -44.14 92.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 10.0 108.269 176.506 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 44.2 t0 -59.24 -48.98 79.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.087 . . . . 10.0 109.287 -161.544 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.3 p-10 -65.68 -29.92 70.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 10.0 109.278 -177.021 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 41.5 tt0 -85.62 -19.51 30.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 10.0 110.306 -174.868 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 0.936 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 78.1 m -82.3 -48.01 11.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 10.0 108.297 176.015 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 10.9 ptmm? -72.33 -19.79 61.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 10.0 109.329 -163.283 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 19.8 ptt? -63.62 -21.97 66.65 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 10.0 111.046 -170.042 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -173.06 -43.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 10.0 109.325 171.831 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 64.7 mmtt -51.55 -46.03 63.23 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 10.0 109.294 -167.276 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -147.91 -171.67 3.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.12 . . . . 10.0 109.31 -168.087 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 29.9 m -82.41 -34.83 28.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 10.0 109.958 176.443 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -172.22 -155.19 10.83 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.501 1.125 . . . . 10.0 111.026 179.183 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 149.97 -164.53 29.62 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 111.02 -0.832 . . . . 10.0 111.02 162.74 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 37.2 m80 -146.04 163.29 35.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 0.755 . . . . 10.0 109.628 -174.669 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 41.4 t -93.67 104.87 16.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 10.0 108.311 175.556 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 33.7 t80 -108.62 133.44 52.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 10.0 110.966 -178.123 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 43.21 49.38 5.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 10.0 109.283 -178.775 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 24.6 ttp 55.58 41.36 30.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 10.0 110.971 175.182 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 32.1 m -151.56 140.66 21.2 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.495 1.122 . . . . 10.0 110.029 169.82 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.839 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 43.3 t -72.83 98.32 2.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 10.0 108.283 -172.718 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 70.2 t80 -83.0 92.17 7.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 10.0 110.989 172.656 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . 0.673 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 90.6 m -83.54 153.39 24.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 10.0 108.307 -175.348 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 49.0 mt-10 -137.27 130.58 31.08 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 10.0 110.267 -168.419 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 90.85 39.37 5.83 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.472 1.108 . . . . 10.0 110.988 -175.71 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 8.9 mt -80.2 154.39 74.68 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.448 0.734 . . . . 10.0 109.331 -178.682 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 156.61 43.15 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.508 1.794 . . . . 10.0 110.988 168.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 44.5 mt-10 -87.46 -4.38 59.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 10.0 110.275 -164.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.3 p-10 -74.48 -27.0 60.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 10.0 109.295 -178.735 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -86.56 142.43 28.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 10.0 109.318 -178.152 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -93.0 148.89 21.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 10.0 109.273 170.81 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 11.2 m -136.68 157.54 36.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 10.0 109.302 -173.016 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.2 t -85.04 159.25 20.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 10.0 110.015 160.047 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 34.1 p-10 -147.21 36.59 0.92 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 10.0 109.319 -176.4 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.6 p -162.09 67.65 0.25 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.42 1.075 . . . . 10.0 110.026 -178.702 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 55.51 54.34 8.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 10.0 109.259 171.321 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.402 ' O ' ' C ' ' A' ' 57' ' ' ASN . 9.8 m 76.32 -69.26 0.16 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 10.0 110.481 165.904 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 57' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 56' ' ' THR . 10.0 p30 39.38 39.22 0.44 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 10.0 109.266 -178.797 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 12.1 mt . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 10.0 109.28 179.411 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 51.2 tptt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.304 -0.628 . . . . 10.0 109.304 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 29.7 m-20 -144.3 145.19 31.86 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.598 1.186 . . . . 10.0 109.316 176.931 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 152.74 -145.47 13.04 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.503 1.127 . . . . 10.0 111.038 -177.749 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 39.1 m-85 -117.78 110.75 39.91 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.518 0.775 . . . . 10.0 111.031 -165.259 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 146.8 33.39 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.514 1.797 . . . . 10.0 110.992 176.082 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 7.3 p -153.73 133.38 3.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 10.0 109.293 171.702 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -173.41 -71.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 10.0 109.299 175.775 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.3 p -81.77 -36.79 28.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.52 1.138 . . . . 10.0 110.029 -175.019 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.2 -14.13 59.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 10.0 109.289 -177.133 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 91.16 -62.77 2.83 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.509 1.13 . . . . 10.0 111.01 164.475 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 95.8 m -142.75 61.13 1.43 Allowed 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.323 -0.992 . . . . 10.0 108.323 178.794 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.4 mtmt 61.98 179.99 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 10.0 109.326 177.04 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 5.0 mp -99.0 0.37 43.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 10.0 109.28 -172.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 54.7 p 42.67 62.08 1.86 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 10.0 109.998 -168.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.5 p -71.47 148.45 46.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 10.0 108.265 -174.169 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 28.4 m -128.75 17.54 2.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.094 . . . . 10.0 109.3 171.857 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -163.33 147.04 10.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 10.0 109.275 -177.108 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 82.9 m-20 -66.74 -43.74 83.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 10.0 109.278 -170.83 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.2 p-10 -62.75 -30.53 71.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 10.0 109.343 -175.621 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 37.0 t80 -72.26 -25.46 61.62 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 10.0 111.001 -174.629 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 11.6 t -86.05 -48.88 8.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 10.0 108.315 172.493 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 42.7 t0 -57.9 -35.91 71.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 10.0 109.26 -159.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -66.16 -37.87 86.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 10.0 109.293 -174.569 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.09 -23.29 59.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 10.0 110.288 -173.271 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 26.9 m -70.59 -54.42 12.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 10.0 108.301 171.691 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 92.5 mttt -60.08 -40.2 88.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 10.0 109.309 -171.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 49.0 mtp -58.44 -32.84 69.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 10.0 110.984 -170.727 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.8 pttp -153.76 -63.54 0.14 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 10.0 109.26 -173.858 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.7 mmtp -66.76 -41.32 87.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 10.0 109.303 -147.27 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -155.16 -175.71 5.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 10.0 109.293 -164.166 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 63.4 m -81.29 -27.4 35.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 10.0 110.0 -173.83 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 175.23 -164.42 34.92 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.491 1.119 . . . . 10.0 111.004 -178.134 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 150.51 -159.8 28.29 Favored Glycine 0 CA--C 1.53 1.021 0 N-CA-C 111.006 -0.838 . . . . 10.0 111.006 163.904 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 87.2 m-70 -146.5 173.32 12.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 0.784 . . . . 10.0 109.558 -164.655 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 47.0 t -102.19 103.09 13.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 10.0 108.307 -177.948 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 56.7 t80 -103.33 124.5 48.79 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.117 . . . . 10.0 111.003 -175.907 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 42.43 53.06 4.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 10.0 109.274 175.721 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 2.0 tmm? 57.53 43.57 22.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.135 . . . . 10.0 111.002 175.047 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 3.3 m -158.41 140.23 13.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 10.0 110.008 174.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 35.0 t -79.54 103.16 9.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 10.0 108.295 -166.936 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 87.7 t80 -92.91 99.22 11.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 10.0 110.965 179.317 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 58.9 m -89.01 161.07 16.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 10.0 108.254 -178.934 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 46.5 mt-10 -134.52 134.02 40.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 10.0 110.303 -172.291 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 81.64 53.16 3.88 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.462 1.101 . . . . 10.0 110.985 -177.574 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 9.8 mt -88.43 157.19 50.4 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.519 0.776 . . . . 10.0 109.318 -174.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.97 143.26 28.96 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.48 1.779 . . . . 10.0 111.032 160.686 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 97.8 mt-10 -81.8 -21.34 37.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 10.0 110.288 -176.629 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 14.0 p30 -76.18 -17.88 59.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.125 . . . . 10.0 109.279 -176.666 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -83.3 148.36 27.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 10.0 109.287 174.33 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 13.1 tmtt? -77.33 107.75 9.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 10.0 109.344 -179.782 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 2.9 m -132.27 152.82 37.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 10.0 109.267 175.893 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 21.5 t -92.45 156.21 17.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 10.0 109.993 163.862 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 47.2 p-10 -138.85 26.29 2.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 10.0 109.288 160.551 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 7.8 p -128.7 71.86 1.43 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 10.0 110.055 -171.252 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 60.04 50.36 6.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 10.0 109.311 155.484 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 5.1 m 59.01 49.31 9.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.551 1.157 . . . . 10.0 110.406 157.728 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 12.1 p30 -89.74 -7.7 53.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 10.0 109.314 -175.831 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 46.4 mt . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 10.0 109.348 178.925 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 61.3 tttp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.309 -0.626 . . . . 10.0 109.309 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 25.3 m-20 -148.69 150.35 33.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 10.0 109.289 -172.795 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 151.23 -161.16 29.01 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.479 1.112 . . . . 10.0 111.007 177.27 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 37.1 m-85 -97.82 115.23 65.76 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.547 0.792 . . . . 10.0 111.046 177.345 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 129.87 12.73 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.491 1.785 . . . . 10.0 110.956 -177.053 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 33.5 m -138.78 126.56 27.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 10.0 109.314 -177.772 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -169.32 -72.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 10.0 109.281 179.307 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 57.0 p -81.4 -34.96 31.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 10.0 109.979 -174.927 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -77.55 -19.53 55.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 10.0 109.259 177.812 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 86.61 -68.06 3.34 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.509 1.131 . . . . 10.0 111.005 176.481 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 34.2 m -137.19 85.5 2.13 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.311 -0.996 . . . . 10.0 108.311 -172.557 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 40.6 mmtm 70.43 170.22 0.31 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 10.0 109.344 163.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.2 pp -143.31 131.85 22.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 10.0 109.291 173.652 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 48.7 m -80.65 80.07 7.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.101 . . . . 10.0 109.99 -171.553 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 21.9 p -62.31 146.04 52.15 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.518 1.136 . . . . 10.0 108.31 172.79 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 50.1 t -97.81 -18.29 6.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 10.0 109.29 -177.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -169.73 162.74 9.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 10.0 109.272 -166.372 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 93.7 m-20 -63.11 -42.31 99.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.582 1.176 . . . . 10.0 109.336 -175.539 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.0 p30 -65.48 -32.27 73.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 10.0 109.26 -179.104 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 18.9 t80 -73.04 -32.98 65.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 10.0 110.995 -177.311 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.678 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 6.6 t -70.55 -53.05 17.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 10.0 108.286 172.096 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 24.4 t70 -60.64 -45.75 92.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 10.0 109.302 -158.806 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 5.4 p30 -62.51 -30.77 71.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.119 . . . . 10.0 109.27 -176.642 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 49.8 tt0 -80.43 -31.07 37.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 10.0 110.333 -178.719 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 1.129 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 96.8 m -70.3 -49.82 45.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 10.0 108.285 179.695 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -74.91 -11.78 60.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 10.0 109.293 -170.004 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 22.1 ttm -49.55 -42.04 43.02 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 10.0 110.975 179.232 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 20.9 pttp -169.74 -48.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 10.0 109.35 -173.288 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 20.5 mmtp -54.76 -46.98 74.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 10.0 109.298 -169.272 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -142.49 -172.42 3.62 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.515 1.134 . . . . 10.0 109.259 -161.82 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 39.1 t -88.69 -31.9 18.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 10.0 110.032 174.621 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 179.28 -154.02 13.25 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.53 1.144 . . . . 10.0 111.063 179.938 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 145.73 -160.36 28.1 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 111.039 -0.824 . . . . 10.0 111.039 163.925 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 18.6 m-70 -139.99 168.23 20.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 0.777 . . . . 10.0 109.598 -163.422 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 44.5 t -105.51 100.06 9.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 10.0 108.279 -172.866 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 30.3 t80 -112.58 133.2 54.75 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 1.121 . . . . 10.0 111.019 -176.026 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' ALA . . . . . 0.469 ' O ' ' C ' ' A' ' 38' ' ' MET . . . 43.76 60.99 2.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 10.0 109.284 -177.088 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' MET . . . . . 0.469 ' C ' ' O ' ' A' ' 37' ' ' ALA . 18.3 ptt? 29.09 55.1 0.11 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.135 . . . . 10.0 111.011 -173.604 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 8.5 m -154.24 139.53 17.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 10.0 109.96 167.848 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 1.129 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 42.9 t -75.68 97.1 3.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 10.0 108.322 -168.952 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 86.0 t80 -77.44 96.02 4.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 10.0 110.975 172.65 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . 0.655 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 72.4 m -89.63 156.66 18.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 10.0 108.298 -173.015 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 50.6 mt-10 -135.76 133.31 37.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.091 . . . . 10.0 110.309 -169.086 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 82.68 59.99 2.14 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.504 1.128 . . . . 10.0 110.97 176.234 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 4.8 mp -96.35 159.04 32.86 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.503 0.767 . . . . 10.0 109.29 178.542 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 158.17 42.36 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.484 1.781 . . . . 10.0 111.008 160.712 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 46.7 mt-10 -80.39 -6.9 58.77 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.497 1.123 . . . . 10.0 110.309 -163.125 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 28.4 p-10 -81.36 -17.37 49.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.54 1.15 . . . . 10.0 109.323 -179.599 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.52 127.09 32.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.11 . . . . 10.0 109.296 -173.885 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 28.1 tptp -78.89 121.11 24.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 10.0 109.347 177.789 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.7 m -125.63 154.91 34.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 10.0 109.32 175.954 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 8.5 t -90.61 147.56 23.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 10.0 110.004 156.72 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 42.7 p-10 -145.69 38.19 1.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.446 1.091 . . . . 10.0 109.28 175.147 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 6.8 p -150.27 57.35 0.95 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 10.0 110.006 -173.734 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.51 52.06 10.39 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.512 1.132 . . . . 10.0 109.313 163.274 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 37.3 m 58.37 61.57 2.24 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 10.0 110.381 169.122 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 11.9 p-10 -84.55 -10.04 57.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 10.0 109.303 167.88 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 58.4 mt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.112 . . . . 10.0 109.278 166.779 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.315 -0.624 . . . . 10.0 109.315 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -144.32 143.62 31.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 10.0 109.24 -179.525 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 157.28 -157.58 28.2 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.461 1.101 . . . . 10.0 111.003 -177.196 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 13.1 m-85 -97.46 118.14 64.68 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.541 0.789 . . . . 10.0 110.974 178.265 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 131.19 14.06 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.472 1.775 . . . . 10.0 110.985 171.47 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 34.1 m -138.67 130.65 37.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 10.0 109.263 176.005 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -174.61 -70.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.105 . . . . 10.0 109.332 177.215 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 11.7 p -79.35 -35.79 40.37 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.122 . . . . 10.0 109.963 -174.793 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.3 -19.74 55.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 10.0 109.353 178.364 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 87.0 -80.51 1.73 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.492 1.12 . . . . 10.0 110.979 177.264 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 6.7 m -120.15 80.31 1.58 Allowed 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.328 -0.99 . . . . 10.0 108.328 -177.66 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.413 ' NZ ' ' HG1' ' A' ' 56' ' ' THR . 0.0 OUTLIER 69.66 -178.22 0.22 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.529 1.143 . . . . 10.0 109.31 159.93 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -140.14 133.99 30.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 10.0 109.356 162.597 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 18.7 p -79.72 78.78 6.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 10.0 109.996 -178.185 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.3 p -60.35 142.34 54.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 10.0 108.325 178.148 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 49.3 t -99.13 -16.79 6.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.109 . . . . 10.0 109.289 -179.34 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -164.88 161.12 20.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 10.0 109.313 -168.187 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 76.4 m-20 -66.11 -40.21 90.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 10.0 109.262 -172.636 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.2 p-10 -64.39 -34.85 79.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 10.0 109.308 179.619 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 24.9 t80 -68.82 -28.93 67.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 10.0 111.004 -175.495 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.7 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 14.6 t -77.93 -54.54 6.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 10.0 108.313 172.114 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 38.8 t70 -60.62 -42.45 96.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 10.0 109.302 -160.349 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 3.3 p30 -61.66 -30.35 70.67 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.467 1.104 . . . . 10.0 109.282 -176.276 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 19.5 tt0 -87.55 -28.74 21.78 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.125 . . . . 10.0 110.274 -176.17 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.989 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 85.6 m -72.59 -54.77 8.21 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 10.0 108.291 -178.225 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.42 -17.69 60.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 10.0 109.31 -158.252 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 18.8 ptt? -69.62 -22.34 63.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 10.0 111.008 -171.289 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.2 tmtp? -160.35 -55.08 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 10.0 109.285 -168.918 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 68.2 mmtt -64.28 -44.73 90.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 10.0 109.284 -164.804 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -149.07 -176.27 5.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 10.0 109.317 -159.307 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 27.9 p -85.97 -29.61 23.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 10.0 109.965 175.265 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -160.66 -162.81 12.91 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.509 1.131 . . . . 10.0 110.976 173.749 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -178.15 166.61 36.79 Favored Glycine 0 CA--C 1.53 0.992 0 N-CA-C 110.99 -0.844 . . . . 10.0 110.99 171.564 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -144.74 176.14 9.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 0.768 . . . . 10.0 109.588 164.614 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 42.6 t -102.7 106.79 17.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.429 1.081 . . . . 10.0 108.336 -170.222 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 40.9 t80 -108.86 123.41 49.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 10.0 110.96 -179.046 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 42.69 51.93 5.0 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.452 1.095 . . . . 10.0 109.278 177.062 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 29.8 ttp 54.64 43.32 30.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 10.0 110.987 175.929 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 14.8 m -151.41 136.07 17.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 10.0 110.022 168.592 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.989 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 36.3 t -73.5 95.78 2.31 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.527 1.142 . . . . 10.0 108.342 -169.386 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 53.0 t80 -79.73 95.55 6.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 10.0 110.998 176.075 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . 0.497 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 81.5 m -86.93 152.5 22.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 10.0 108.275 -175.583 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 37.9 mt-10 -131.36 121.91 25.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 10.0 110.3 -161.357 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 80.03 68.98 1.43 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.44 1.088 . . . . 10.0 111.023 178.796 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.6 mp -97.42 159.25 31.6 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.507 0.769 . . . . 10.0 109.264 176.165 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 153.93 42.14 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.504 1.792 . . . . 10.0 111.0 162.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.5 pt-20 -67.91 -21.82 65.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.451 1.094 . . . . 10.0 110.314 -162.293 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 25.3 p-10 -68.43 -30.31 69.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 10.0 109.298 -176.608 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -89.5 86.7 6.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.147 . . . . 10.0 109.313 -179.606 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.73 151.32 42.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 10.0 109.322 -179.083 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 30.4 m -136.04 163.6 33.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 10.0 109.329 -178.53 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 9.2 t -103.27 153.24 20.61 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.494 1.121 . . . . 10.0 110.019 165.121 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.2 p-10 -132.02 30.06 4.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 10.0 109.313 160.145 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.4 p -112.46 42.49 1.81 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 10.0 109.962 -162.801 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.63 55.37 6.45 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 10.0 109.307 162.607 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.413 ' HG1' ' NZ ' ' A' ' 12' ' ' LYS . 22.6 m 60.7 55.13 3.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.466 1.104 . . . . 10.0 110.403 169.275 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 18.9 p-10 -75.06 -26.7 59.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.115 . . . . 10.0 109.287 165.259 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 3.1 mt -82.75 153.62 3.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 10.0 109.281 172.317 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.406 ' SG ' ' O ' ' A' ' 59' ' ' CYS . 16.8 p -84.82 56.02 3.71 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.469 1.106 . . . . 10.0 108.344 -161.094 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.009 0 O-C-N 124.529 1.143 . . . . 10.0 111.027 -175.102 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 61.4 tttp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -143.36 148.31 36.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 10.0 109.31 -171.302 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 153.86 -165.45 31.62 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.475 1.109 . . . . 10.0 111.033 175.39 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -95.89 116.28 66.12 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.477 0.751 . . . . 10.0 111.025 174.339 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 128.62 11.62 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.496 1.787 . . . . 10.0 111.022 -176.641 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 30.1 m -137.33 125.18 31.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 10.0 109.323 -177.879 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -170.94 -75.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 10.0 109.316 176.807 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 51.3 p -74.85 -36.61 62.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.434 1.084 . . . . 10.0 110.002 -167.583 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -85.1 -20.11 30.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 10.0 109.284 -176.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 88.02 -79.68 1.7 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.451 1.095 . . . . 10.0 111.012 -174.805 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 61.6 m -114.99 76.73 1.01 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.253 -1.017 . . . . 10.0 108.253 -170.451 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 78.81 145.87 0.09 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.124 . . . . 10.0 109.308 151.811 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 13.1 mt -68.72 -19.78 64.37 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.118 . . . . 10.0 109.297 175.48 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 17.9 m 59.43 55.99 3.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 10.0 109.982 170.573 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.3 p -73.18 151.37 41.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 10.0 108.336 -179.727 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.4 t -128.4 17.05 2.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 10.0 109.336 172.044 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -165.28 154.83 12.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 10.0 109.308 -176.01 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 72.4 m-20 -73.92 -46.89 41.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 10.0 109.301 -170.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 9.0 p-10 -62.94 -33.79 76.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.142 . . . . 10.0 109.272 -177.744 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 54.6 t80 -65.82 -33.05 74.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 10.0 110.998 -176.523 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.492 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 16.4 t -76.49 -53.09 8.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.105 . . . . 10.0 108.316 175.65 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 20.4 t70 -51.67 -49.1 63.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.439 1.087 . . . . 10.0 109.288 -166.373 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 4.8 p30 -69.28 -31.31 69.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.12 . . . . 10.0 109.297 -171.516 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 -93.47 -12.59 29.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 10.0 110.304 -168.32 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 1.101 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 98.6 m -77.3 -47.98 18.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 10.0 108.291 170.213 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.6 ptmt -75.3 -18.86 59.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.453 1.096 . . . . 10.0 109.265 -163.928 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 21.7 ptt? -65.65 -25.37 67.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.142 . . . . 10.0 111.011 -171.116 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 34.8 ttmt -160.0 -60.24 0.06 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 10.0 109.301 -172.29 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.6 mmtp -64.56 -39.85 94.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 10.0 109.27 -159.394 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -148.59 -171.36 3.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 10.0 109.328 -164.116 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 3.3 p -88.47 -29.26 20.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 10.0 110.012 174.837 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -178.67 -157.39 19.18 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.447 1.092 . . . . 10.0 111.035 -178.764 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 149.44 -163.18 29.21 Favored Glycine 0 CA--C 1.53 0.976 0 N-CA-C 111.007 -0.837 . . . . 10.0 111.007 168.327 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 55.9 t-80 -145.92 160.5 41.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 0.743 . . . . 10.0 109.591 -168.35 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 39.9 t -93.5 106.29 18.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 10.0 108.241 -177.027 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 57.6 t80 -115.34 129.61 56.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 10.0 111.032 -179.365 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 43.81 54.84 5.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.112 . . . . 10.0 109.322 -178.496 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 3.6 mpp? 52.08 32.53 10.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.155 . . . . 10.0 111.017 175.893 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 14.6 m -144.26 128.25 17.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 10.0 109.993 179.601 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 1.101 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 42.2 t -74.72 95.0 2.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 10.0 108.278 -168.87 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 70.5 t80 -73.23 91.36 1.67 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 10.0 111.022 174.205 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . 0.582 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 73.6 m -86.09 152.94 22.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 10.0 108.281 -175.068 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 31.5 mt-10 -136.63 125.03 23.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 10.0 110.272 -164.566 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 92.5 52.32 2.18 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.509 1.13 . . . . 10.0 111.02 178.131 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 4.1 mp -89.84 159.29 43.45 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.48 0.753 . . . . 10.0 109.282 -179.161 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 156.55 43.07 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.5 1.79 . . . . 10.0 110.993 160.274 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -82.92 -2.99 56.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 10.0 110.319 -162.53 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 28.4 p-10 -82.6 -16.66 47.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 10.0 109.345 178.345 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.26 127.47 32.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.13 . . . . 10.0 109.324 -172.847 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 28.4 tptp -76.15 118.26 18.71 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 10.0 109.306 174.435 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 4.0 m -123.2 164.26 21.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 10.0 109.282 174.491 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 11.0 t -114.13 155.3 26.28 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 10.0 110.025 162.205 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.6 p-10 -135.44 32.53 3.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 10.0 109.29 166.144 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 5.7 p -125.03 59.87 1.22 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 10.0 109.994 -162.795 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 54.32 54.14 9.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 10.0 109.31 174.216 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 6.6 m 72.05 -64.77 0.38 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 10.0 110.398 178.439 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . 0.484 ' O ' ' CG ' ' A' ' 57' ' ' ASN . 0.0 OUTLIER 71.18 -0.44 3.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 10.0 109.303 166.733 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -141.24 168.41 15.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 10.0 109.328 -168.13 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 17.1 p -83.01 55.28 3.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 10.0 108.286 -168.07 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.034 0 O-C-N 124.499 1.124 . . . . 10.0 110.991 -172.667 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 17.1 ttmm . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.306 -0.627 . . . . 10.0 109.306 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 42.9 m-20 -125.22 137.75 54.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.552 1.157 . . . . 10.0 109.314 -179.768 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 166.9 -154.63 25.18 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.499 1.124 . . . . 10.0 110.989 -175.871 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 88.6 m-85 -114.56 100.85 53.81 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.537 0.786 . . . . 10.0 110.98 177.39 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 144.33 30.0 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.47 1.774 . . . . 10.0 110.995 -169.06 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.8 m -139.36 134.11 39.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 10.0 109.292 170.252 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -170.4 -70.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 10.0 109.283 174.038 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 96.4 p -84.17 -26.5 28.76 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 10.0 109.977 -178.834 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.64 -21.52 19.98 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.552 1.158 . . . . 10.0 109.265 -169.367 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 78.66 -68.18 3.04 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.504 1.127 . . . . 10.0 111.002 177.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 27.8 m -109.82 168.06 9.7 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.286 -1.005 . . . . 10.0 108.286 -179.123 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -72.13 160.71 31.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 10.0 109.313 -172.241 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -91.04 122.46 33.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 10.0 109.269 176.428 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 78.1 p -77.55 95.13 4.46 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.098 . . . . 10.0 109.982 178.835 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 30.2 p -72.06 147.99 46.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 10.0 108.307 -178.31 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 35.6 m -116.51 -4.61 11.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 10.0 109.331 172.89 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -171.35 157.63 5.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 10.0 109.262 -171.487 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 70.8 m-20 -70.23 -40.15 74.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 10.0 109.303 -172.788 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.2 p-10 -66.51 -32.82 74.41 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.541 1.15 . . . . 10.0 109.301 178.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 45.1 t80 -78.1 -23.39 47.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 10.0 110.999 -175.408 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 15.9 t -75.25 -55.77 5.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 10.0 108.258 167.534 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 24.8 t70 -58.44 -48.73 79.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 10.0 109.275 -163.857 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 30.1 p-10 -63.73 -30.57 71.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 10.0 109.314 -174.431 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 45.7 tt0 -82.85 -22.83 33.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 10.0 110.286 -176.503 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 1.044 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 95.9 m -79.55 -48.17 14.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.445 1.091 . . . . 10.0 108.334 177.811 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -80.69 -12.79 59.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 10.0 109.287 -163.323 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 23.9 ptt? -57.5 -26.62 61.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.099 . . . . 10.0 111.01 -175.742 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 40.5 ttmt -158.79 -58.45 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 10.0 109.261 -176.042 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 28.7 mmtp -67.18 -47.55 70.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 10.0 109.29 -161.832 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -123.24 -176.58 3.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 10.0 109.309 -159.925 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 59.7 p -94.76 -32.7 13.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 10.0 110.001 169.452 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -157.38 -167.15 18.02 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.484 1.115 . . . . 10.0 110.992 178.767 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -176.81 167.49 38.91 Favored Glycine 0 CA--C 1.53 0.985 0 N-CA-C 110.984 -0.846 . . . . 10.0 110.984 175.187 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -145.14 161.66 38.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 0.751 . . . . 10.0 109.59 172.457 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 43.3 t -95.45 106.19 18.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 10.0 108.279 -170.045 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 11.0 t80 -87.85 160.61 17.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.13 . . . . 10.0 111.022 167.837 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -55.89 -32.43 63.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 10.0 109.313 -169.135 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 21.6 mmt -77.03 -52.74 8.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.554 1.159 . . . . 10.0 111.021 -176.57 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 63.1 m -168.05 173.22 8.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 10.0 109.991 -164.115 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 1.044 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 39.0 t -64.01 111.14 2.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 10.0 108.293 175.274 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 90.5 t80 -89.62 102.2 14.88 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 10.0 111.001 172.106 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 96.8 m -88.19 153.81 20.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 10.0 108.324 -170.357 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 48.5 mt-10 -137.73 137.84 38.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 10.0 110.317 -169.249 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 80.92 39.23 13.69 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.483 1.115 . . . . 10.0 110.988 -179.692 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 6.2 mt -77.83 152.92 80.45 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.475 0.75 . . . . 10.0 109.302 173.505 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 156.74 42.88 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.489 1.784 . . . . 10.0 110.996 162.302 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 46.2 mt-10 -79.51 -11.91 59.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 10.0 110.291 -164.927 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 28.8 p-10 -73.55 -22.38 60.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 10.0 109.336 -178.423 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -80.87 129.27 34.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.145 . . . . 10.0 109.332 -179.444 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 14.8 tmtt? -79.24 132.26 36.44 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.521 1.138 . . . . 10.0 109.27 178.751 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.8 m -127.32 151.13 33.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.455 1.097 . . . . 10.0 109.318 -179.214 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 24.8 t -91.7 154.17 19.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 10.0 109.994 161.327 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.6 p-10 -130.5 33.02 4.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.128 . . . . 10.0 109.309 159.883 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.6 p -123.82 48.0 1.95 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.148 . . . . 10.0 110.038 -168.031 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 59.73 40.56 19.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 10.0 109.253 164.733 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 91.7 m 55.64 70.76 0.6 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 10.0 110.389 170.513 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 9.8 p30 -88.43 -13.42 40.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 10.0 109.312 -175.069 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . 0.42 ' O ' ' N ' ' A' ' 60' ' ' GLY . 29.5 mt -95.65 133.99 34.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 10.0 109.307 179.311 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 10.5 m 50.0 -83.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 10.0 108.287 -156.485 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . 0.42 ' N ' ' O ' ' A' ' 58' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.012 0 O-C-N 124.496 1.123 . . . . 10.0 110.991 -172.712 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 16.2 pttm . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.312 -0.625 . . . . 10.0 109.312 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 23.1 m-20 -133.63 152.7 51.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 10.0 109.309 -172.598 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 155.24 -153.71 24.98 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.501 1.125 . . . . 10.0 110.972 176.948 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 25.3 m-85 -107.46 111.55 62.9 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.53 0.782 . . . . 10.0 111.05 178.082 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 139.97 24.91 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.503 1.791 . . . . 10.0 110.98 177.731 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.2 m -135.38 129.76 49.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.566 1.166 . . . . 10.0 109.253 172.497 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -176.0 -71.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 10.0 109.319 179.492 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.2 p -81.84 -32.11 31.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.566 1.166 . . . . 10.0 109.995 -172.162 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 2.9 ptpt -77.33 -24.02 50.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 10.0 109.333 178.146 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 92.22 -73.42 1.49 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.496 1.123 . . . . 10.0 111.046 -174.926 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 88.6 m -135.8 88.13 2.37 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.276 -1.009 . . . . 10.0 108.276 -173.15 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.5 mptt 72.01 154.68 0.14 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.137 . . . . 10.0 109.29 166.326 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 12.3 tp -96.07 -29.29 14.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.132 . . . . 10.0 109.332 -173.553 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 27.4 m 55.22 76.39 0.26 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 10.0 109.977 -175.654 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 25.6 p -64.49 147.07 53.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 10.0 108.304 -177.306 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 54.6 t -100.09 -22.04 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 10.0 109.296 175.816 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -168.6 165.07 12.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.157 . . . . 10.0 109.293 -166.511 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 69.6 m-20 -67.5 -45.89 74.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 10.0 109.304 -173.444 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 17.1 p-10 -67.73 -38.05 83.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 10.0 109.303 -178.029 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 39.7 t80 -61.25 -37.73 84.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 10.0 111.012 -179.532 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 9.9 t -67.09 -61.04 2.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 10.0 108.313 173.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 25.9 t0 -57.28 -47.75 80.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 10.0 109.266 -163.154 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.4 p-10 -66.46 -28.88 68.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.12 . . . . 10.0 109.304 -172.57 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 41.2 tt0 -86.27 -27.3 24.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.136 . . . . 10.0 110.288 -174.463 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 1.24 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 81.5 m -73.43 -50.47 21.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 10.0 108.298 173.458 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 11.6 ptmt -79.28 -8.36 59.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 10.0 109.361 -166.371 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 27.9 ttm -53.54 -41.07 66.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 10.0 110.963 171.306 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.1 tmtp? -164.81 -53.15 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 10.0 109.266 -157.204 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 65.9 mmtt -64.19 -43.47 95.0 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 10.0 109.273 -165.295 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -148.1 -174.19 4.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 10.0 109.308 -161.036 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 23.7 m -88.25 -32.92 18.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.572 1.17 . . . . 10.0 110.042 174.923 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -154.2 -167.98 17.05 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.501 1.125 . . . . 10.0 111.015 178.534 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -176.16 164.52 34.5 Favored Glycine 0 CA--C 1.53 1.018 0 N-CA-C 110.997 -0.841 . . . . 10.0 110.997 171.253 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 63.9 t-80 -141.72 156.72 45.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 0.765 . . . . 10.0 109.626 169.379 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 40.9 t -87.09 112.88 22.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 10.0 108.301 -172.071 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 8.4 t80 -103.03 161.86 13.41 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.147 . . . . 10.0 111.018 169.785 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -56.51 -34.84 67.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 10.0 109.312 -170.578 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 19.8 mmt -72.48 -46.4 55.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 10.0 110.992 -177.777 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 177.38 -179.43 0.22 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 10.0 110.005 -177.415 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 1.24 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 41.0 t -58.96 107.27 0.51 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 10.0 108.275 175.217 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 86.0 t80 -79.47 97.11 6.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 10.0 110.998 168.651 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . 0.452 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 86.8 m -85.31 155.34 21.39 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 10.0 108.295 -172.702 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -133.65 120.67 20.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 10.0 110.334 -162.546 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 80.86 67.42 1.55 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.523 1.139 . . . . 10.0 111.037 175.736 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.3 mp -95.65 158.93 33.62 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.483 0.754 . . . . 10.0 109.296 176.904 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 153.85 41.95 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.538 1.81 . . . . 10.0 111.04 159.722 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 11.1 pt-20 -66.39 -23.16 66.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 10.0 110.319 -162.918 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 24.6 p-10 -70.63 -31.07 67.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 10.0 109.305 -172.102 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -87.35 77.21 8.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 10.0 109.311 -175.941 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.8 151.13 26.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 10.0 109.309 -169.634 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 11.8 m -130.23 162.03 38.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 10.0 109.297 -177.411 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 19.6 t -94.11 153.56 18.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.434 1.083 . . . . 10.0 109.975 162.903 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -130.97 32.5 4.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.107 . . . . 10.0 109.292 160.707 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.5 p -127.0 31.88 5.2 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.495 1.122 . . . . 10.0 109.987 -164.764 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 57.2 55.37 5.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 10.0 109.303 162.759 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 26.0 m 62.34 82.6 0.17 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 10.0 110.347 170.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 10.1 p30 -102.75 -9.04 20.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 10.0 109.279 165.513 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 2.6 mp -91.7 137.07 22.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 10.0 109.334 -177.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 51.2 m 46.21 49.67 12.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 10.0 108.313 -156.193 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.041 0 O-C-N 124.511 1.132 . . . . 10.0 111.008 178.509 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 87.5 tttt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.311 -0.626 . . . . 10.0 109.311 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 5.3 m-20 -145.23 150.96 37.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 10.0 109.266 -179.342 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 159.46 -161.58 32.26 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.517 1.136 . . . . 10.0 110.983 -179.308 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 11.4 m-85 -98.23 118.43 63.57 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.49 0.759 . . . . 10.0 110.97 176.092 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 135.56 19.29 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.509 1.794 . . . . 10.0 111.017 176.849 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 29.2 m -141.19 141.72 30.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 10.0 109.286 171.722 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -166.12 -74.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 10.0 109.283 175.421 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 58.4 p -87.58 -31.86 19.63 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.459 1.099 . . . . 10.0 109.991 -176.248 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 2.0 ptpt -73.85 -24.91 59.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 10.0 109.301 -175.541 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 79.71 -75.99 2.06 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.505 1.128 . . . . 10.0 110.957 179.573 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -110.0 71.81 0.77 Allowed 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.315 -0.994 . . . . 10.0 108.315 -174.287 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 70.0 177.66 0.26 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 10.0 109.316 161.943 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -121.79 121.23 36.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 10.0 109.323 160.35 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 37.8 m -75.59 81.64 2.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 10.0 110.008 -172.47 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 17.0 p -60.88 143.72 54.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.103 . . . . 10.0 108.342 177.058 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 3.7 p -103.37 -11.29 9.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.134 . . . . 10.0 109.296 178.921 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -165.79 162.09 18.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 10.0 109.326 -171.14 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 71.4 m-80 -71.76 -42.44 67.21 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 10.0 109.317 -174.635 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 6.8 p30 -63.27 -34.59 78.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 10.0 109.315 178.709 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 50.0 t80 -72.27 -34.59 68.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 10.0 110.997 -176.904 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.413 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 8.5 t -66.04 -51.38 58.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 10.0 108.276 170.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 37.9 t70 -57.38 -49.19 76.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.566 1.166 . . . . 10.0 109.326 -162.691 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 3.7 p-10 -69.32 -30.32 68.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 10.0 109.3 -175.157 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 53.5 tt0 -80.17 -23.37 41.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 10.0 110.329 -174.733 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.975 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 85.9 m -70.48 -53.78 14.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 10.0 108.32 174.058 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.5 ptpt -81.22 -7.35 59.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 10.0 109.361 -170.035 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 4.9 tmm? -47.8 -36.5 11.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.116 . . . . 10.0 111.013 166.958 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 38.6 ttmt -146.01 -64.04 0.31 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.105 . . . . 10.0 109.259 -174.314 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 23.4 mtpt -78.98 -53.12 7.36 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.112 . . . . 10.0 109.269 -151.694 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -124.63 -173.27 2.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 10.0 109.311 -151.637 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 51.7 m -84.82 -30.74 24.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 10.0 109.953 176.559 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 173.17 -149.07 10.86 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.487 1.117 . . . . 10.0 110.989 -177.858 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 143.43 -162.41 27.63 Favored Glycine 0 CA--C 1.53 1.015 0 N-CA-C 110.978 -0.849 . . . . 10.0 110.978 162.938 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 55.5 m-70 -141.49 166.96 23.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 0.784 . . . . 10.0 109.609 -164.902 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 43.9 t -103.25 99.5 9.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 10.0 108.294 -171.43 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 6.0 t80 -117.6 134.83 54.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 10.0 111.033 -175.705 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . 0.446 ' O ' ' C ' ' A' ' 38' ' ' MET . . . 45.44 62.83 2.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 10.0 109.335 -177.475 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' MET . . . . . 0.446 ' C ' ' O ' ' A' ' 37' ' ' ALA . 19.9 ptt? 31.46 48.65 0.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 10.0 111.01 -176.274 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 49.9 m -151.84 133.81 14.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 10.0 110.018 175.6 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.975 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 48.9 t -71.89 96.35 1.67 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 10.0 108.296 -175.51 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 65.5 t80 -75.85 92.94 3.11 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.13 . . . . 10.0 110.957 173.784 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . 0.59 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 98.7 m -86.69 148.63 25.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 10.0 108.313 -172.124 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 96.7 mt-10 -119.25 129.65 55.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 10.0 110.285 -168.566 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 79.35 57.39 3.16 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.588 1.18 . . . . 10.0 111.044 179.787 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 21.5 mt -87.83 155.96 52.8 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.496 0.762 . . . . 10.0 109.288 -174.748 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 152.41 40.55 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.508 1.793 . . . . 10.0 110.966 176.308 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -75.9 -18.71 59.28 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 10.0 110.296 -165.038 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 3.8 p-10 -86.32 -10.08 55.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.101 . . . . 10.0 109.275 -172.936 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -83.8 139.68 32.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 10.0 109.344 -177.185 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 13.8 tmtt? -82.57 128.31 34.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.088 . . . . 10.0 109.316 171.107 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 12.2 m -133.24 158.16 42.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 10.0 109.301 -175.441 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 11.6 t -111.74 149.46 31.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.552 1.158 . . . . 10.0 109.97 164.87 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.1 p-10 -141.32 48.56 1.66 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.532 1.145 . . . . 10.0 109.28 171.081 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 16.3 p -130.31 33.67 4.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 10.0 110.016 -161.267 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 55.38 50.78 14.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.556 1.16 . . . . 10.0 109.338 175.044 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 96.5 m 59.72 70.72 0.62 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 10.0 110.37 167.313 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 8.4 p30 -84.8 -20.02 31.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 10.0 109.308 163.4 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . 0.509 ' O ' ' C ' ' A' ' 59' ' ' CYS . 59.4 mt -87.46 157.49 3.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 10.0 109.329 176.937 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.509 ' C ' ' O ' ' A' ' 58' ' ' ILE . 34.5 m -38.14 -58.76 0.93 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 10.0 108.298 -169.269 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.98 0 O-C-N 124.476 1.11 . . . . 10.0 111.015 -176.966 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 13.6 ptmt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.308 -0.627 . . . . 10.0 109.308 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -145.27 148.16 33.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 10.0 109.31 179.146 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 157.66 -157.67 28.37 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.517 1.136 . . . . 10.0 111.012 -179.778 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 4.4 m-85 -100.89 109.91 59.39 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.47 0.747 . . . . 10.0 111.003 174.605 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 154.99 42.8 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.518 1.799 . . . . 10.0 111.036 -173.616 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 m -127.65 142.65 43.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 10.0 109.269 177.764 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -179.9 -71.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 10.0 109.324 167.864 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.6 p -80.73 -15.62 56.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 10.0 109.998 -149.209 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -123.57 16.49 9.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 10.0 109.309 174.826 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 85.22 -66.18 3.88 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.481 1.113 . . . . 10.0 111.031 -179.091 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 85.1 m -122.14 117.48 26.36 Favored 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 108.309 -0.997 . . . . 10.0 108.309 -176.584 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 24.0 mmtm 75.82 110.45 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 10.0 109.288 152.779 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 9.2 mp -67.63 109.93 3.5 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.505 1.128 . . . . 10.0 109.315 158.686 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 68.7 m -112.67 108.79 17.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 10.0 109.974 -168.556 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.7 p -68.24 154.89 40.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 10.0 108.291 174.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 27.8 m -129.53 17.28 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 10.0 109.309 176.332 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -169.47 154.91 5.9 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 10.0 109.296 -178.828 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 66.9 m-80 -62.08 -41.21 97.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.514 1.134 . . . . 10.0 109.275 -162.368 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.3 p30 -81.31 -25.45 36.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.474 1.108 . . . . 10.0 109.266 -172.293 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 52.9 t80 -61.52 -34.48 75.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 10.0 111.007 -158.514 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.403 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 44.8 t -59.45 -44.23 92.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 10.0 108.269 -176.515 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 27.1 t70 -61.17 -50.91 71.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 10.0 109.272 -164.511 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.5 p-10 -68.11 -39.06 82.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 10.0 109.321 179.445 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 62.8 tt0 -58.58 -36.7 74.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 10.0 110.315 -178.437 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 1.05 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 78.0 m -83.13 -51.71 7.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 10.0 108.294 -174.527 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 9.1 ptmm? -72.29 -24.43 61.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.111 . . . . 10.0 109.257 -160.601 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 20.2 ptt? -62.88 -25.39 68.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 10.0 110.996 -171.744 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.43 -57.39 0.09 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 10.0 109.327 -172.381 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 60.0 mmtt -62.07 -51.97 65.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 10.0 109.344 -162.443 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -137.79 -176.82 4.55 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.508 1.13 . . . . 10.0 109.301 -160.741 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 48.2 t -80.47 -36.25 33.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 10.0 110.005 174.426 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -156.43 -164.69 13.69 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.54 1.15 . . . . 10.0 110.949 178.718 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 174.19 163.88 28.29 Favored Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.012 -0.835 . . . . 10.0 111.012 175.796 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 69.1 t60 -143.57 150.07 38.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 0.745 . . . . 10.0 109.572 174.263 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 52.8 t -84.2 87.5 7.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 10.0 108.314 -171.335 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 79.1 t80 -67.1 151.0 48.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 10.0 110.969 162.204 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -58.52 -40.89 84.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 10.0 109.32 -160.353 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -73.96 -40.7 62.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.434 1.084 . . . . 10.0 110.949 -170.733 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.9 m -173.72 169.09 4.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.146 . . . . 10.0 109.995 -175.121 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 1.05 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 20.2 t -67.19 107.51 2.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 10.0 108.282 -173.091 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 74.7 t80 -79.08 97.89 6.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 10.0 111.03 170.171 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . 0.526 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 84.5 m -87.4 147.46 25.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 10.0 108.271 -175.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 44.9 mt-10 -128.63 123.75 34.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 10.0 110.307 -167.284 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 85.09 44.66 6.21 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.498 1.124 . . . . 10.0 111.022 -176.688 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 22.9 mt -73.64 157.66 87.29 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.533 0.784 . . . . 10.0 109.268 171.178 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 156.63 42.89 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.518 1.799 . . . . 10.0 111.002 167.95 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 46.8 mt-10 -71.33 -20.91 62.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 10.0 110.31 -166.701 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 19.1 p30 -82.68 -9.92 59.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 1.14 . . . . 10.0 109.283 -173.219 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -76.09 149.0 37.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 10.0 109.312 -176.854 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 29.4 tptp -101.44 124.29 46.87 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 10.0 109.324 -179.894 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 2.4 m -129.87 170.33 19.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 10.0 109.284 -179.073 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 15.3 t -114.44 156.36 24.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 10.0 109.993 144.79 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 43.9 p-10 -145.23 33.34 1.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 10.0 109.331 172.277 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 10.9 p -145.43 61.7 1.28 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 10.0 109.985 -172.517 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.64 48.27 16.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 10.0 109.291 178.93 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 57' ' ' ASN . 3.1 m 74.89 -74.24 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 10.0 110.404 168.074 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 56' ' ' THR . 7.8 p30 33.7 42.34 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 10.0 109.266 -168.1 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 8.4 mt -144.51 138.41 23.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 10.0 109.334 177.414 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 14.1 m 44.2 59.34 3.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.562 1.164 . . . . 10.0 108.318 -163.341 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.974 0 O-C-N 124.505 1.128 . . . . 10.0 110.997 -178.844 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 29.7 tptt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.316 -0.624 . . . . 10.0 109.316 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -149.23 142.53 25.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 10.0 109.369 -178.538 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 153.65 -141.25 8.15 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.51 1.131 . . . . 10.0 110.997 179.788 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 9.2 m-85 -108.05 102.87 47.92 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.514 0.773 . . . . 10.0 110.999 -178.662 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 149.42 36.75 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.45 1.763 . . . . 10.0 111.016 -167.333 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 1.9 p -143.88 124.69 9.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.446 1.091 . . . . 10.0 109.327 174.074 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -170.3 -73.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.11 . . . . 10.0 109.289 173.222 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.9 p -81.7 -21.36 38.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 10.0 109.984 -175.676 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.6 -12.46 27.42 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 10.0 109.305 -172.328 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 84.81 -67.74 3.63 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.537 1.148 . . . . 10.0 110.972 167.198 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 96.7 m -135.63 54.73 1.9 Allowed 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.268 -1.012 . . . . 10.0 108.268 -177.171 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 70.65 165.26 0.28 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 10.0 109.251 167.912 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 11.1 mp -74.64 -32.31 62.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.584 1.177 . . . . 10.0 109.304 164.452 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.436 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 1.4 m 72.46 -54.7 0.68 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 10.0 110.0 -172.174 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.436 ' SG ' ' O ' ' A' ' 14' ' ' SER . 0.6 OUTLIER 74.12 134.64 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.449 1.093 . . . . 10.0 108.263 160.127 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 6.6 p -135.38 14.97 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 10.0 109.276 177.666 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -165.65 150.0 8.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 10.0 109.337 -173.577 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 23.0 m120 -74.25 -43.92 55.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 10.0 109.312 -168.756 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 6.4 p30 -64.12 -36.24 83.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 10.0 109.282 -179.698 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 68.1 t80 -64.42 -33.46 75.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 10.0 110.971 -173.61 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.564 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 12.5 t -76.3 -58.61 3.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 10.0 108.31 172.292 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 25.4 t0 -60.43 -42.35 95.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 10.0 109.28 -158.717 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.0 p30 -60.3 -32.58 71.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.118 . . . . 10.0 109.336 -174.498 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 36.2 tt0 -88.75 -27.57 21.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 10.0 110.301 -175.248 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.733 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 97.2 m -62.23 -55.11 31.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.153 . . . . 10.0 108.298 172.665 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -75.2 -15.31 60.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 10.0 109.31 -168.825 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 53.1 ttm -50.59 -48.9 57.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 10.0 110.962 -174.03 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 19.6 pttp -172.14 -44.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.147 . . . . 10.0 109.267 -170.171 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 3.4 mmpt? -53.92 -45.42 71.17 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.54 1.15 . . . . 10.0 109.292 -177.288 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -143.28 -179.13 6.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 10.0 109.299 -163.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 19.4 m -82.3 -30.71 30.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 10.0 110.011 175.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 160.21 -173.12 36.79 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.545 1.153 . . . . 10.0 110.997 -175.424 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 154.35 -151.14 22.86 Favored Glycine 0 CA--C 1.531 1.05 0 N-CA-C 110.977 -0.849 . . . . 10.0 110.977 169.822 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 31.3 t60 -145.42 153.42 41.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.559 0.799 . . . . 10.0 109.569 -154.376 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 35.1 t -90.84 99.09 12.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 10.0 108.319 177.645 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 67.2 t80 -116.45 128.25 55.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 10.0 110.976 -171.335 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 43.97 52.17 6.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 10.0 109.304 172.773 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 9.5 tpt 56.98 39.81 29.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 10.0 110.983 173.354 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 74.9 m -156.68 145.19 19.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 10.0 110.015 165.188 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.733 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 35.4 t -78.41 99.29 6.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 10.0 108.289 -176.908 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 71.6 t80 -78.55 95.96 5.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.107 . . . . 10.0 111.018 176.355 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . 0.635 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 83.5 m -96.58 154.12 17.46 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.111 . . . . 10.0 108.264 -179.641 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 44.7 mt-10 -129.89 132.44 46.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.132 . . . . 10.0 110.316 -171.847 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 88.1 57.55 1.89 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.444 1.09 . . . . 10.0 111.02 179.656 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -89.03 158.3 47.22 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.542 0.79 . . . . 10.0 109.331 -178.747 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 156.34 42.77 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.521 1.801 . . . . 10.0 110.955 160.615 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 55.4 mm-40 -64.3 -31.45 72.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 10.0 110.303 -172.274 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 19.8 p30 -73.65 -19.41 60.85 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.541 1.151 . . . . 10.0 109.279 -172.497 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -86.1 93.24 8.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.127 . . . . 10.0 109.301 178.4 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 14.9 tmtt? -60.57 136.56 58.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 10.0 109.306 -177.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 4.5 m -120.89 145.54 27.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 10.0 109.3 177.108 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 4.0 t -82.55 160.9 22.47 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.513 1.133 . . . . 10.0 110.018 157.423 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 36.7 p-10 -147.25 34.71 0.89 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.477 1.111 . . . . 10.0 109.314 -179.455 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 10.9 p -161.45 71.12 0.37 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 10.0 110.009 -178.094 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 54.47 57.65 5.61 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 10.0 109.271 168.35 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.404 ' O ' ' C ' ' A' ' 57' ' ' ASN . 2.1 m 76.82 -69.94 0.14 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 10.0 110.37 169.913 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . 0.404 ' C ' ' O ' ' A' ' 56' ' ' THR . 6.8 p30 33.01 50.12 0.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 1.098 . . . . 10.0 109.3 -167.033 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . 0.465 ' O ' ' C ' ' A' ' 59' ' ' CYS . 0.1 OUTLIER -155.26 162.8 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 10.0 109.34 176.178 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.465 ' C ' ' O ' ' A' ' 58' ' ' ILE . 0.6 OUTLIER -38.61 -54.87 1.5 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.557 1.161 . . . . 10.0 108.313 -177.205 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 O-C-N 124.478 1.111 . . . . 10.0 111.048 176.529 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 32.5 ttmt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.308 -0.627 . . . . 10.0 109.308 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -150.44 126.75 10.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 10.0 109.304 176.131 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 178.98 -158.59 22.88 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.475 1.11 . . . . 10.0 110.988 -168.452 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 83.0 m-85 -120.52 95.73 49.0 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.501 0.765 . . . . 10.0 111.01 -179.1 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 139.09 24.07 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.52 1.8 . . . . 10.0 111.026 -172.519 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 26.9 m -135.35 140.12 45.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 10.0 109.307 154.635 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -165.64 -73.53 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 10.0 109.289 177.074 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 89.1 p -82.47 -30.66 29.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 10.0 110.026 -178.395 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.44 -14.17 59.76 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 10.0 109.291 177.359 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 85.63 -66.38 3.78 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.526 1.141 . . . . 10.0 111.002 171.698 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 80.5 m -134.55 168.04 19.69 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 108.314 -0.995 . . . . 10.0 108.314 173.144 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -74.94 155.43 37.43 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 10.0 109.311 -168.65 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.0 mm? -88.14 -18.51 28.63 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.45 1.094 . . . . 10.0 109.318 -167.388 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 28.6 m 56.15 84.54 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 10.0 110.037 -175.059 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.5 p -63.76 149.58 46.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 10.0 108.317 -179.725 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.4 t -127.56 17.76 3.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.106 . . . . 10.0 109.292 168.347 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -163.49 154.67 16.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 10.0 109.284 -175.649 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 26.5 m120 -77.14 -48.47 17.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 10.0 109.285 -170.523 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 17.1 p-10 -64.2 -34.85 79.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 10.0 109.277 -176.07 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 69.2 t80 -59.49 -41.34 89.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 10.0 110.97 -178.598 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 35.1 t -72.44 -51.16 21.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 10.0 108.297 178.718 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 15.3 t70 -52.62 -58.37 7.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 10.0 109.262 -168.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.0 p30 -63.58 -33.74 76.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.575 1.172 . . . . 10.0 109.353 -172.701 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 18.7 tt0 -72.63 -29.15 63.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 10.0 110.31 -173.88 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.716 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 97.6 m -78.47 -54.07 6.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 10.0 108.293 178.805 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -75.14 -20.87 59.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 10.0 109.313 -158.246 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 23.0 ptt? -63.21 -27.21 69.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 10.0 111.015 -172.123 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.8 tmtp? -159.63 -56.51 0.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 10.0 109.286 -170.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 58.3 mmtt -59.24 -45.77 90.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 10.0 109.296 -165.876 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -140.3 -179.37 5.96 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.491 1.119 . . . . 10.0 109.309 -164.144 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 78.3 p -83.34 -35.88 24.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 10.0 109.992 170.421 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -150.47 -173.57 20.77 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.498 1.124 . . . . 10.0 111.024 -179.426 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 176.65 158.77 20.84 Favored Glycine 0 CA--C 1.53 0.999 0 N-CA-C 110.978 -0.849 . . . . 10.0 110.978 176.096 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 88.4 m-70 -144.55 157.48 44.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 0.78 . . . . 10.0 109.581 176.175 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 49.4 t -87.93 99.19 11.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 10.0 108.375 -174.645 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 38.0 t80 -79.41 158.18 27.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 10.0 110.992 168.827 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -54.81 -37.3 65.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 10.0 109.285 -164.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -74.6 -41.54 60.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 1.143 . . . . 10.0 110.976 -174.082 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 m -179.62 174.24 0.98 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 10.0 109.982 -165.248 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.716 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 44.2 t -68.22 115.87 8.18 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.542 1.151 . . . . 10.0 108.274 -178.316 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 27.2 t80 -96.59 99.93 11.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 10.0 111.016 174.583 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 79.6 m -83.36 148.23 27.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 10.0 108.305 -178.097 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.9 mt-10 -136.27 137.22 40.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 10.0 110.297 -166.253 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 70.43 68.71 1.56 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.447 1.092 . . . . 10.0 111.002 -170.838 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 16.7 mt -98.48 156.29 35.87 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.504 0.767 . . . . 10.0 109.28 -178.552 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 154.31 42.28 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.479 1.778 . . . . 10.0 111.006 162.506 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -80.04 -14.94 58.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 10.0 110.306 -164.394 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 28.3 p-10 -71.83 -25.61 62.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 10.0 109.321 -175.119 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -82.96 121.42 26.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.556 1.16 . . . . 10.0 109.316 -178.599 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -76.53 149.42 36.69 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 10.0 109.256 174.693 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 12.1 m -135.46 147.57 28.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 10.0 109.316 -169.397 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 4.9 t -82.78 153.72 25.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.564 1.165 . . . . 10.0 110.011 159.027 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.8 p-10 -152.85 38.35 0.52 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 10.0 109.331 174.573 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.5 p -153.01 62.83 0.78 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 1.106 . . . . 10.0 109.98 -174.727 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.47 55.34 6.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 10.0 109.331 173.051 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 3.8 m 78.54 -69.08 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 10.0 110.382 166.882 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 3.9 p-10 36.25 42.17 0.17 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 10.0 109.3 -169.094 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . 0.47 ' O ' ' C ' ' A' ' 59' ' ' CYS . 3.2 mt -145.02 154.95 13.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 10.0 109.288 -172.273 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.47 ' C ' ' O ' ' A' ' 58' ' ' ILE . 2.1 m -39.78 -57.2 1.6 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 10.0 108.327 -169.471 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.972 0 O-C-N 124.529 1.143 . . . . 10.0 111.026 177.721 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 40.7 tptt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 -146.95 144.45 29.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 10.0 109.304 -176.796 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 151.25 -152.5 24.29 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.545 1.153 . . . . 10.0 110.994 -179.241 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 8.2 m-85 -100.93 115.89 64.73 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.48 0.753 . . . . 10.0 110.991 178.886 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 139.91 24.84 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.497 1.788 . . . . 10.0 111.034 -178.759 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 1.5 m -145.62 97.44 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 10.0 109.296 -170.663 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -159.62 -71.14 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 10.0 109.336 179.082 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 68.2 p -75.76 -30.27 59.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.125 . . . . 10.0 109.977 -177.755 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.13 -21.82 19.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.125 . . . . 10.0 109.326 -175.834 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 76.89 -75.65 1.68 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.53 1.144 . . . . 10.0 111.002 177.72 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 11.6 m -112.52 57.5 0.65 Allowed 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.337 -0.986 . . . . 10.0 108.337 -171.665 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.1 mptt 59.54 -174.71 0.1 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 10.0 109.316 174.747 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -141.89 149.81 40.72 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.508 1.13 . . . . 10.0 109.292 161.175 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 77.5 p -88.08 102.7 15.03 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.507 1.129 . . . . 10.0 110.013 -172.248 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.0 p -64.8 141.06 58.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 10.0 108.29 178.262 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 48.9 t -97.69 -19.14 6.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 10.0 109.323 -179.944 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -170.32 163.39 8.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 10.0 109.277 -166.868 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 70.7 m-20 -60.85 -46.75 89.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 10.0 109.297 -174.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 10.7 p-10 -65.15 -35.85 82.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 10.0 109.287 -177.29 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 30.9 t80 -65.27 -35.23 80.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 10.0 111.047 -174.846 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 26.1 t -73.02 -55.82 5.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 10.0 108.334 173.22 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 37.4 t0 -60.48 -46.99 88.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.163 . . . . 10.0 109.301 -161.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -63.31 -30.72 71.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 10.0 109.241 -175.737 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 51.6 tt0 -80.31 -35.49 35.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 10.0 110.332 -175.93 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 1.031 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 84.9 m -69.53 -49.36 55.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 10.0 108.309 179.848 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.9 ptpt -71.61 -17.01 62.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 10.0 109.327 -170.059 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 27.1 ttm -50.19 -41.39 49.46 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 10.0 110.974 179.239 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.6 tmmt? -165.1 -52.72 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 10.0 109.317 -164.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 3.9 mmpt? -57.68 -44.13 85.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 10.0 109.276 -168.641 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -143.39 -179.16 6.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 10.0 109.3 -160.847 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 49.6 m -84.44 -34.77 23.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 10.0 109.996 170.201 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -154.8 -170.31 20.38 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.493 1.121 . . . . 10.0 111.025 178.869 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -175.03 168.1 40.53 Favored Glycine 0 CA--C 1.53 0.969 0 N-CA-C 111.003 -0.839 . . . . 10.0 111.003 174.082 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 61.9 t-80 -142.77 157.69 44.38 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.476 0.75 . . . . 10.0 109.571 172.712 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 49.5 t -88.49 105.24 17.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 10.0 108.276 -173.76 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 56.0 t80 -90.67 156.57 18.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 10.0 111.03 166.308 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -55.36 -37.88 68.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 10.0 109.311 -163.372 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 84.6 mmm -79.08 -43.03 24.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 10.0 111.037 -172.141 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 46.8 m -166.07 166.27 17.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 10.0 109.985 -166.62 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 1.031 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 38.8 t -64.27 111.22 2.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 10.0 108.259 175.121 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 87.8 t80 -87.35 98.09 11.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 10.0 111.057 174.062 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 91.6 m -87.17 153.2 21.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 10.0 108.308 -172.013 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.7 mt-10 -137.26 125.94 23.83 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 10.0 110.281 -163.926 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 78.42 67.12 1.65 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.446 1.091 . . . . 10.0 111.012 179.047 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.5 mp -97.57 160.52 28.5 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.511 0.771 . . . . 10.0 109.348 177.199 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 153.48 42.21 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.493 1.786 . . . . 10.0 110.999 157.836 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -70.23 -19.24 63.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 10.0 110.29 -164.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.4 p-10 -70.04 -26.7 64.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.101 . . . . 10.0 109.308 -176.564 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -85.67 99.12 11.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 10.0 109.302 179.254 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 15.0 tmtt? -67.52 137.11 55.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 10.0 109.302 -177.694 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 6.2 m -127.84 150.27 33.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 10.0 109.267 175.908 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 26.9 t -90.94 147.03 23.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.154 . . . . 10.0 110.019 165.189 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 25.7 p-10 -128.97 31.97 4.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 10.0 109.301 163.011 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.3 p -122.55 47.7 1.89 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 10.0 109.986 -163.922 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 57.38 44.2 22.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 10.0 109.254 164.926 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 62.1 m 55.72 68.38 0.87 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 10.0 110.395 171.062 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 8.6 p30 -85.83 -22.74 27.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 10.0 109.286 179.577 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 48.9 mt -88.92 152.84 3.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.115 . . . . 10.0 109.273 167.683 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 4.3 p -55.76 -30.07 60.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.121 . . . . 10.0 108.291 -146.949 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 O-C-N 124.525 1.141 . . . . 10.0 111.039 178.423 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 46.0 tttp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.313 -0.625 . . . . 10.0 109.313 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 18.4 m-20 -152.35 154.23 35.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 10.0 109.247 -169.183 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 133.95 -133.3 6.82 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.555 1.159 . . . . 10.0 110.996 172.076 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 72.8 m-85 -112.75 104.83 56.04 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.519 0.776 . . . . 10.0 111.0 -170.589 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 144.96 31.08 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.493 1.786 . . . . 10.0 110.983 -169.213 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -142.49 134.97 26.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 10.0 109.296 174.86 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -169.1 -68.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.149 . . . . 10.0 109.316 164.227 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.0 p -74.41 -34.99 63.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 10.0 110.017 -179.682 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -85.4 -18.64 33.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 10.0 109.248 -177.096 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 86.05 -65.48 3.87 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.497 1.123 . . . . 10.0 110.979 170.641 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 8.6 m -125.0 169.97 11.59 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.299 -1.0 . . . . 10.0 108.299 -173.206 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.21 139.38 23.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 10.0 109.273 -177.079 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.9 pp -104.74 129.09 53.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 10.0 109.289 -177.096 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 80.2 p -84.28 86.39 7.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 10.0 110.023 -173.689 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.6 p -65.35 146.76 54.51 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.514 1.134 . . . . 10.0 108.307 173.17 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.4 t -126.59 15.88 3.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 10.0 109.307 176.592 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -166.1 151.04 8.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 10.0 109.288 -176.617 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 23.4 m120 -71.25 -45.53 63.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 10.0 109.272 -171.737 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.1 p30 -64.37 -29.77 70.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 10.0 109.297 -177.808 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 71.8 t80 -78.68 -13.37 59.85 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.55 1.156 . . . . 10.0 110.977 -173.709 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 17.8 t -90.34 -53.44 4.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 10.0 108.293 168.152 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 39.2 t0 -62.3 -35.71 79.88 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.128 . . . . 10.0 109.298 -164.812 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 27.0 p-10 -64.25 -35.99 82.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 10.0 109.321 -177.888 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 51.8 tt0 -77.38 -34.94 54.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 10.0 110.309 -178.349 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 73.5 m -63.29 -55.75 22.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.107 . . . . 10.0 108.285 178.294 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -73.5 -16.46 61.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 10.0 109.342 -168.161 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 11.9 ttm -48.06 -49.53 31.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 10.0 111.014 178.157 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -171.74 -47.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 10.0 109.305 -160.132 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 12.1 mmpt? -54.11 -46.87 72.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.529 1.143 . . . . 10.0 109.287 -174.009 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -147.86 -179.4 6.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 10.0 109.29 -163.421 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 20.6 m -74.76 -34.51 62.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.436 1.085 . . . . 10.0 109.997 171.059 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 174.62 -171.98 45.03 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.45 1.094 . . . . 10.0 110.973 179.154 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 169.7 -162.68 36.16 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 111.044 -0.822 . . . . 10.0 111.044 174.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -153.71 162.58 41.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 0.788 . . . . 10.0 109.621 -172.117 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 53.9 t -85.69 101.0 12.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 10.0 108.282 -173.623 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 47.2 t80 -75.73 156.97 34.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.155 . . . . 10.0 110.98 166.313 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -54.87 -39.26 68.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.568 1.167 . . . . 10.0 109.326 -161.174 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 38.4 mtm -78.95 -38.48 37.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 10.0 110.97 -171.648 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.6 m -175.86 170.78 2.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 10.0 109.99 -166.31 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 25.3 t -69.05 117.36 10.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 10.0 108.293 -175.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 74.7 t80 -96.96 120.13 36.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 10.0 110.995 171.844 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 77.8 m -109.39 153.8 23.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 10.0 108.279 179.229 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 11.1 tt0 -137.45 134.11 35.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 10.0 110.273 -173.619 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 85.05 67.76 1.4 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.481 1.113 . . . . 10.0 111.028 179.508 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.0 mp -105.47 157.12 35.19 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.459 0.741 . . . . 10.0 109.314 179.132 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 158.74 42.17 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.496 1.787 . . . . 10.0 111.017 161.729 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -76.53 -13.38 60.09 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 10.0 110.334 -163.604 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 26.5 p-10 -74.76 -23.7 58.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 10.0 109.286 -176.936 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.91 129.14 34.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 10.0 109.282 -176.147 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -85.93 129.99 34.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 10.0 109.309 -178.135 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.5 m -128.61 162.41 35.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 10.0 109.327 -179.778 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 13.3 t -94.82 149.05 21.66 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 10.0 109.981 152.179 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 32.9 p-10 -140.46 31.74 1.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 10.0 109.363 169.637 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.6 p -149.77 55.84 0.96 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.557 1.161 . . . . 10.0 110.024 -174.491 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 57.96 58.22 3.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 10.0 109.304 174.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.402 ' O ' ' C ' ' A' ' 57' ' ' ASN . 9.4 m 77.57 -72.61 0.09 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 10.0 110.406 161.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 56' ' ' THR . 4.0 p-10 37.21 37.6 0.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.568 1.168 . . . . 10.0 109.293 -175.577 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 6.5 mt -149.49 130.21 4.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.423 1.077 . . . . 10.0 109.321 178.182 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 55.7 m 41.83 48.04 3.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 10.0 108.302 -161.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.017 0 O-C-N 124.494 1.121 . . . . 10.0 111.012 -171.334 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.316 -0.624 . . . . 10.0 109.316 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.7 m-20 -144.62 154.59 42.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 10.0 109.271 -175.2 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 147.08 -159.75 28.09 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.474 1.109 . . . . 10.0 111.02 176.362 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 4.7 m-85 -95.62 119.08 65.71 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.527 0.781 . . . . 10.0 110.982 176.849 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 133.14 16.27 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.5 1.789 . . . . 10.0 110.975 -176.313 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 1.5 m -139.48 85.2 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.544 1.153 . . . . 10.0 109.31 -174.227 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -159.52 -68.05 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 10.0 109.328 -178.608 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 93.6 p -66.46 -40.4 89.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 10.0 109.958 -173.927 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.78 -21.88 20.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 10.0 109.341 178.637 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 94.04 -69.06 1.39 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.52 1.137 . . . . 10.0 110.977 -177.12 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 56.4 m -133.15 81.49 1.94 Allowed 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.293 -1.003 . . . . 10.0 108.293 -170.341 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 27.3 mmtm 75.78 166.07 0.27 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.117 . . . . 10.0 109.336 150.918 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -146.15 146.98 31.05 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 10.0 109.285 157.717 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 43.4 t -86.69 -18.99 29.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 10.0 109.959 -171.35 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER 70.27 140.72 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.12 . . . . 10.0 108.31 -169.773 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.7 p -96.82 -12.16 8.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 10.0 109.321 -178.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -160.77 157.9 27.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 10.0 109.25 -177.289 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 66.7 m-80 -58.32 -39.25 78.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 10.0 109.283 -169.781 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.5 p-10 -75.15 -29.91 60.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 10.0 109.302 -174.879 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 63.1 t80 -57.33 -36.82 71.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 10.0 110.988 -160.906 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 34.2 t -56.93 -46.21 82.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 10.0 108.277 -176.515 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 45.8 t0 -62.87 -49.53 74.47 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 10.0 109.285 -164.345 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.8 p-10 -69.7 -36.07 75.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 10.0 109.3 -178.892 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 23.0 tm0? -64.45 -32.14 73.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.114 . . . . 10.0 110.304 -179.256 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.651 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 77.8 m -77.67 -53.4 7.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 10.0 108.294 -179.781 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -73.64 -21.97 60.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 10.0 109.335 -159.332 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 21.0 ptt? -62.84 -24.6 67.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.098 . . . . 10.0 111.03 -175.046 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 28.6 tptp -149.25 -61.67 0.22 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 10.0 109.282 -172.486 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.3 mmtp -67.6 -49.25 64.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 10.0 109.316 -161.475 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -134.25 -175.75 3.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 10.0 109.295 -153.863 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 46.4 t -87.9 -35.19 17.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 10.0 110.02 169.685 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -155.4 -169.63 20.04 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.494 1.121 . . . . 10.0 110.975 178.274 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -177.07 168.79 40.85 Favored Glycine 0 CA--C 1.53 1.029 0 N-CA-C 110.974 -0.85 . . . . 10.0 110.974 172.884 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 33.2 p80 -146.66 150.68 35.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 0.759 . . . . 10.0 109.605 171.314 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 46.6 t -82.57 88.8 6.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.098 . . . . 10.0 108.297 -176.02 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 52.3 t80 -74.13 155.98 37.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 10.0 111.003 169.128 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -57.63 -37.27 73.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 10.0 109.337 -162.445 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 73.7 mmm -76.93 -38.12 54.01 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 10.0 111.043 -172.616 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.5 m -175.88 165.07 2.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 1.155 . . . . 10.0 110.015 -172.723 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.651 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 13.4 t -61.37 107.47 0.78 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 10.0 108.305 176.801 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 58.3 t80 -85.83 104.99 16.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 10.0 111.016 174.4 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 91.1 m -89.6 154.14 20.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 10.0 108.286 -177.463 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 7.8 tt0 -135.69 121.59 19.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 10.0 110.329 -164.795 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 80.24 65.94 1.7 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.504 1.127 . . . . 10.0 111.003 177.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.6 mp -96.35 157.1 36.08 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.453 0.737 . . . . 10.0 109.307 176.345 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 158.19 42.27 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.51 1.795 . . . . 10.0 111.018 159.732 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 48.7 mt-10 -82.48 -2.63 53.95 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 10.0 110.287 -163.01 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.0 p-10 -74.06 -26.45 60.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 10.0 109.292 175.182 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -85.96 134.27 33.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 10.0 109.282 -178.384 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 10.4 tmtt? -97.95 129.39 44.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 10.0 109.264 -175.541 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 2.8 m -124.64 162.81 25.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.551 1.157 . . . . 10.0 109.283 -176.783 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 13.3 t -112.86 155.79 24.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 10.0 109.982 159.66 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 30.3 p-10 -131.17 28.82 4.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.1 . . . . 10.0 109.318 165.714 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.6 p -122.11 46.88 2.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.1 . . . . 10.0 110.007 -164.844 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 55.89 49.66 15.52 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 10.0 109.275 163.072 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 42.8 m 56.08 59.26 3.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 10.0 110.374 172.12 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 1.4 p30 -82.07 -17.94 44.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.13 . . . . 10.0 109.363 166.135 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 33.1 mt -111.2 152.86 13.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 10.0 109.272 165.373 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 5.7 m -39.95 -50.43 2.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.471 1.107 . . . . 10.0 108.279 -51.649 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.051 0 O-C-N 124.476 1.11 . . . . 10.0 110.954 -177.317 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 13.3 tptp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -145.7 149.59 34.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 10.0 109.324 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 151.82 -161.53 29.32 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.507 1.129 . . . . 10.0 111.007 175.132 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.418 ' HA ' ' HD3' ' A' ' 5' ' ' PRO . 68.4 m-85 -97.99 113.99 64.5 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.513 0.772 . . . . 10.0 110.948 178.822 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' PRO . . . . . 0.418 ' HD3' ' HA ' ' A' ' 4' ' ' TYR . 18.4 Cg_endo -75.01 151.52 39.59 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.507 1.793 . . . . 10.0 110.993 -170.506 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -151.95 129.75 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 10.0 109.274 178.247 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -168.77 -82.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.559 1.162 . . . . 10.0 109.298 178.019 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 93.6 p -85.08 -43.72 13.65 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 10.0 110.005 -160.642 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.7 -11.76 26.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 10.0 109.32 179.796 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 85.21 -77.91 2.05 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.474 1.109 . . . . 10.0 110.986 172.943 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 97.8 m -97.81 76.14 2.44 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 108.291 -1.003 . . . . 10.0 108.291 -163.814 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.2 mmtm 72.95 169.11 0.32 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 10.0 109.304 159.467 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 13.8 mt -97.87 -0.78 44.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 10.0 109.291 176.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.401 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 2.4 t 83.26 -58.7 0.15 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 10.0 110.027 164.362 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 14' ' ' SER . 27.4 p 40.07 85.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 10.0 108.298 -173.309 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 81.5 t -74.08 -16.6 16.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 10.0 109.305 -179.368 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -127.03 154.82 44.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 10.0 109.256 173.935 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 25.6 m120 -65.73 -37.17 85.65 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.53 1.144 . . . . 10.0 109.328 -160.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.5 p30 -78.9 -21.81 46.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 10.0 109.258 -173.147 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 31.0 t80 -68.85 -21.88 64.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 10.0 111.031 -158.741 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.519 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 16.5 t -58.52 -50.92 72.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 10.0 108.296 -179.822 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 35.2 t70 -62.01 -48.91 78.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 10.0 109.279 -159.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.8 p-10 -66.55 -34.08 77.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 10.0 109.334 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 14.5 tt0 -74.72 -25.24 58.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.525 1.141 . . . . 10.0 110.3 -175.285 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 1.204 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 99.2 m -80.85 -49.11 11.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 10.0 108.301 179.178 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -75.97 -10.33 59.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 10.0 109.286 -171.342 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 20.5 ttm -47.53 -43.43 24.9 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.145 . . . . 10.0 110.972 169.287 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.2 tmtp? -159.13 -56.26 0.06 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.126 . . . . 10.0 109.325 -161.506 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 22.1 mmtp -64.08 -50.25 69.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 10.0 109.289 -164.564 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -139.28 -170.97 3.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 10.0 109.326 -154.027 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 26.6 p -91.17 -33.81 15.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 10.0 110.011 172.102 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -159.12 -162.46 12.03 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.538 1.149 . . . . 10.0 110.989 178.516 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 175.38 173.71 41.36 Favored Glycine 0 CA--C 1.53 0.983 0 N-CA-C 111.003 -0.839 . . . . 10.0 111.003 171.925 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 41.7 t-80 -142.1 153.25 44.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.453 0.737 . . . . 10.0 109.599 169.052 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 25.1 t -86.71 97.12 10.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.456 1.097 . . . . 10.0 108.28 -176.828 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 23.9 t80 -106.14 133.0 51.54 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.521 1.138 . . . . 10.0 111.037 -176.635 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 42.94 49.33 5.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 10.0 109.303 -177.053 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 1.1 tmm? 54.94 41.51 31.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 10.0 111.006 175.044 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 3.7 m -157.65 148.56 21.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.552 1.157 . . . . 10.0 109.998 169.508 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 1.204 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 48.0 t -82.07 99.71 9.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 10.0 108.293 -166.156 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 86.1 t80 -76.91 96.3 4.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.163 . . . . 10.0 110.983 169.063 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . 0.671 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 93.3 m -88.66 151.54 22.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 10.0 108.312 -172.683 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 46.0 mt-10 -134.25 121.75 21.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.13 . . . . 10.0 110.289 -164.57 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 89.37 56.87 1.84 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.508 1.13 . . . . 10.0 111.037 176.158 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.4 mp -92.09 160.98 34.44 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.422 0.719 . . . . 10.0 109.367 177.181 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 152.69 40.9 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.533 1.807 . . . . 10.0 110.975 159.275 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 9.9 pt-20 -73.25 -15.77 61.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 10.0 110.286 -162.112 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 4.9 p-10 -71.65 -20.98 61.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 10.0 109.327 -176.516 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -80.77 125.51 30.16 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 10.0 109.311 -177.312 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -78.36 120.51 23.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.436 1.085 . . . . 10.0 109.344 179.068 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.0 m -124.82 147.02 29.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.133 . . . . 10.0 109.276 174.832 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 11.7 t -85.76 144.79 27.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 10.0 110.0 164.774 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 23.2 p-10 -116.06 28.0 8.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 10.0 109.292 166.322 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.9 p -126.77 40.84 3.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 10.0 110.006 -169.902 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 58.26 49.96 10.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 10.0 109.283 162.0 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 96.4 m 55.37 70.23 0.65 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 10.0 110.402 170.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 10.5 p30 -83.98 -19.3 34.8 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.524 1.14 . . . . 10.0 109.29 171.8 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 2.7 mp -77.84 135.09 26.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 10.0 109.305 176.695 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 30.4 m 44.72 47.32 8.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 10.0 108.301 -159.651 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.03 0 O-C-N 124.493 1.121 . . . . 10.0 111.027 171.723 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 37.9 tptt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.316 -0.624 . . . . 10.0 109.316 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -143.83 148.04 34.95 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 10.0 109.327 -179.636 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 150.34 -148.14 19.03 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.535 1.147 . . . . 10.0 111.041 178.549 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 32.5 m-85 -109.45 110.59 59.92 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.503 0.766 . . . . 10.0 110.994 -172.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 160.44 40.06 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.515 1.797 . . . . 10.0 110.995 -173.903 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -141.35 124.88 16.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 10.0 109.297 177.948 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -171.56 -77.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.135 . . . . 10.0 109.292 -173.001 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 5.7 p -75.2 -42.74 54.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 10.0 109.996 -153.472 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.13 9.0 11.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 10.0 109.321 178.338 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 83.58 -74.33 2.54 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.504 1.128 . . . . 10.0 111.03 178.755 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 96.2 m -89.43 71.72 8.03 Favored 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 108.257 -1.016 . . . . 10.0 108.257 -169.304 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 48.3 mmtt 71.42 168.06 0.31 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 10.0 109.259 162.867 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 18.5 mt -90.81 -7.41 52.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 10.0 109.328 174.778 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 4.6 t 78.78 -69.14 0.13 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 10.0 110.028 167.537 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 66.57 134.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 10.0 108.264 -165.584 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 28.6 m -131.57 16.02 1.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 10.0 109.284 172.436 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -168.43 157.89 9.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 10.0 109.297 -177.441 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 18.5 m120 -58.36 -41.94 85.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 10.0 109.333 -161.778 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.2 p30 -82.56 -24.26 34.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 10.0 109.29 -171.354 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 20.1 t80 -60.5 -36.3 78.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 10.0 111.02 -157.173 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.552 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 50.1 t -64.56 -51.22 63.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 10.0 108.343 179.714 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 47.7 t0 -63.95 -46.63 83.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 10.0 109.35 -158.788 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 4.3 p-10 -67.63 -29.36 68.66 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 10.0 109.34 -175.9 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 45.3 tt0 -81.23 -31.67 33.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 10.0 110.316 -177.093 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.836 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 74.5 m -74.53 -48.54 26.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 10.0 108.289 179.609 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 7.7 ptmm? -78.26 -7.87 57.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 10.0 109.305 -170.331 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 31.1 ttm -46.53 -43.32 16.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 10.0 110.982 175.675 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 21.6 pttp -171.07 -45.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.148 . . . . 10.0 109.318 -171.634 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 19.5 mmmt -54.69 -49.57 70.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 10.0 109.294 -174.13 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -129.79 177.17 7.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 10.0 109.317 -159.3 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 17.0 m -87.15 -32.87 19.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 10.0 109.993 170.255 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -155.99 -170.22 21.06 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.508 1.13 . . . . 10.0 110.96 177.361 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -173.79 168.66 41.58 Favored Glycine 0 CA--C 1.53 1.013 0 N-CA-C 111.012 -0.835 . . . . 10.0 111.012 171.946 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 49.1 t60 -141.65 144.89 34.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 0.751 . . . . 10.0 109.604 175.946 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 40.8 t -82.84 84.17 7.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 10.0 108.284 -179.674 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 53.7 t80 -75.59 150.78 37.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 10.0 110.993 169.731 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -59.15 -33.09 70.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 10.0 109.29 -162.547 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 10.1 ttt -81.87 -35.27 29.47 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 10.0 111.03 -170.57 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 m -176.09 168.05 2.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.118 . . . . 10.0 110.0 -174.489 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.836 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 24.7 t -66.48 106.5 1.77 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 10.0 108.32 178.478 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 79.8 t80 -86.7 96.11 10.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 10.0 111.022 175.31 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . 0.434 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 95.1 m -85.09 150.68 24.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 10.0 108.307 -176.022 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 41.2 mt-10 -134.52 129.85 35.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 10.0 110.345 -164.48 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 75.04 64.17 2.38 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.499 1.124 . . . . 10.0 110.994 174.349 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.1 mp -95.79 161.26 28.11 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.519 0.776 . . . . 10.0 109.309 178.191 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.08 153.82 41.68 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.548 1.815 . . . . 10.0 110.987 158.888 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 -70.59 -18.58 62.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 10.0 110.286 -163.24 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.1 p-10 -70.66 -26.96 63.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 10.0 109.292 -177.136 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -85.52 97.08 9.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 10.0 109.286 -179.72 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 15.0 tmtt? -64.04 133.51 53.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 10.0 109.329 -179.799 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 7.2 m -130.17 149.5 33.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 10.0 109.277 171.848 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 42.7 t -81.22 140.19 35.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 10.0 110.005 171.266 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 24.5 p-10 -121.26 34.5 5.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 10.0 109.342 171.657 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 33.1 p -126.03 39.7 3.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 10.0 109.994 -169.646 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 55.37 51.58 12.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.099 . . . . 10.0 109.316 172.273 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 81.7 m 54.08 66.68 1.17 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.415 1.072 . . . . 10.0 110.413 174.709 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 21.0 p-10 -68.47 -34.05 75.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.141 . . . . 10.0 109.318 174.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 13.6 mt -81.54 129.59 37.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.097 . . . . 10.0 109.288 177.589 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 62.7 m 44.51 57.02 4.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 10.0 108.3 -160.554 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.977 0 O-C-N 124.558 1.161 . . . . 10.0 111.008 171.963 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 59.3 pttt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.313 -0.625 . . . . 10.0 109.313 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 30.7 m-20 -117.89 154.12 32.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 10.0 109.31 -175.324 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 157.45 -159.11 29.53 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.52 1.137 . . . . 10.0 110.987 175.886 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 28.5 m-85 -104.3 111.48 65.19 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.496 0.762 . . . . 10.0 111.009 178.276 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 137.67 21.92 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.493 1.786 . . . . 10.0 110.991 -173.864 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 20.8 m -132.84 134.36 58.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 10.0 109.346 178.661 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -172.81 -76.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 10.0 109.299 176.746 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 65.7 p -82.05 -32.81 30.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 10.0 110.04 -172.887 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.8 ptpt -76.61 -24.16 53.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.128 . . . . 10.0 109.282 -177.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 87.95 -74.72 2.15 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.442 1.088 . . . . 10.0 111.009 -175.049 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 53.8 m -125.52 89.23 3.0 Favored 'General case' 0 C--N 1.324 -0.525 0 N-CA-C 108.337 -0.986 . . . . 10.0 108.337 -170.286 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 9.5 mptt 71.83 174.32 0.3 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 10.0 109.321 158.345 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 23.4 tp -140.99 96.14 2.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 10.0 109.304 -164.438 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 73.7 m -70.7 99.97 1.79 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 10.0 110.005 -170.276 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 29.9 p -74.84 144.94 43.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 10.0 108.282 174.587 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 34.4 m -111.56 -7.89 11.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 10.0 109.318 173.107 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -170.77 161.61 7.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.145 . . . . 10.0 109.31 -173.013 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 58.8 m-80 -74.78 -40.17 61.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 10.0 109.248 -174.502 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.0 p-10 -65.8 -36.82 84.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 10.0 109.265 178.594 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 51.3 t80 -66.0 -38.52 88.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.135 . . . . 10.0 110.968 -179.939 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 13.1 t -66.99 -54.87 17.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.091 . . . . 10.0 108.33 175.246 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 28.9 t70 -62.12 -48.54 79.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 10.0 109.263 -161.092 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.5 p30 -65.43 -30.73 71.56 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.519 1.137 . . . . 10.0 109.27 -175.363 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 14.2 tt0 -80.73 -31.84 35.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 10.0 110.326 -175.384 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 1.183 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 87.6 m -70.55 -48.99 52.7 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 10.0 108.284 178.632 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.8 ptpt -73.96 -12.79 60.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 10.0 109.293 -170.932 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 36.3 ttp -51.51 -35.49 40.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.558 1.161 . . . . 10.0 111.026 -178.6 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 16.2 pttp -169.1 -47.65 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.463 1.102 . . . . 10.0 109.282 -175.526 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.3 mmtp -54.96 -48.65 72.95 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.145 . . . . 10.0 109.33 -170.624 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -138.75 -171.76 3.15 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 10.0 109.293 -159.485 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 12.4 p -94.07 -29.24 15.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 10.0 110.034 171.16 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -162.27 -169.99 26.42 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.575 1.172 . . . . 10.0 111.018 -178.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -177.36 166.9 37.7 Favored Glycine 0 CA--C 1.53 0.979 0 N-CA-C 110.985 -0.846 . . . . 10.0 110.985 170.877 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 88.6 m-70 -139.01 163.47 32.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 0.746 . . . . 10.0 109.566 170.789 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 43.9 t -92.2 109.51 20.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 10.0 108.266 -170.562 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 4.9 t80 -101.52 159.92 14.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 10.0 111.008 169.595 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -57.49 -31.64 66.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.123 . . . . 10.0 109.281 -171.094 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 62.9 mtt -73.39 -43.9 59.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 10.0 111.01 -177.242 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 178.98 175.48 0.63 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 10.0 110.013 -172.278 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 1.183 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 35.1 t -60.03 105.78 0.43 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 10.0 108.28 168.767 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 85.8 t80 -79.42 98.09 6.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 10.0 110.988 172.08 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . 0.476 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 99.7 m -87.88 152.67 21.91 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.44 1.087 . . . . 10.0 108.317 -172.387 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.0 mt-10 -136.1 122.86 21.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.436 1.085 . . . . 10.0 110.3 -161.873 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 85.1 57.86 2.19 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.465 1.103 . . . . 10.0 110.99 177.849 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.3 mp -93.36 157.53 38.56 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.492 0.76 . . . . 10.0 109.299 174.405 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 156.51 42.88 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.493 1.786 . . . . 10.0 110.959 164.852 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 -69.67 -19.29 63.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 10.0 110.32 -162.812 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 4.8 p-10 -75.48 -21.25 58.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 10.0 109.259 -173.349 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.15 123.3 28.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 10.0 109.256 -174.502 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 29.6 tptp -77.2 122.15 24.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 10.0 109.288 -175.758 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 4.9 m -123.81 162.95 24.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 10.0 109.286 176.269 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 10.0 t -97.32 139.86 32.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 10.0 109.971 155.813 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.1 p-10 -144.52 40.08 1.3 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 10.0 109.303 174.276 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 28.9 p -149.81 44.66 0.92 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 10.0 110.029 -178.321 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.58 55.38 6.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 10.0 109.288 174.727 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 99.6 m 61.44 86.25 0.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 10.0 110.382 169.637 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 9.5 p30 -104.93 18.56 22.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 10.0 109.321 171.819 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -130.11 -169.91 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 10.0 109.26 177.384 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 1.9 p -56.02 -40.74 73.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 10.0 108.289 -165.474 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.979 0 O-C-N 124.489 1.118 . . . . 10.0 110.962 177.843 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 74.9 tttt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.318 -0.623 . . . . 10.0 109.318 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 32.5 m-20 -121.79 154.26 37.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.112 . . . . 10.0 109.318 -176.461 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 152.39 -151.88 23.67 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.482 1.114 . . . . 10.0 111.01 177.524 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 25.5 m-85 -108.27 106.36 58.47 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.473 0.749 . . . . 10.0 110.993 177.039 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 131.15 13.93 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.506 1.793 . . . . 10.0 110.969 -172.322 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 14.6 p -154.79 125.29 0.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 10.0 109.279 -175.452 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -172.18 -68.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 10.0 109.312 175.772 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 68.2 p -81.84 -37.02 27.65 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 10.0 109.969 -177.685 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.8 ptpt -80.07 -17.22 53.25 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 10.0 109.334 -174.456 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 92.94 -56.95 2.53 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.539 1.15 . . . . 10.0 111.027 165.14 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 52.1 m -129.03 167.04 18.07 Favored 'General case' 0 C--N 1.325 -0.459 0 N-CA-C 108.228 -1.027 . . . . 10.0 108.228 -176.005 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 40.5 mmtm -65.51 153.97 39.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 10.0 109.309 -167.159 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 47.4 mt -85.27 109.38 18.32 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.446 1.091 . . . . 10.0 109.274 172.849 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 78.6 p -83.33 94.35 7.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 10.0 110.016 -177.425 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 19.0 p -61.96 130.75 47.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 10.0 108.302 176.292 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 3.3 p -98.43 -7.65 9.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 10.0 109.304 -171.713 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -156.84 162.73 39.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 10.0 109.309 -176.592 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 65.8 m-80 -60.81 -41.7 96.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 10.0 109.27 -166.82 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.6 p-10 -76.96 -26.98 54.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 10.0 109.276 -173.417 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 41.0 t80 -60.19 -35.77 76.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 10.0 110.994 -156.543 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 40.5 t -61.26 -42.71 99.09 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 10.0 108.29 -176.041 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -61.23 -52.74 63.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 10.0 109.299 -167.077 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.0 p-10 -68.6 -33.16 73.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 10.0 109.298 -178.435 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 61.0 tt0 -66.67 -36.76 83.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 10.0 110.328 -177.948 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.838 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 96.8 m -78.41 -48.52 15.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 10.0 108.287 -175.698 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 7.1 ptmm? -76.51 -8.77 57.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 10.0 109.282 -171.772 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 32.0 ttm -43.32 -45.65 6.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 10.0 111.007 168.587 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 14.0 tmtt? -168.28 -51.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 10.0 109.287 -162.21 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.4 mptt -59.29 -52.43 65.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 10.0 109.3 -167.671 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -134.2 -176.9 4.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 10.0 109.325 -159.164 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 45.0 t -83.82 -35.94 23.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 10.0 109.961 172.903 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -157.73 -163.62 12.88 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.455 1.097 . . . . 10.0 110.985 -178.26 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 170.41 167.63 31.09 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.997 -0.841 . . . . 10.0 110.997 177.55 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 20.3 p80 -144.28 154.08 42.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 0.8 . . . . 10.0 109.601 171.568 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 51.7 t -85.5 90.79 8.06 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 10.0 108.263 -172.795 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 65.5 t80 -74.02 150.75 40.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 10.0 111.005 164.17 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -59.47 -39.06 82.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 10.0 109.27 -160.807 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 5.6 tpt -77.74 -39.49 44.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 10.0 111.028 -170.471 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 60.4 m -165.02 159.98 18.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 10.0 110.023 -173.655 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.838 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 17.5 t -63.89 106.14 0.96 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 10.0 108.352 177.729 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 66.2 t80 -83.58 103.75 13.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 10.0 111.026 174.345 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 99.3 m -89.6 158.13 17.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 10.0 108.287 -175.439 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 53.9 mt-10 -136.27 133.83 37.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 10.0 110.326 -171.385 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 73.8 58.61 4.39 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.493 1.121 . . . . 10.0 111.002 -179.3 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 9.3 mt -86.76 157.32 55.07 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.551 0.794 . . . . 10.0 109.295 175.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 149.58 36.81 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.486 1.782 . . . . 10.0 110.989 162.677 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 51.4 mt-10 -77.28 -16.35 59.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.148 . . . . 10.0 110.317 -159.867 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 4.5 p-10 -74.67 -19.85 60.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 10.0 109.291 -177.614 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.97 128.65 34.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 10.0 109.309 -178.643 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 14.9 tmtt? -80.46 136.22 36.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 10.0 109.292 -178.214 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 2.9 m -127.67 148.48 32.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.127 . . . . 10.0 109.307 -177.576 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 34.2 t -99.75 158.59 15.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 10.0 110.015 163.824 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 26.4 p-10 -129.91 22.56 5.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 10.0 109.339 166.459 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 21.2 p -120.24 39.98 3.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 10.0 109.982 -164.424 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 58.2 58.87 3.29 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 10.0 109.295 159.759 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 23.3 m 59.09 63.74 1.55 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 10.0 110.441 173.677 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 17.2 p-10 -79.22 -20.8 47.35 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.148 . . . . 10.0 109.275 -179.307 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 21.9 mt -109.36 141.07 25.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.513 1.133 . . . . 10.0 109.319 175.412 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 35.8 m 44.7 53.94 6.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 10.0 108.32 -160.226 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 O-C-N 124.567 1.167 . . . . 10.0 111.001 177.336 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 30.3 mtmt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.625 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -147.28 137.67 23.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 10.0 109.295 175.535 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 156.37 -148.22 17.87 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.468 1.105 . . . . 10.0 110.991 -177.938 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 27.5 m-85 -112.96 103.6 55.69 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.483 0.755 . . . . 10.0 110.981 -173.358 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 150.51 38.68 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.507 1.793 . . . . 10.0 111.022 -168.044 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -136.24 128.37 44.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 10.0 109.296 169.797 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -169.59 -71.34 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.086 . . . . 10.0 109.305 174.536 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 79.2 p -87.16 -20.85 26.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 10.0 110.0 -177.75 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.401 ' HZ1' ' NZ ' ' A' ' 29' ' ' LYS . 0.0 OUTLIER -98.5 -15.56 19.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 10.0 109.329 -168.534 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 82.47 -70.97 3.07 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.53 1.144 . . . . 10.0 111.01 175.003 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 57.9 m -138.01 79.92 1.77 Allowed 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.292 -1.003 . . . . 10.0 108.292 -178.386 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.1 mptt 70.52 176.96 0.27 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 10.0 109.336 156.741 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -146.05 136.33 23.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 10.0 109.282 163.331 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.447 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 19.6 m -63.42 -47.39 82.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 10.0 110.023 -163.456 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.447 ' SG ' ' O ' ' A' ' 14' ' ' SER . 0.5 OUTLIER 67.91 130.43 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 10.0 108.258 -175.998 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.5 t -132.17 16.28 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.115 . . . . 10.0 109.303 171.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -162.88 143.24 9.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 10.0 109.286 -174.636 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 19.0 m120 -67.98 -45.1 75.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.135 . . . . 10.0 109.334 -173.446 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 5.3 p30 -62.5 -37.87 87.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 10.0 109.323 -177.068 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 70.2 t80 -64.97 -36.31 83.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 10.0 111.015 -175.225 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 27.2 t -71.58 -55.12 8.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 10.0 108.291 174.602 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 28.8 t0 -61.15 -45.31 95.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.441 1.088 . . . . 10.0 109.268 -163.699 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.5 p-10 -68.2 -29.17 67.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 10.0 109.306 -173.946 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 56.0 tt0 -83.26 -29.27 28.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 10.0 110.303 -176.272 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.935 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 86.0 m -74.31 -49.73 21.78 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 10.0 108.285 178.753 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -71.87 -22.71 61.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 10.0 109.274 -162.048 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 20.8 ptt? -61.42 -25.8 67.44 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.439 1.087 . . . . 10.0 110.949 -167.073 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.1 tmtp? -164.29 -54.28 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 10.0 109.3 -170.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.401 ' NZ ' ' HZ1' ' A' ' 9' ' ' LYS . 26.8 mmtp -63.87 -40.97 97.8 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 10.0 109.291 -166.097 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -142.02 -176.81 4.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 10.0 109.286 -164.356 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 47.1 t -91.26 -33.41 15.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.121 . . . . 10.0 110.013 173.236 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -153.97 -168.19 17.2 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.461 1.1 . . . . 10.0 110.976 176.4 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -173.87 165.49 37.29 Favored Glycine 0 CA--C 1.529 0.964 0 N-CA-C 111.023 -0.831 . . . . 10.0 111.023 172.513 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -142.6 156.48 45.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 0.76 . . . . 10.0 109.583 171.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 37.8 t -91.92 105.33 17.61 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 10.0 108.28 -170.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 19.2 t80 -100.57 157.99 16.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 10.0 110.983 174.339 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -57.7 -35.29 70.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 10.0 109.305 -166.33 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 21.0 mmt -71.32 -44.17 65.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 10.0 110.99 -177.418 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 m -177.88 170.63 1.89 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 10.0 110.012 -171.546 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.935 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 19.2 t -59.88 108.66 0.79 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 10.0 108.272 172.221 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 82.7 t80 -84.44 97.61 9.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 10.0 110.988 174.208 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 87.8 m -84.85 152.75 23.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 10.0 108.297 -174.58 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.5 mt-10 -135.33 122.61 21.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.138 . . . . 10.0 110.295 -164.228 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 86.35 59.33 1.85 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.538 1.149 . . . . 10.0 111.004 174.81 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.3 mp -94.8 157.52 36.69 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.53 0.782 . . . . 10.0 109.323 178.778 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 154.33 42.44 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.486 1.782 . . . . 10.0 111.024 161.939 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -72.66 -15.74 61.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 10.0 110.349 -161.84 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 25.0 p-10 -70.71 -27.02 63.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 10.0 109.319 -176.172 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -82.26 120.82 25.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 10.0 109.285 -177.359 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 13.9 tmtt? -79.06 130.59 35.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 10.0 109.327 -176.825 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.6 m -127.85 149.2 32.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 10.0 109.332 178.83 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 10.9 t -88.68 155.7 19.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.106 . . . . 10.0 110.008 160.248 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 30.8 p-10 -144.28 34.98 1.2 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.115 . . . . 10.0 109.293 175.948 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.3 p -155.75 67.09 0.62 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 10.0 109.964 -176.503 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 57.1 55.34 6.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 10.0 109.281 169.636 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.421 ' O ' ' C ' ' A' ' 57' ' ' ASN . 4.9 m 76.59 -70.63 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 10.0 110.368 167.227 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . 0.421 ' C ' ' O ' ' A' ' 56' ' ' THR . 7.1 p30 34.43 49.05 0.32 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.514 1.134 . . . . 10.0 109.289 -170.829 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -159.42 138.23 3.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.095 . . . . 10.0 109.335 173.889 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 65.3 m 40.15 47.92 2.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 10.0 108.282 -165.435 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.983 0 O-C-N 124.476 1.11 . . . . 10.0 110.967 -169.43 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 2.9 ttpm? . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 8.6 m-20 -144.94 149.95 36.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 10.0 109.302 -167.422 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 150.82 -154.07 25.38 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.544 1.152 . . . . 10.0 110.991 178.347 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 3.6 m-85 -103.85 111.48 65.15 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.536 0.786 . . . . 10.0 111.013 178.252 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 132.95 15.99 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.518 1.799 . . . . 10.0 111.026 -176.506 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 25.6 m -138.31 134.7 44.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.156 . . . . 10.0 109.321 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -169.33 -77.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 10.0 109.29 177.303 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 16.1 p -82.33 -36.31 27.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 10.0 110.019 -166.777 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 2.7 ptpp? -78.89 -22.55 45.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 10.0 109.321 -177.936 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 86.1 -76.37 2.15 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.515 1.134 . . . . 10.0 111.034 -177.635 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 1.4 m -112.3 74.37 0.86 Allowed 'General case' 0 C--N 1.324 -0.504 0 N-CA-C 108.307 -0.997 . . . . 10.0 108.307 -171.075 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 75.55 167.03 0.28 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 10.0 109.25 151.543 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 5.4 mp -94.54 -19.75 20.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 10.0 109.306 -174.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 43.5 m 56.42 78.25 0.22 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 10.0 110.027 174.635 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 31.0 p -89.1 147.69 24.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 10.0 108.311 -179.184 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 5.0 p -126.33 9.57 3.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 10.0 109.298 171.003 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -163.37 154.92 17.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 10.0 109.311 -171.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 26.7 m120 -74.53 -43.87 53.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 10.0 109.309 -171.28 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 17.1 p-10 -67.33 -37.66 83.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 10.0 109.291 -176.198 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 23.4 t80 -54.77 -40.21 69.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 10.0 111.005 178.911 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 35.1 t -74.94 -57.92 3.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 10.0 108.24 -179.443 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 44.3 t0 -57.47 -45.42 84.83 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.457 1.098 . . . . 10.0 109.323 -164.324 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.2 p30 -68.02 -31.28 70.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 10.0 109.288 -171.864 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.5 pt20 -90.39 -20.09 23.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 10.0 110.296 -172.701 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.806 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 88.5 m -73.58 -51.93 15.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 10.0 108.31 171.836 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 16.3 ptpt -71.41 -16.57 62.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 10.0 109.301 -170.885 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 37.5 ttp -54.96 -36.48 65.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 10.0 110.989 -176.223 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 20.6 pttp -166.92 -47.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 10.0 109.289 -171.44 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.1 mmtp -54.28 -48.79 70.83 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.113 . . . . 10.0 109.336 -171.821 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -143.29 -178.03 5.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 10.0 109.293 -158.082 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 4.4 p -82.82 -32.7 27.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.14 . . . . 10.0 109.975 169.409 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -160.99 -174.38 30.77 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.478 1.112 . . . . 10.0 111.017 -177.794 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -176.61 170.37 43.12 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 110.979 -0.848 . . . . 10.0 110.979 173.062 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -150.95 157.7 43.22 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.467 0.745 . . . . 10.0 109.586 170.929 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 52.0 t -85.63 88.36 7.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 10.0 108.309 -174.456 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 73.2 t80 -61.76 153.37 28.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 10.0 110.981 162.505 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -53.87 -37.55 63.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 10.0 109.288 -160.339 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 23.0 mmt -78.66 -42.65 28.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 10.0 110.974 -173.607 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 45.3 m -166.6 164.72 16.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 10.0 110.013 -157.273 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.806 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 36.5 t -72.07 105.22 3.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 10.0 108.294 179.728 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 69.4 t80 -83.33 101.55 11.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.12 . . . . 10.0 111.008 172.517 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 73.0 m -88.28 154.32 20.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.128 . . . . 10.0 108.313 -179.781 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -138.22 119.33 14.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.13 . . . . 10.0 110.285 -162.627 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 85.21 68.22 1.39 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.511 1.132 . . . . 10.0 111.015 178.318 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.4 mp -101.99 160.35 26.69 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.52 0.776 . . . . 10.0 109.313 179.3 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 153.53 41.61 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.509 1.794 . . . . 10.0 110.954 158.214 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 49.9 mt-10 -75.98 -13.59 60.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 10.0 110.283 -162.463 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.4 p-10 -71.32 -25.95 62.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 10.0 109.323 -179.096 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -84.56 109.86 18.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.53 1.144 . . . . 10.0 109.361 179.885 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 15.1 tmtt? -71.58 130.91 42.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 10.0 109.276 -177.47 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.1 m -126.1 156.49 36.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 10.0 109.349 174.484 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 13.1 t -99.7 143.13 30.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 10.0 109.984 163.934 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 26.0 p-10 -127.39 33.77 4.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 10.0 109.305 164.465 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 12.8 p -120.88 52.34 1.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 10.0 110.024 -163.861 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 58.03 44.88 18.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 10.0 109.327 164.722 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 33.7 m 56.41 62.0 2.49 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 10.0 110.388 165.524 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 9.7 p30 -84.02 -20.96 31.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 10.0 109.276 174.949 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . 0.535 ' O ' ' C ' ' A' ' 59' ' ' CYS . 2.7 mp -84.95 155.88 3.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 10.0 109.34 168.443 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.535 ' C ' ' O ' ' A' ' 58' ' ' ILE . 51.8 m -37.14 -61.56 0.56 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.558 1.161 . . . . 10.0 108.324 -162.334 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 O-C-N 124.446 1.091 . . . . 10.0 110.993 -176.302 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 21.5 pttm . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.311 -0.626 . . . . 10.0 109.311 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -127.65 148.74 50.39 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 10.0 109.329 -174.892 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 164.06 -162.26 35.05 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.433 1.083 . . . . 10.0 111.01 176.79 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 81.1 m-85 -114.55 100.54 53.28 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.535 0.785 . . . . 10.0 110.968 173.864 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 154.21 42.35 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.468 1.773 . . . . 10.0 110.986 -170.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 4.2 m -135.48 135.35 51.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.123 . . . . 10.0 109.297 169.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -168.95 -73.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 10.0 109.284 170.693 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 60.1 p -84.55 -30.04 25.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 10.0 110.003 179.235 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.06 -18.44 39.66 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 10.0 109.283 -173.113 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 80.2 -75.01 2.24 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.521 1.138 . . . . 10.0 111.007 174.057 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 56.6 m -129.32 59.99 1.57 Allowed 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.28 -1.007 . . . . 10.0 108.28 179.806 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 70.28 168.24 0.3 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 10.0 109.28 166.893 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.3 mt -107.7 122.67 47.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 10.0 109.262 172.822 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 59.8 p -63.35 -33.6 75.89 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.43 1.081 . . . . 10.0 110.037 -179.828 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 73.48 151.62 0.12 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 10.0 108.326 173.36 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 49.1 t -100.23 -19.64 5.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 10.0 109.245 -176.593 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -162.56 165.24 26.24 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 10.0 109.296 -170.002 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 29.7 m120 -59.27 -37.0 76.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 10.0 109.27 -170.895 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.4 p30 -90.66 -13.02 35.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 10.0 109.269 -168.915 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 49.2 t80 -65.29 -26.72 68.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 10.0 111.028 -166.104 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.936 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 15.1 t -64.39 -44.14 92.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 10.0 108.269 176.506 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 44.2 t0 -59.24 -48.98 79.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.087 . . . . 10.0 109.287 -161.544 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.3 p-10 -65.68 -29.92 70.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 10.0 109.278 -177.021 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 41.5 tt0 -85.62 -19.51 30.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 10.0 110.306 -174.868 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.936 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 78.1 m -82.3 -48.01 11.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 10.0 108.297 176.015 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 10.9 ptmm? -72.33 -19.79 61.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 10.0 109.329 -163.283 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 19.8 ptt? -63.62 -21.97 66.65 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 10.0 111.046 -170.042 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -173.06 -43.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 10.0 109.325 171.831 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 64.7 mmtt -51.55 -46.03 63.23 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 10.0 109.294 -167.276 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -147.91 -171.67 3.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.12 . . . . 10.0 109.31 -168.087 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 29.9 m -82.41 -34.83 28.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 10.0 109.958 176.443 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -172.22 -155.19 10.83 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.501 1.125 . . . . 10.0 111.026 179.183 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 149.97 -164.53 29.62 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 111.02 -0.832 . . . . 10.0 111.02 162.74 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 37.2 m80 -146.04 163.29 35.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 0.755 . . . . 10.0 109.628 -174.669 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 41.4 t -93.67 104.87 16.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 10.0 108.311 175.556 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 33.7 t80 -108.62 133.44 52.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 10.0 110.966 -178.123 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 43.21 49.38 5.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 10.0 109.283 -178.775 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 24.6 ttp 55.58 41.36 30.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 10.0 110.971 175.182 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 32.1 m -151.56 140.66 21.2 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.495 1.122 . . . . 10.0 110.029 169.82 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.839 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 43.3 t -72.83 98.32 2.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 10.0 108.283 -172.718 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 70.2 t80 -83.0 92.17 7.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 10.0 110.989 172.656 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . 0.673 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 90.6 m -83.54 153.39 24.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 10.0 108.307 -175.348 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 49.0 mt-10 -137.27 130.58 31.08 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 10.0 110.267 -168.419 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 90.85 39.37 5.83 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.472 1.108 . . . . 10.0 110.988 -175.71 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 8.9 mt -80.2 154.39 74.68 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.448 0.734 . . . . 10.0 109.331 -178.682 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 156.61 43.15 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.508 1.794 . . . . 10.0 110.988 168.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 44.5 mt-10 -87.46 -4.38 59.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 10.0 110.275 -164.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.3 p-10 -74.48 -27.0 60.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 10.0 109.295 -178.735 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -86.56 142.43 28.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 10.0 109.318 -178.152 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -93.0 148.89 21.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 10.0 109.273 170.81 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 11.2 m -136.68 157.54 36.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 10.0 109.302 -173.016 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.2 t -85.04 159.25 20.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 10.0 110.015 160.047 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 34.1 p-10 -147.21 36.59 0.92 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 10.0 109.319 -176.4 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.6 p -162.09 67.65 0.25 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.42 1.075 . . . . 10.0 110.026 -178.702 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 55.51 54.34 8.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 10.0 109.259 171.321 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.402 ' O ' ' C ' ' A' ' 57' ' ' ASN . 9.8 m 76.32 -69.26 0.16 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 10.0 110.481 165.904 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 56' ' ' THR . 10.0 p30 39.38 39.22 0.44 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 10.0 109.266 -178.797 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . 0.424 ' O ' ' N ' ' A' ' 60' ' ' GLY . 12.1 mt -140.88 141.34 31.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 10.0 109.28 179.411 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 7.2 m 53.38 -83.81 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.132 . . . . 10.0 108.358 -161.593 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . 0.424 ' N ' ' O ' ' A' ' 58' ' ' ILE . . . . . . . . 0 CA--C 1.531 1.038 0 O-C-N 124.521 1.138 . . . . 10.0 110.998 -173.009 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 51.2 tptt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.304 -0.628 . . . . 10.0 109.304 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 29.7 m-20 -144.3 145.19 31.86 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.598 1.186 . . . . 10.0 109.316 176.931 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 152.74 -145.47 13.04 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.503 1.127 . . . . 10.0 111.038 -177.749 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 39.1 m-85 -117.78 110.75 39.91 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.518 0.775 . . . . 10.0 111.031 -165.259 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 146.8 33.39 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.514 1.797 . . . . 10.0 110.992 176.082 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 7.3 p -153.73 133.38 3.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 10.0 109.293 171.702 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -173.41 -71.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 10.0 109.299 175.775 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.3 p -81.77 -36.79 28.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.52 1.138 . . . . 10.0 110.029 -175.019 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.2 -14.13 59.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 10.0 109.289 -177.133 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 91.16 -62.77 2.83 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.509 1.13 . . . . 10.0 111.01 164.475 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 95.8 m -142.75 61.13 1.43 Allowed 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.323 -0.992 . . . . 10.0 108.323 178.794 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.4 mtmt 61.98 179.99 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 10.0 109.326 177.04 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 5.0 mp -99.0 0.37 43.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 10.0 109.28 -172.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 54.7 p 42.67 62.08 1.86 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 10.0 109.998 -168.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.5 p -71.47 148.45 46.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 10.0 108.265 -174.169 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 28.4 m -128.75 17.54 2.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.094 . . . . 10.0 109.3 171.857 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -163.33 147.04 10.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 10.0 109.275 -177.108 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 82.9 m-20 -66.74 -43.74 83.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 10.0 109.278 -170.83 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.2 p-10 -62.75 -30.53 71.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 10.0 109.343 -175.621 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 37.0 t80 -72.26 -25.46 61.62 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 10.0 111.001 -174.629 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 11.6 t -86.05 -48.88 8.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 10.0 108.315 172.493 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 42.7 t0 -57.9 -35.91 71.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 10.0 109.26 -159.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -66.16 -37.87 86.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 10.0 109.293 -174.569 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.09 -23.29 59.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 10.0 110.288 -173.271 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 26.9 m -70.59 -54.42 12.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 10.0 108.301 171.691 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 92.5 mttt -60.08 -40.2 88.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 10.0 109.309 -171.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 49.0 mtp -58.44 -32.84 69.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 10.0 110.984 -170.727 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.8 pttp -153.76 -63.54 0.14 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 10.0 109.26 -173.858 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.7 mmtp -66.76 -41.32 87.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 10.0 109.303 -147.27 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -155.16 -175.71 5.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 10.0 109.293 -164.166 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 63.4 m -81.29 -27.4 35.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 10.0 110.0 -173.83 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 175.23 -164.42 34.92 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.491 1.119 . . . . 10.0 111.004 -178.134 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 150.51 -159.8 28.29 Favored Glycine 0 CA--C 1.53 1.021 0 N-CA-C 111.006 -0.838 . . . . 10.0 111.006 163.904 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 87.2 m-70 -146.5 173.32 12.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 0.784 . . . . 10.0 109.558 -164.655 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 47.0 t -102.19 103.09 13.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 10.0 108.307 -177.948 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 56.7 t80 -103.33 124.5 48.79 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.117 . . . . 10.0 111.003 -175.907 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 42.43 53.06 4.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 10.0 109.274 175.721 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 2.0 tmm? 57.53 43.57 22.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.135 . . . . 10.0 111.002 175.047 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 3.3 m -158.41 140.23 13.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 10.0 110.008 174.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 35.0 t -79.54 103.16 9.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 10.0 108.295 -166.936 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 87.7 t80 -92.91 99.22 11.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 10.0 110.965 179.317 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 58.9 m -89.01 161.07 16.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 10.0 108.254 -178.934 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 46.5 mt-10 -134.52 134.02 40.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 10.0 110.303 -172.291 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 81.64 53.16 3.88 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.462 1.101 . . . . 10.0 110.985 -177.574 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 9.8 mt -88.43 157.19 50.4 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.519 0.776 . . . . 10.0 109.318 -174.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.97 143.26 28.96 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.48 1.779 . . . . 10.0 111.032 160.686 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 97.8 mt-10 -81.8 -21.34 37.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 10.0 110.288 -176.629 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 14.0 p30 -76.18 -17.88 59.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.125 . . . . 10.0 109.279 -176.666 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -83.3 148.36 27.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 10.0 109.287 174.33 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 13.1 tmtt? -77.33 107.75 9.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 10.0 109.344 -179.782 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 2.9 m -132.27 152.82 37.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 10.0 109.267 175.893 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 21.5 t -92.45 156.21 17.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 10.0 109.993 163.862 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 47.2 p-10 -138.85 26.29 2.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 10.0 109.288 160.551 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 7.8 p -128.7 71.86 1.43 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 10.0 110.055 -171.252 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 60.04 50.36 6.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 10.0 109.311 155.484 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 5.1 m 59.01 49.31 9.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.551 1.157 . . . . 10.0 110.406 157.728 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 12.1 p30 -89.74 -7.7 53.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 10.0 109.314 -175.831 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . 0.42 ' O ' ' C ' ' A' ' 59' ' ' CYS . 46.4 mt -74.02 151.98 7.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 10.0 109.348 178.925 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.42 ' C ' ' O ' ' A' ' 58' ' ' ILE . 0.8 OUTLIER -41.36 -57.68 2.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 10.0 108.278 -177.924 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.033 0 O-C-N 124.46 1.1 . . . . 10.0 110.992 177.059 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 61.3 tttp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.309 -0.626 . . . . 10.0 109.309 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 25.3 m-20 -148.69 150.35 33.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 10.0 109.289 -172.795 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 151.23 -161.16 29.01 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.479 1.112 . . . . 10.0 111.007 177.27 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 37.1 m-85 -97.82 115.23 65.76 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.547 0.792 . . . . 10.0 111.046 177.345 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 129.87 12.73 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.491 1.785 . . . . 10.0 110.956 -177.053 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 33.5 m -138.78 126.56 27.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 10.0 109.314 -177.772 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -169.32 -72.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 10.0 109.281 179.307 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 57.0 p -81.4 -34.96 31.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 10.0 109.979 -174.927 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -77.55 -19.53 55.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 10.0 109.259 177.812 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 86.61 -68.06 3.34 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.509 1.131 . . . . 10.0 111.005 176.481 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 34.2 m -137.19 85.5 2.13 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.311 -0.996 . . . . 10.0 108.311 -172.557 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 40.6 mmtm 70.43 170.22 0.31 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 10.0 109.344 163.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.2 pp -143.31 131.85 22.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 10.0 109.291 173.652 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 48.7 m -80.65 80.07 7.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.101 . . . . 10.0 109.99 -171.553 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 21.9 p -62.31 146.04 52.15 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.518 1.136 . . . . 10.0 108.31 172.79 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 50.1 t -97.81 -18.29 6.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 10.0 109.29 -177.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -169.73 162.74 9.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 10.0 109.272 -166.372 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 93.7 m-20 -63.11 -42.31 99.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.582 1.176 . . . . 10.0 109.336 -175.539 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.0 p30 -65.48 -32.27 73.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 10.0 109.26 -179.104 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 18.9 t80 -73.04 -32.98 65.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 10.0 110.995 -177.311 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.678 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 6.6 t -70.55 -53.05 17.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 10.0 108.286 172.096 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 24.4 t70 -60.64 -45.75 92.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 10.0 109.302 -158.806 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 5.4 p30 -62.51 -30.77 71.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.119 . . . . 10.0 109.27 -176.642 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 49.8 tt0 -80.43 -31.07 37.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 10.0 110.333 -178.719 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 1.129 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 96.8 m -70.3 -49.82 45.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 10.0 108.285 179.695 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -74.91 -11.78 60.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 10.0 109.293 -170.004 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 22.1 ttm -49.55 -42.04 43.02 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 10.0 110.975 179.232 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 20.9 pttp -169.74 -48.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 10.0 109.35 -173.288 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 20.5 mmtp -54.76 -46.98 74.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 10.0 109.298 -169.272 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -142.49 -172.42 3.62 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.515 1.134 . . . . 10.0 109.259 -161.82 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 39.1 t -88.69 -31.9 18.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 10.0 110.032 174.621 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 179.28 -154.02 13.25 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.53 1.144 . . . . 10.0 111.063 179.938 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 145.73 -160.36 28.1 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 111.039 -0.824 . . . . 10.0 111.039 163.925 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 18.6 m-70 -139.99 168.23 20.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 0.777 . . . . 10.0 109.598 -163.422 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 44.5 t -105.51 100.06 9.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 10.0 108.279 -172.866 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 30.3 t80 -112.58 133.2 54.75 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 1.121 . . . . 10.0 111.019 -176.026 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . 0.469 ' O ' ' C ' ' A' ' 38' ' ' MET . . . 43.76 60.99 2.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 10.0 109.284 -177.088 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' MET . . . . . 0.469 ' C ' ' O ' ' A' ' 37' ' ' ALA . 18.3 ptt? 29.09 55.1 0.11 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.135 . . . . 10.0 111.011 -173.604 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 8.5 m -154.24 139.53 17.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 10.0 109.96 167.848 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 1.129 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 42.9 t -75.68 97.1 3.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 10.0 108.322 -168.952 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 86.0 t80 -77.44 96.02 4.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 10.0 110.975 172.65 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . 0.655 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 72.4 m -89.63 156.66 18.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 10.0 108.298 -173.015 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 50.6 mt-10 -135.76 133.31 37.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.091 . . . . 10.0 110.309 -169.086 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 82.68 59.99 2.14 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.504 1.128 . . . . 10.0 110.97 176.234 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 4.8 mp -96.35 159.04 32.86 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.503 0.767 . . . . 10.0 109.29 178.542 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 158.17 42.36 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.484 1.781 . . . . 10.0 111.008 160.712 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 46.7 mt-10 -80.39 -6.9 58.77 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.497 1.123 . . . . 10.0 110.309 -163.125 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 28.4 p-10 -81.36 -17.37 49.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.54 1.15 . . . . 10.0 109.323 -179.599 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.52 127.09 32.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.11 . . . . 10.0 109.296 -173.885 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 28.1 tptp -78.89 121.11 24.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 10.0 109.347 177.789 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.7 m -125.63 154.91 34.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 10.0 109.32 175.954 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 8.5 t -90.61 147.56 23.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 10.0 110.004 156.72 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 42.7 p-10 -145.69 38.19 1.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.446 1.091 . . . . 10.0 109.28 175.147 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 6.8 p -150.27 57.35 0.95 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 10.0 110.006 -173.734 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.51 52.06 10.39 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.512 1.132 . . . . 10.0 109.313 163.274 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 37.3 m 58.37 61.57 2.24 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 10.0 110.381 169.122 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 11.9 p-10 -84.55 -10.04 57.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 10.0 109.303 167.88 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 58.4 mt -118.41 150.71 20.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.112 . . . . 10.0 109.278 166.779 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 7.1 m -37.8 -52.77 1.3 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.427 1.08 . . . . 10.0 108.316 -52.828 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.991 0 O-C-N 124.488 1.117 . . . . 10.0 110.996 -176.723 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.315 -0.624 . . . . 10.0 109.315 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -144.32 143.62 31.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 10.0 109.24 -179.525 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 157.28 -157.58 28.2 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.461 1.101 . . . . 10.0 111.003 -177.196 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 13.1 m-85 -97.46 118.14 64.68 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.541 0.789 . . . . 10.0 110.974 178.265 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 131.19 14.06 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.472 1.775 . . . . 10.0 110.985 171.47 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 34.1 m -138.67 130.65 37.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 10.0 109.263 176.005 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -174.61 -70.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.105 . . . . 10.0 109.332 177.215 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 11.7 p -79.35 -35.79 40.37 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.122 . . . . 10.0 109.963 -174.793 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.689 ' HZ3' ' HB3' ' A' ' 9' ' ' LYS . 0.0 OUTLIER -77.3 -19.74 55.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 10.0 109.353 178.364 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 87.0 -80.51 1.73 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.492 1.12 . . . . 10.0 110.979 177.264 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 6.7 m -120.15 80.31 1.58 Allowed 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.328 -0.99 . . . . 10.0 108.328 -177.66 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 69.66 -178.22 0.22 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.529 1.143 . . . . 10.0 109.31 159.93 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -140.14 133.99 30.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 10.0 109.356 162.597 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 18.7 p -79.72 78.78 6.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 10.0 109.996 -178.185 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.3 p -60.35 142.34 54.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 10.0 108.325 178.148 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 49.3 t -99.13 -16.79 6.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.109 . . . . 10.0 109.289 -179.34 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -164.88 161.12 20.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 10.0 109.313 -168.187 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 76.4 m-20 -66.11 -40.21 90.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 10.0 109.262 -172.636 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.2 p-10 -64.39 -34.85 79.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 10.0 109.308 179.619 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 24.9 t80 -68.82 -28.93 67.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 10.0 111.004 -175.495 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.7 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 14.6 t -77.93 -54.54 6.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 10.0 108.313 172.114 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 38.8 t70 -60.62 -42.45 96.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 10.0 109.302 -160.349 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 3.3 p30 -61.66 -30.35 70.67 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.467 1.104 . . . . 10.0 109.282 -176.276 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 19.5 tt0 -87.55 -28.74 21.78 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.125 . . . . 10.0 110.274 -176.17 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 0.989 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 85.6 m -72.59 -54.77 8.21 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 10.0 108.291 -178.225 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.42 -17.69 60.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 10.0 109.31 -158.252 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 18.8 ptt? -69.62 -22.34 63.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 10.0 111.008 -171.289 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.2 tmtp? -160.35 -55.08 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 10.0 109.285 -168.918 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 68.2 mmtt -64.28 -44.73 90.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 10.0 109.284 -164.804 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 30' ' ' ALA . . . . . 0.4 ' HB2' ' HG ' ' A' ' 45' ' ' LEU . . . -149.07 -176.27 5.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 10.0 109.317 -159.307 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 27.9 p -85.97 -29.61 23.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 10.0 109.965 175.265 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -160.66 -162.81 12.91 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.509 1.131 . . . . 10.0 110.976 173.749 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -178.15 166.61 36.79 Favored Glycine 0 CA--C 1.53 0.992 0 N-CA-C 110.99 -0.844 . . . . 10.0 110.99 171.564 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -144.74 176.14 9.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 0.768 . . . . 10.0 109.588 164.614 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 42.6 t -102.7 106.79 17.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.429 1.081 . . . . 10.0 108.336 -170.222 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 40.9 t80 -108.86 123.41 49.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 10.0 110.96 -179.046 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 42.69 51.93 5.0 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.452 1.095 . . . . 10.0 109.278 177.062 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 29.8 ttp 54.64 43.32 30.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 10.0 110.987 175.929 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 14.8 m -151.41 136.07 17.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 10.0 110.022 168.592 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.989 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 36.3 t -73.5 95.78 2.31 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.527 1.142 . . . . 10.0 108.342 -169.386 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 53.0 t80 -79.73 95.55 6.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 10.0 110.998 176.075 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 42' ' ' CYS . . . . . 0.497 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 81.5 m -86.93 152.5 22.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 10.0 108.275 -175.583 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 37.9 mt-10 -131.36 121.91 25.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 10.0 110.3 -161.357 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 80.03 68.98 1.43 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.44 1.088 . . . . 10.0 111.023 178.796 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.4 ' HG ' ' HB2' ' A' ' 30' ' ' ALA . 5.6 mp -97.42 159.25 31.6 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.507 0.769 . . . . 10.0 109.264 176.165 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 153.93 42.14 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.504 1.792 . . . . 10.0 111.0 162.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.5 pt-20 -67.91 -21.82 65.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.451 1.094 . . . . 10.0 110.314 -162.293 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 25.3 p-10 -68.43 -30.31 69.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 10.0 109.298 -176.608 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -89.5 86.7 6.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.147 . . . . 10.0 109.313 -179.606 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.73 151.32 42.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 10.0 109.322 -179.083 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 30.4 m -136.04 163.6 33.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 10.0 109.329 -178.53 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 9.2 t -103.27 153.24 20.61 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.494 1.121 . . . . 10.0 110.019 165.121 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.2 p-10 -132.02 30.06 4.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 10.0 109.313 160.145 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.4 p -112.46 42.49 1.81 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 10.0 109.962 -162.801 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.63 55.37 6.45 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 10.0 109.307 162.607 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 22.6 m 60.7 55.13 3.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.466 1.104 . . . . 10.0 110.403 169.275 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 18.9 p-10 -75.06 -26.7 59.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.115 . . . . 10.0 109.287 165.259 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 3.1 mt . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 10.0 109.281 172.317 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 61.4 tttp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -143.36 148.31 36.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 10.0 109.31 -171.302 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 153.86 -165.45 31.62 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.475 1.109 . . . . 10.0 111.033 175.39 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -95.89 116.28 66.12 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.477 0.751 . . . . 10.0 111.025 174.339 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 128.62 11.62 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.496 1.787 . . . . 10.0 111.022 -176.641 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 30.1 m -137.33 125.18 31.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 10.0 109.323 -177.879 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -170.94 -75.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 10.0 109.316 176.807 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 51.3 p -74.85 -36.61 62.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.434 1.084 . . . . 10.0 110.002 -167.583 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -85.1 -20.11 30.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 10.0 109.284 -176.959 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 88.02 -79.68 1.7 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.451 1.095 . . . . 10.0 111.012 -174.805 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 61.6 m -114.99 76.73 1.01 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.253 -1.017 . . . . 10.0 108.253 -170.451 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 78.81 145.87 0.09 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.124 . . . . 10.0 109.308 151.811 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 13.1 mt -68.72 -19.78 64.37 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.118 . . . . 10.0 109.297 175.48 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 17.9 m 59.43 55.99 3.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 10.0 109.982 170.573 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.3 p -73.18 151.37 41.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 10.0 108.336 -179.727 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.4 t -128.4 17.05 2.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 10.0 109.336 172.044 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -165.28 154.83 12.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 10.0 109.308 -176.01 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 72.4 m-20 -73.92 -46.89 41.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 10.0 109.301 -170.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 9.0 p-10 -62.94 -33.79 76.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.142 . . . . 10.0 109.272 -177.744 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 54.6 t80 -65.82 -33.05 74.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 10.0 110.998 -176.523 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.492 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 16.4 t -76.49 -53.09 8.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.105 . . . . 10.0 108.316 175.65 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 20.4 t70 -51.67 -49.1 63.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.439 1.087 . . . . 10.0 109.288 -166.373 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 4.8 p30 -69.28 -31.31 69.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.12 . . . . 10.0 109.297 -171.516 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 -93.47 -12.59 29.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 10.0 110.304 -168.32 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 1.101 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 98.6 m -77.3 -47.98 18.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 10.0 108.291 170.213 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.6 ptmt -75.3 -18.86 59.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.453 1.096 . . . . 10.0 109.265 -163.928 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 21.7 ptt? -65.65 -25.37 67.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.142 . . . . 10.0 111.011 -171.116 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 34.8 ttmt -160.0 -60.24 0.06 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 10.0 109.301 -172.29 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.6 mmtp -64.56 -39.85 94.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 10.0 109.27 -159.394 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 30' ' ' ALA . . . . . 0.478 ' HB2' ' HG ' ' A' ' 45' ' ' LEU . . . -148.59 -171.36 3.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 10.0 109.328 -164.116 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 3.3 p -88.47 -29.26 20.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 10.0 110.012 174.837 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -178.67 -157.39 19.18 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.447 1.092 . . . . 10.0 111.035 -178.764 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 149.44 -163.18 29.21 Favored Glycine 0 CA--C 1.53 0.976 0 N-CA-C 111.007 -0.837 . . . . 10.0 111.007 168.327 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 55.9 t-80 -145.92 160.5 41.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 0.743 . . . . 10.0 109.591 -168.35 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 39.9 t -93.5 106.29 18.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 10.0 108.241 -177.027 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 57.6 t80 -115.34 129.61 56.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 10.0 111.032 -179.365 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 43.81 54.84 5.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.112 . . . . 10.0 109.322 -178.496 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 3.6 mpp? 52.08 32.53 10.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.155 . . . . 10.0 111.017 175.893 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 14.6 m -144.26 128.25 17.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 10.0 109.993 179.601 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 1.101 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 42.2 t -74.72 95.0 2.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 10.0 108.278 -168.87 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 70.5 t80 -73.23 91.36 1.67 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 10.0 111.022 174.205 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 42' ' ' CYS . . . . . 0.582 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 73.6 m -86.09 152.94 22.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 10.0 108.281 -175.068 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 31.5 mt-10 -136.63 125.03 23.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 10.0 110.272 -164.566 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 92.5 52.32 2.18 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.509 1.13 . . . . 10.0 111.02 178.131 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.478 ' HG ' ' HB2' ' A' ' 30' ' ' ALA . 4.1 mp -89.84 159.29 43.45 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.48 0.753 . . . . 10.0 109.282 -179.161 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 156.55 43.07 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.5 1.79 . . . . 10.0 110.993 160.274 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -82.92 -2.99 56.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 10.0 110.319 -162.53 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 28.4 p-10 -82.6 -16.66 47.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 10.0 109.345 178.345 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.26 127.47 32.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.13 . . . . 10.0 109.324 -172.847 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 28.4 tptp -76.15 118.26 18.71 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 10.0 109.306 174.435 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 4.0 m -123.2 164.26 21.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 10.0 109.282 174.491 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 11.0 t -114.13 155.3 26.28 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 10.0 110.025 162.205 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.6 p-10 -135.44 32.53 3.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 10.0 109.29 166.144 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 5.7 p -125.03 59.87 1.22 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 10.0 109.994 -162.795 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 54.32 54.14 9.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 10.0 109.31 174.216 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 6.6 m 72.05 -64.77 0.38 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 10.0 110.398 178.439 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 57' ' ' ASN . . . . . 0.484 ' O ' ' CG ' ' A' ' 57' ' ' ASN . 0.0 OUTLIER 71.18 -0.44 3.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 10.0 109.303 166.733 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 10.0 109.328 -168.13 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 17.1 ttmm . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.306 -0.627 . . . . 10.0 109.306 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 42.9 m-20 -125.22 137.75 54.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.552 1.157 . . . . 10.0 109.314 -179.768 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 166.9 -154.63 25.18 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.499 1.124 . . . . 10.0 110.989 -175.871 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 88.6 m-85 -114.56 100.85 53.81 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.537 0.786 . . . . 10.0 110.98 177.39 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 144.33 30.0 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.47 1.774 . . . . 10.0 110.995 -169.06 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.8 m -139.36 134.11 39.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 10.0 109.292 170.252 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -170.4 -70.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 10.0 109.283 174.038 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 96.4 p -84.17 -26.5 28.76 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 10.0 109.977 -178.834 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.64 -21.52 19.98 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.552 1.158 . . . . 10.0 109.265 -169.367 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 78.66 -68.18 3.04 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.504 1.127 . . . . 10.0 111.002 177.956 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 27.8 m -109.82 168.06 9.7 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.286 -1.005 . . . . 10.0 108.286 -179.123 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -72.13 160.71 31.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 10.0 109.313 -172.241 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -91.04 122.46 33.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 10.0 109.269 176.428 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 78.1 p -77.55 95.13 4.46 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.098 . . . . 10.0 109.982 178.835 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 30.2 p -72.06 147.99 46.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 10.0 108.307 -178.31 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 35.6 m -116.51 -4.61 11.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 10.0 109.331 172.89 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -171.35 157.63 5.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 10.0 109.262 -171.487 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 70.8 m-20 -70.23 -40.15 74.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 10.0 109.303 -172.788 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.2 p-10 -66.51 -32.82 74.41 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.541 1.15 . . . . 10.0 109.301 178.953 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 45.1 t80 -78.1 -23.39 47.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 10.0 110.999 -175.408 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 15.9 t -75.25 -55.77 5.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 10.0 108.258 167.534 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 24.8 t70 -58.44 -48.73 79.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 10.0 109.275 -163.857 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 30.1 p-10 -63.73 -30.57 71.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 10.0 109.314 -174.431 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 45.7 tt0 -82.85 -22.83 33.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 10.0 110.286 -176.503 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 1.044 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 95.9 m -79.55 -48.17 14.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.445 1.091 . . . . 10.0 108.334 177.811 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -80.69 -12.79 59.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 10.0 109.287 -163.323 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 23.9 ptt? -57.5 -26.62 61.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.099 . . . . 10.0 111.01 -175.742 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 40.5 ttmt -158.79 -58.45 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 10.0 109.261 -176.042 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 28.7 mmtp -67.18 -47.55 70.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 10.0 109.29 -161.832 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 30' ' ' ALA . . . . . 0.408 ' HB1' ' O ' ' A' ' 43' ' ' GLU . . . -123.24 -176.58 3.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 10.0 109.309 -159.925 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 59.7 p -94.76 -32.7 13.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 10.0 110.001 169.452 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -157.38 -167.15 18.02 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.484 1.115 . . . . 10.0 110.992 178.767 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -176.81 167.49 38.91 Favored Glycine 0 CA--C 1.53 0.985 0 N-CA-C 110.984 -0.846 . . . . 10.0 110.984 175.187 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -145.14 161.66 38.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 0.751 . . . . 10.0 109.59 172.457 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 43.3 t -95.45 106.19 18.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 10.0 108.279 -170.045 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 11.0 t80 -87.85 160.61 17.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.13 . . . . 10.0 111.022 167.837 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -55.89 -32.43 63.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 10.0 109.313 -169.135 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 21.6 mmt -77.03 -52.74 8.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.554 1.159 . . . . 10.0 111.021 -176.57 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 63.1 m -168.05 173.22 8.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 10.0 109.991 -164.115 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 1.044 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 39.0 t -64.01 111.14 2.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 10.0 108.293 175.274 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 90.5 t80 -89.62 102.2 14.88 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 10.0 111.001 172.106 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 96.8 m -88.19 153.81 20.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 10.0 108.324 -170.357 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 43' ' ' GLU . . . . . 0.408 ' O ' ' HB1' ' A' ' 30' ' ' ALA . 48.5 mt-10 -137.73 137.84 38.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 10.0 110.317 -169.249 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 80.92 39.23 13.69 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.483 1.115 . . . . 10.0 110.988 -179.692 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 6.2 mt -77.83 152.92 80.45 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.475 0.75 . . . . 10.0 109.302 173.505 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 156.74 42.88 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.489 1.784 . . . . 10.0 110.996 162.302 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 46.2 mt-10 -79.51 -11.91 59.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 10.0 110.291 -164.927 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 28.8 p-10 -73.55 -22.38 60.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 10.0 109.336 -178.423 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -80.87 129.27 34.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.145 . . . . 10.0 109.332 -179.444 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 14.8 tmtt? -79.24 132.26 36.44 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.521 1.138 . . . . 10.0 109.27 178.751 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.8 m -127.32 151.13 33.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.455 1.097 . . . . 10.0 109.318 -179.214 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 24.8 t -91.7 154.17 19.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 10.0 109.994 161.327 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.6 p-10 -130.5 33.02 4.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.128 . . . . 10.0 109.309 159.883 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.6 p -123.82 48.0 1.95 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.148 . . . . 10.0 110.038 -168.031 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 59.73 40.56 19.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 10.0 109.253 164.733 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 91.7 m 55.64 70.76 0.6 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 10.0 110.389 170.513 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 3.0 p-10 -88.43 -13.42 40.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 10.0 109.312 -175.069 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 29.5 mt . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 10.0 109.307 179.311 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 16.2 pttm . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.312 -0.625 . . . . 10.0 109.312 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 23.1 m-20 -133.63 152.7 51.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 10.0 109.309 -172.598 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 155.24 -153.71 24.98 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.501 1.125 . . . . 10.0 110.972 176.948 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 25.3 m-85 -107.46 111.55 62.9 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.53 0.782 . . . . 10.0 111.05 178.082 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 139.97 24.91 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.503 1.791 . . . . 10.0 110.98 177.731 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.2 m -135.38 129.76 49.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.566 1.166 . . . . 10.0 109.253 172.497 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -176.0 -71.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 10.0 109.319 179.492 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.2 p -81.84 -32.11 31.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.566 1.166 . . . . 10.0 109.995 -172.162 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 2.9 ptpt -77.33 -24.02 50.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 10.0 109.333 178.146 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 92.22 -73.42 1.49 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.496 1.123 . . . . 10.0 111.046 -174.926 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 88.6 m -135.8 88.13 2.37 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.276 -1.009 . . . . 10.0 108.276 -173.15 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.5 mptt 72.01 154.68 0.14 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.137 . . . . 10.0 109.29 166.326 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 12.3 tp -96.07 -29.29 14.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.132 . . . . 10.0 109.332 -173.553 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 27.4 m 55.22 76.39 0.26 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 10.0 109.977 -175.654 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 25.6 p -64.49 147.07 53.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 10.0 108.304 -177.306 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 54.6 t -100.09 -22.04 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 10.0 109.296 175.816 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -168.6 165.07 12.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.157 . . . . 10.0 109.293 -166.511 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 69.6 m-20 -67.5 -45.89 74.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 10.0 109.304 -173.444 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 17.1 p-10 -67.73 -38.05 83.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 10.0 109.303 -178.029 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 39.7 t80 -61.25 -37.73 84.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 10.0 111.012 -179.532 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 9.9 t -67.09 -61.04 2.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 10.0 108.313 173.959 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 25.9 t0 -57.28 -47.75 80.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 10.0 109.266 -163.154 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 3.7 p30 -66.46 -28.88 68.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.12 . . . . 10.0 109.304 -172.57 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 41.2 tt0 -86.27 -27.3 24.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.136 . . . . 10.0 110.288 -174.463 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 1.24 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 81.5 m -73.43 -50.47 21.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 10.0 108.298 173.458 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 11.6 ptmt -79.28 -8.36 59.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 10.0 109.361 -166.371 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 27.9 ttm -53.54 -41.07 66.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 10.0 110.963 171.306 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.1 tmtp? -164.81 -53.15 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 10.0 109.266 -157.204 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 65.9 mmtt -64.19 -43.47 95.0 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 10.0 109.273 -165.295 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' ALA . . . . . 0.408 ' HB2' ' HG ' ' A' ' 45' ' ' LEU . . . -148.1 -174.19 4.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 10.0 109.308 -161.036 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 23.7 m -88.25 -32.92 18.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.572 1.17 . . . . 10.0 110.042 174.923 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -154.2 -167.98 17.05 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.501 1.125 . . . . 10.0 111.015 178.534 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -176.16 164.52 34.5 Favored Glycine 0 CA--C 1.53 1.018 0 N-CA-C 110.997 -0.841 . . . . 10.0 110.997 171.253 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 63.9 t-80 -141.72 156.72 45.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 0.765 . . . . 10.0 109.626 169.379 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 40.9 t -87.09 112.88 22.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 10.0 108.301 -172.071 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 8.4 t80 -103.03 161.86 13.41 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.147 . . . . 10.0 111.018 169.785 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -56.51 -34.84 67.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 10.0 109.312 -170.578 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 19.8 mmt -72.48 -46.4 55.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 10.0 110.992 -177.777 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 177.38 -179.43 0.22 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 10.0 110.005 -177.415 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 1.24 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 41.0 t -58.96 107.27 0.51 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 10.0 108.275 175.217 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 86.0 t80 -79.47 97.11 6.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 10.0 110.998 168.651 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 42' ' ' CYS . . . . . 0.452 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 86.8 m -85.31 155.34 21.39 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 10.0 108.295 -172.702 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -133.65 120.67 20.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 10.0 110.334 -162.546 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 80.86 67.42 1.55 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.523 1.139 . . . . 10.0 111.037 175.736 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.408 ' HG ' ' HB2' ' A' ' 30' ' ' ALA . 5.3 mp -95.65 158.93 33.62 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.483 0.754 . . . . 10.0 109.296 176.904 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 153.85 41.95 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.538 1.81 . . . . 10.0 111.04 159.722 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 11.1 pt-20 -66.39 -23.16 66.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 10.0 110.319 -162.918 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 24.6 p-10 -70.63 -31.07 67.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 10.0 109.305 -172.102 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -87.35 77.21 8.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 10.0 109.311 -175.941 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.8 151.13 26.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 10.0 109.309 -169.634 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 11.8 m -130.23 162.03 38.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 10.0 109.297 -177.411 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 19.6 t -94.11 153.56 18.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.434 1.083 . . . . 10.0 109.975 162.903 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -130.97 32.5 4.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.107 . . . . 10.0 109.292 160.707 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.5 p -127.0 31.88 5.2 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.495 1.122 . . . . 10.0 109.987 -164.764 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 57.2 55.37 5.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 10.0 109.303 162.759 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 26.0 m 62.34 82.6 0.17 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 10.0 110.347 170.953 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 2.8 p-10 -102.75 -9.04 20.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 10.0 109.279 165.513 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 2.6 mp . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 10.0 109.334 -177.961 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 87.5 tttt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.311 -0.626 . . . . 10.0 109.311 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 5.3 m-20 -145.23 150.96 37.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 10.0 109.266 -179.342 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 159.46 -161.58 32.26 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.517 1.136 . . . . 10.0 110.983 -179.308 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 11.4 m-85 -98.23 118.43 63.57 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.49 0.759 . . . . 10.0 110.97 176.092 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 135.56 19.29 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.509 1.794 . . . . 10.0 111.017 176.849 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 29.2 m -141.19 141.72 30.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 10.0 109.286 171.722 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -166.12 -74.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 10.0 109.283 175.421 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 58.4 p -87.58 -31.86 19.63 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.459 1.099 . . . . 10.0 109.991 -176.248 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 2.0 ptpt -73.85 -24.91 59.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 10.0 109.301 -175.541 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 79.71 -75.99 2.06 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.505 1.128 . . . . 10.0 110.957 179.573 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -110.0 71.81 0.77 Allowed 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.315 -0.994 . . . . 10.0 108.315 -174.287 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 70.0 177.66 0.26 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 10.0 109.316 161.943 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -121.79 121.23 36.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 10.0 109.323 160.35 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 37.8 m -75.59 81.64 2.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 10.0 110.008 -172.47 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 17.0 p -60.88 143.72 54.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.103 . . . . 10.0 108.342 177.058 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 3.7 p -103.37 -11.29 9.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.134 . . . . 10.0 109.296 178.921 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -165.79 162.09 18.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 10.0 109.326 -171.14 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 71.4 m-80 -71.76 -42.44 67.21 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 10.0 109.317 -174.635 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 6.8 p30 -63.27 -34.59 78.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 10.0 109.315 178.709 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 50.0 t80 -72.27 -34.59 68.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 10.0 110.997 -176.904 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.413 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 8.5 t -66.04 -51.38 58.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 10.0 108.276 170.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 37.9 t70 -57.38 -49.19 76.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.566 1.166 . . . . 10.0 109.326 -162.691 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 3.7 p-10 -69.32 -30.32 68.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 10.0 109.3 -175.157 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 53.5 tt0 -80.17 -23.37 41.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 10.0 110.329 -174.733 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 0.975 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 85.9 m -70.48 -53.78 14.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 10.0 108.32 174.058 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.5 ptpt -81.22 -7.35 59.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 10.0 109.361 -170.035 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 4.9 tmm? -47.8 -36.5 11.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.116 . . . . 10.0 111.013 166.958 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 38.6 ttmt -146.01 -64.04 0.31 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.105 . . . . 10.0 109.259 -174.314 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 23.4 mtpt -78.98 -53.12 7.36 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.112 . . . . 10.0 109.269 -151.694 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 30' ' ' ALA . . . . . 0.408 ' HB1' ' O ' ' A' ' 43' ' ' GLU . . . -124.63 -173.27 2.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 10.0 109.311 -151.637 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 51.7 m -84.82 -30.74 24.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 10.0 109.953 176.559 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 173.17 -149.07 10.86 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.487 1.117 . . . . 10.0 110.989 -177.858 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 143.43 -162.41 27.63 Favored Glycine 0 CA--C 1.53 1.015 0 N-CA-C 110.978 -0.849 . . . . 10.0 110.978 162.938 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 55.5 m-70 -141.49 166.96 23.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 0.784 . . . . 10.0 109.609 -164.902 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 43.9 t -103.25 99.5 9.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 10.0 108.294 -171.43 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 6.0 t80 -117.6 134.83 54.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 10.0 111.033 -175.705 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 37' ' ' ALA . . . . . 0.446 ' O ' ' C ' ' A' ' 38' ' ' MET . . . 45.44 62.83 2.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 10.0 109.335 -177.475 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 38' ' ' MET . . . . . 0.446 ' C ' ' O ' ' A' ' 37' ' ' ALA . 19.9 ptt? 31.46 48.65 0.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 10.0 111.01 -176.274 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 49.9 m -151.84 133.81 14.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 10.0 110.018 175.6 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.975 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 48.9 t -71.89 96.35 1.67 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 10.0 108.296 -175.51 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 65.5 t80 -75.85 92.94 3.11 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.13 . . . . 10.0 110.957 173.784 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 42' ' ' CYS . . . . . 0.59 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 98.7 m -86.69 148.63 25.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 10.0 108.313 -172.124 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 43' ' ' GLU . . . . . 0.408 ' O ' ' HB1' ' A' ' 30' ' ' ALA . 96.7 mt-10 -119.25 129.65 55.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 10.0 110.285 -168.566 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 79.35 57.39 3.16 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.588 1.18 . . . . 10.0 111.044 179.787 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 21.5 mt -87.83 155.96 52.8 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.496 0.762 . . . . 10.0 109.288 -174.748 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 152.41 40.55 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.508 1.793 . . . . 10.0 110.966 176.308 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -75.9 -18.71 59.28 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 10.0 110.296 -165.038 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 3.8 p-10 -86.32 -10.08 55.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.101 . . . . 10.0 109.275 -172.936 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -83.8 139.68 32.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 10.0 109.344 -177.185 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 13.8 tmtt? -82.57 128.31 34.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.088 . . . . 10.0 109.316 171.107 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 12.2 m -133.24 158.16 42.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 10.0 109.301 -175.441 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 11.6 t -111.74 149.46 31.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.552 1.158 . . . . 10.0 109.97 164.87 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.1 p-10 -141.32 48.56 1.66 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.532 1.145 . . . . 10.0 109.28 171.081 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 16.3 p -130.31 33.67 4.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 10.0 110.016 -161.267 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 55.38 50.78 14.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.556 1.16 . . . . 10.0 109.338 175.044 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 96.5 m 59.72 70.72 0.62 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 10.0 110.37 167.313 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 8.4 p30 -84.8 -20.02 31.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 10.0 109.308 163.4 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 59.4 mt . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 10.0 109.329 176.937 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 13.6 ptmt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.308 -0.627 . . . . 10.0 109.308 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -145.27 148.16 33.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 10.0 109.31 179.146 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 157.66 -157.67 28.37 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.517 1.136 . . . . 10.0 111.012 -179.778 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 4.4 m-85 -100.89 109.91 59.39 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.47 0.747 . . . . 10.0 111.003 174.605 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 154.99 42.8 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.518 1.799 . . . . 10.0 111.036 -173.616 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 m -127.65 142.65 43.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 10.0 109.269 177.764 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -179.9 -71.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 10.0 109.324 167.864 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.6 p -80.73 -15.62 56.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 10.0 109.998 -149.209 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.473 ' HZ1' ' H ' ' A' ' 14' ' ' SER . 0.0 OUTLIER -123.57 16.49 9.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 10.0 109.309 174.826 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 85.22 -66.18 3.88 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.481 1.113 . . . . 10.0 111.031 -179.091 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 85.1 m -122.14 117.48 26.36 Favored 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 108.309 -0.997 . . . . 10.0 108.309 -176.584 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 24.0 mmtm 75.82 110.45 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 10.0 109.288 152.779 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 9.2 mp -67.63 109.93 3.5 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.505 1.128 . . . . 10.0 109.315 158.686 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.473 ' H ' ' HZ1' ' A' ' 9' ' ' LYS . 68.7 m -112.67 108.79 17.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 10.0 109.974 -168.556 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.7 p -68.24 154.89 40.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 10.0 108.291 174.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 27.8 m -129.53 17.28 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 10.0 109.309 176.332 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -169.47 154.91 5.9 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 10.0 109.296 -178.828 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 66.9 m-80 -62.08 -41.21 97.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.514 1.134 . . . . 10.0 109.275 -162.368 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.3 p30 -81.31 -25.45 36.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.474 1.108 . . . . 10.0 109.266 -172.293 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 52.9 t80 -61.52 -34.48 75.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 10.0 111.007 -158.514 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.403 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 44.8 t -59.45 -44.23 92.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 10.0 108.269 -176.515 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 27.1 t70 -61.17 -50.91 71.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 10.0 109.272 -164.511 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.5 p-10 -68.11 -39.06 82.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 10.0 109.321 179.445 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 62.8 tt0 -58.58 -36.7 74.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 10.0 110.315 -178.437 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 1.05 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 78.0 m -83.13 -51.71 7.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 10.0 108.294 -174.527 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 9.1 ptmm? -72.29 -24.43 61.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.111 . . . . 10.0 109.257 -160.601 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 20.2 ptt? -62.88 -25.39 68.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 10.0 110.996 -171.744 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.43 -57.39 0.09 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 10.0 109.327 -172.381 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 60.0 mmtt -62.07 -51.97 65.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 10.0 109.344 -162.443 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -137.79 -176.82 4.55 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.508 1.13 . . . . 10.0 109.301 -160.741 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 48.2 t -80.47 -36.25 33.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 10.0 110.005 174.426 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -156.43 -164.69 13.69 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.54 1.15 . . . . 10.0 110.949 178.718 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 174.19 163.88 28.29 Favored Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.012 -0.835 . . . . 10.0 111.012 175.796 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 69.1 t60 -143.57 150.07 38.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 0.745 . . . . 10.0 109.572 174.263 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 52.8 t -84.2 87.5 7.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 10.0 108.314 -171.335 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 79.1 t80 -67.1 151.0 48.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 10.0 110.969 162.204 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -58.52 -40.89 84.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 10.0 109.32 -160.353 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -73.96 -40.7 62.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.434 1.084 . . . . 10.0 110.949 -170.733 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.9 m -173.72 169.09 4.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.146 . . . . 10.0 109.995 -175.121 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 1.05 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 20.2 t -67.19 107.51 2.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 10.0 108.282 -173.091 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 74.7 t80 -79.08 97.89 6.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 10.0 111.03 170.171 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 42' ' ' CYS . . . . . 0.526 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 84.5 m -87.4 147.46 25.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 10.0 108.271 -175.958 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 44.9 mt-10 -128.63 123.75 34.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 10.0 110.307 -167.284 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 85.09 44.66 6.21 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.498 1.124 . . . . 10.0 111.022 -176.688 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 22.9 mt -73.64 157.66 87.29 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.533 0.784 . . . . 10.0 109.268 171.178 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 156.63 42.89 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.518 1.799 . . . . 10.0 111.002 167.95 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 46.8 mt-10 -71.33 -20.91 62.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 10.0 110.31 -166.701 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 19.1 p30 -82.68 -9.92 59.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 1.14 . . . . 10.0 109.283 -173.219 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -76.09 149.0 37.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 10.0 109.312 -176.854 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 29.4 tptp -101.44 124.29 46.87 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 10.0 109.324 -179.894 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 2.4 m -129.87 170.33 19.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 10.0 109.284 -179.073 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 15.3 t -114.44 156.36 24.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 10.0 109.993 144.79 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 43.9 p-10 -145.23 33.34 1.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 10.0 109.331 172.277 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 10.9 p -145.43 61.7 1.28 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 10.0 109.985 -172.517 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.64 48.27 16.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 10.0 109.291 178.93 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 57' ' ' ASN . 3.1 m 74.89 -74.24 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 10.0 110.404 168.074 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 57' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 56' ' ' THR . 2.2 p-10 33.7 42.34 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 10.0 109.266 -168.1 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 8.4 mt . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 10.0 109.334 177.414 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 29.7 tptt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.316 -0.624 . . . . 10.0 109.316 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -149.23 142.53 25.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 10.0 109.369 -178.538 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 153.65 -141.25 8.15 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.51 1.131 . . . . 10.0 110.997 179.788 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 9.2 m-85 -108.05 102.87 47.92 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.514 0.773 . . . . 10.0 110.999 -178.662 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 149.42 36.75 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.45 1.763 . . . . 10.0 111.016 -167.333 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 1.9 p -143.88 124.69 9.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.446 1.091 . . . . 10.0 109.327 174.074 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -170.3 -73.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.11 . . . . 10.0 109.289 173.222 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.9 p -81.7 -21.36 38.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 10.0 109.984 -175.676 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.6 -12.46 27.42 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 10.0 109.305 -172.328 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 84.81 -67.74 3.63 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.537 1.148 . . . . 10.0 110.972 167.198 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 96.7 m -135.63 54.73 1.9 Allowed 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.268 -1.012 . . . . 10.0 108.268 -177.171 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 70.65 165.26 0.28 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 10.0 109.251 167.912 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 11.1 mp -74.64 -32.31 62.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.584 1.177 . . . . 10.0 109.304 164.452 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.436 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 1.4 m 72.46 -54.7 0.68 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 10.0 110.0 -172.174 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.436 ' SG ' ' O ' ' A' ' 14' ' ' SER . 0.6 OUTLIER 74.12 134.64 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.449 1.093 . . . . 10.0 108.263 160.127 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 6.6 p -135.38 14.97 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 10.0 109.276 177.666 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -165.65 150.0 8.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 10.0 109.337 -173.577 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 36.5 m-80 -74.25 -43.92 55.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 10.0 109.312 -168.756 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 6.4 p30 -64.12 -36.24 83.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 10.0 109.282 -179.698 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 68.1 t80 -64.42 -33.46 75.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 10.0 110.971 -173.61 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.564 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 12.5 t -76.3 -58.61 3.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 10.0 108.31 172.292 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 25.4 t0 -60.43 -42.35 95.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 10.0 109.28 -158.717 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.0 p30 -60.3 -32.58 71.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.118 . . . . 10.0 109.336 -174.498 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 36.2 tt0 -88.75 -27.57 21.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 10.0 110.301 -175.248 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 0.733 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 97.2 m -62.23 -55.11 31.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.153 . . . . 10.0 108.298 172.665 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -75.2 -15.31 60.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 10.0 109.31 -168.825 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 53.1 ttm -50.59 -48.9 57.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 10.0 110.962 -174.03 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 19.6 pttp -172.14 -44.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.147 . . . . 10.0 109.267 -170.171 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 3.4 mmpt? -53.92 -45.42 71.17 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.54 1.15 . . . . 10.0 109.292 -177.288 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -143.28 -179.13 6.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 10.0 109.299 -163.973 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 19.4 m -82.3 -30.71 30.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 10.0 110.011 175.948 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 160.21 -173.12 36.79 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.545 1.153 . . . . 10.0 110.997 -175.424 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 154.35 -151.14 22.86 Favored Glycine 0 CA--C 1.531 1.05 0 N-CA-C 110.977 -0.849 . . . . 10.0 110.977 169.822 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 47.1 t-80 -145.42 153.42 41.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.559 0.799 . . . . 10.0 109.569 -154.376 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 35.1 t -90.84 99.09 12.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 10.0 108.319 177.645 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 67.2 t80 -116.45 128.25 55.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 10.0 110.976 -171.335 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 43.97 52.17 6.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 10.0 109.304 172.773 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 9.5 tpt 56.98 39.81 29.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 10.0 110.983 173.354 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 74.9 m -156.68 145.19 19.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 10.0 110.015 165.188 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.733 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 35.4 t -78.41 99.29 6.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 10.0 108.289 -176.908 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 71.6 t80 -78.55 95.96 5.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.107 . . . . 10.0 111.018 176.355 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 42' ' ' CYS . . . . . 0.635 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 83.5 m -96.58 154.12 17.46 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.111 . . . . 10.0 108.264 -179.641 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 44.7 mt-10 -129.89 132.44 46.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.132 . . . . 10.0 110.316 -171.847 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 88.1 57.55 1.89 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.444 1.09 . . . . 10.0 111.02 179.656 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -89.03 158.3 47.22 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.542 0.79 . . . . 10.0 109.331 -178.747 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 156.34 42.77 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.521 1.801 . . . . 10.0 110.955 160.615 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 55.4 mm-40 -64.3 -31.45 72.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 10.0 110.303 -172.274 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 19.8 p30 -73.65 -19.41 60.85 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.541 1.151 . . . . 10.0 109.279 -172.497 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -86.1 93.24 8.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.127 . . . . 10.0 109.301 178.4 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 14.9 tmtt? -60.57 136.56 58.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 10.0 109.306 -177.986 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 4.5 m -120.89 145.54 27.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 10.0 109.3 177.108 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 4.0 t -82.55 160.9 22.47 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.513 1.133 . . . . 10.0 110.018 157.423 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 36.7 p-10 -147.25 34.71 0.89 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.477 1.111 . . . . 10.0 109.314 -179.455 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 10.9 p -161.45 71.12 0.37 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 10.0 110.009 -178.094 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 54.47 57.65 5.61 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 10.0 109.271 168.35 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.404 ' O ' ' C ' ' A' ' 57' ' ' ASN . 2.1 m 76.82 -69.94 0.14 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 10.0 110.37 169.913 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 57' ' ' ASN . . . . . 0.404 ' C ' ' O ' ' A' ' 56' ' ' THR . 2.9 p-10 33.01 50.12 0.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 1.098 . . . . 10.0 109.3 -167.033 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 10.0 109.34 176.178 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 32.5 ttmt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.308 -0.627 . . . . 10.0 109.308 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -150.44 126.75 10.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 10.0 109.304 176.131 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 178.98 -158.59 22.88 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.475 1.11 . . . . 10.0 110.988 -168.452 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 83.0 m-85 -120.52 95.73 49.0 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.501 0.765 . . . . 10.0 111.01 -179.1 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 139.09 24.07 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.52 1.8 . . . . 10.0 111.026 -172.519 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 26.9 m -135.35 140.12 45.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 10.0 109.307 154.635 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -165.64 -73.53 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 10.0 109.289 177.074 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 89.1 p -82.47 -30.66 29.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 10.0 110.026 -178.395 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.44 -14.17 59.76 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 10.0 109.291 177.359 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 85.63 -66.38 3.78 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.526 1.141 . . . . 10.0 111.002 171.698 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 80.5 m -134.55 168.04 19.69 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 108.314 -0.995 . . . . 10.0 108.314 173.144 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -74.94 155.43 37.43 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 10.0 109.311 -168.65 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.0 mm? -88.14 -18.51 28.63 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.45 1.094 . . . . 10.0 109.318 -167.388 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 28.6 m 56.15 84.54 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 10.0 110.037 -175.059 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.5 p -63.76 149.58 46.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 10.0 108.317 -179.725 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.4 t -127.56 17.76 3.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.106 . . . . 10.0 109.292 168.347 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -163.49 154.67 16.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 10.0 109.284 -175.649 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 26.5 m120 -77.14 -48.47 17.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 10.0 109.285 -170.523 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 17.1 p-10 -64.2 -34.85 79.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 10.0 109.277 -176.07 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 69.2 t80 -59.49 -41.34 89.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 10.0 110.97 -178.598 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 35.1 t -72.44 -51.16 21.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 10.0 108.297 178.718 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 15.3 t70 -52.62 -58.37 7.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 10.0 109.262 -168.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.0 p30 -63.58 -33.74 76.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.575 1.172 . . . . 10.0 109.353 -172.701 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 18.7 tt0 -72.63 -29.15 63.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 10.0 110.31 -173.88 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 0.716 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 97.6 m -78.47 -54.07 6.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 10.0 108.293 178.805 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -75.14 -20.87 59.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 10.0 109.313 -158.246 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 23.0 ptt? -63.21 -27.21 69.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 10.0 111.015 -172.123 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.8 tmtp? -159.63 -56.51 0.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 10.0 109.286 -170.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 58.3 mmtt -59.24 -45.77 90.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 10.0 109.296 -165.876 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -140.3 -179.37 5.96 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.491 1.119 . . . . 10.0 109.309 -164.144 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 78.3 p -83.34 -35.88 24.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 10.0 109.992 170.421 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -150.47 -173.57 20.77 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.498 1.124 . . . . 10.0 111.024 -179.426 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 176.65 158.77 20.84 Favored Glycine 0 CA--C 1.53 0.999 0 N-CA-C 110.978 -0.849 . . . . 10.0 110.978 176.096 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 88.4 m-70 -144.55 157.48 44.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 0.78 . . . . 10.0 109.581 176.175 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 49.4 t -87.93 99.19 11.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 10.0 108.375 -174.645 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 38.0 t80 -79.41 158.18 27.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 10.0 110.992 168.827 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -54.81 -37.3 65.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 10.0 109.285 -164.951 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -74.6 -41.54 60.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 1.143 . . . . 10.0 110.976 -174.082 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 m -179.62 174.24 0.98 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 10.0 109.982 -165.248 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.716 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 44.2 t -68.22 115.87 8.18 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.542 1.151 . . . . 10.0 108.274 -178.316 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 27.2 t80 -96.59 99.93 11.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 10.0 111.016 174.583 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 79.6 m -83.36 148.23 27.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 10.0 108.305 -178.097 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.9 mt-10 -136.27 137.22 40.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 10.0 110.297 -166.253 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 70.43 68.71 1.56 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.447 1.092 . . . . 10.0 111.002 -170.838 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 16.7 mt -98.48 156.29 35.87 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.504 0.767 . . . . 10.0 109.28 -178.552 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 154.31 42.28 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.479 1.778 . . . . 10.0 111.006 162.506 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -80.04 -14.94 58.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 10.0 110.306 -164.394 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 28.3 p-10 -71.83 -25.61 62.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 10.0 109.321 -175.119 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -82.96 121.42 26.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.556 1.16 . . . . 10.0 109.316 -178.599 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -76.53 149.42 36.69 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 10.0 109.256 174.693 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 12.1 m -135.46 147.57 28.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 10.0 109.316 -169.397 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 4.9 t -82.78 153.72 25.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.564 1.165 . . . . 10.0 110.011 159.027 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.8 p-10 -152.85 38.35 0.52 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 10.0 109.331 174.573 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.5 p -153.01 62.83 0.78 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 1.106 . . . . 10.0 109.98 -174.727 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.47 55.34 6.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 10.0 109.331 173.051 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 3.8 m 78.54 -69.08 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 10.0 110.382 166.882 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 3.9 p-10 36.25 42.17 0.17 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 10.0 109.3 -169.094 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 3.2 mt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 10.0 109.288 -172.273 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 40.7 tptt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 -146.95 144.45 29.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 10.0 109.304 -176.796 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 151.25 -152.5 24.29 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.545 1.153 . . . . 10.0 110.994 -179.241 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 8.2 m-85 -100.93 115.89 64.73 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.48 0.753 . . . . 10.0 110.991 178.886 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 139.91 24.84 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.497 1.788 . . . . 10.0 111.034 -178.759 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 1.5 m -145.62 97.44 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 10.0 109.296 -170.663 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -159.62 -71.14 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 10.0 109.336 179.082 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 68.2 p -75.76 -30.27 59.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.125 . . . . 10.0 109.977 -177.755 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.13 -21.82 19.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.125 . . . . 10.0 109.326 -175.834 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 76.89 -75.65 1.68 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.53 1.144 . . . . 10.0 111.002 177.72 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 11.6 m -112.52 57.5 0.65 Allowed 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.337 -0.986 . . . . 10.0 108.337 -171.665 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.1 mptt 59.54 -174.71 0.1 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 10.0 109.316 174.747 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -141.89 149.81 40.72 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.508 1.13 . . . . 10.0 109.292 161.175 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 77.5 p -88.08 102.7 15.03 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.507 1.129 . . . . 10.0 110.013 -172.248 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.0 p -64.8 141.06 58.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 10.0 108.29 178.262 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 48.9 t -97.69 -19.14 6.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 10.0 109.323 -179.944 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -170.32 163.39 8.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 10.0 109.277 -166.868 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 70.7 m-20 -60.85 -46.75 89.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 10.0 109.297 -174.965 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 10.7 p-10 -65.15 -35.85 82.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 10.0 109.287 -177.29 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 30.9 t80 -65.27 -35.23 80.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 10.0 111.047 -174.846 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 26.1 t -73.02 -55.82 5.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 10.0 108.334 173.22 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 37.4 t0 -60.48 -46.99 88.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.163 . . . . 10.0 109.301 -161.974 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -63.31 -30.72 71.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 10.0 109.241 -175.737 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 51.6 tt0 -80.31 -35.49 35.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 10.0 110.332 -175.93 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 1.031 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 84.9 m -69.53 -49.36 55.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 10.0 108.309 179.848 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.9 ptpt -71.61 -17.01 62.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 10.0 109.327 -170.059 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 27.1 ttm -50.19 -41.39 49.46 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 10.0 110.974 179.239 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.6 tmmt? -165.1 -52.72 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 10.0 109.317 -164.953 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 3.9 mmpt? -57.68 -44.13 85.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 10.0 109.276 -168.641 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 30' ' ' ALA . . . . . 0.412 ' HB2' ' HG ' ' A' ' 45' ' ' LEU . . . -143.39 -179.16 6.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 10.0 109.3 -160.847 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 49.6 m -84.44 -34.77 23.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 10.0 109.996 170.201 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -154.8 -170.31 20.38 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.493 1.121 . . . . 10.0 111.025 178.869 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -175.03 168.1 40.53 Favored Glycine 0 CA--C 1.53 0.969 0 N-CA-C 111.003 -0.839 . . . . 10.0 111.003 174.082 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 61.9 t-80 -142.77 157.69 44.38 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.476 0.75 . . . . 10.0 109.571 172.712 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 49.5 t -88.49 105.24 17.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 10.0 108.276 -173.76 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 56.0 t80 -90.67 156.57 18.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 10.0 111.03 166.308 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -55.36 -37.88 68.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 10.0 109.311 -163.372 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 84.6 mmm -79.08 -43.03 24.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 10.0 111.037 -172.141 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 46.8 m -166.07 166.27 17.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 10.0 109.985 -166.62 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 1.031 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 38.8 t -64.27 111.22 2.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 10.0 108.259 175.121 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 87.8 t80 -87.35 98.09 11.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 10.0 111.057 174.062 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 91.6 m -87.17 153.2 21.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 10.0 108.308 -172.013 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.7 mt-10 -137.26 125.94 23.83 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 10.0 110.281 -163.926 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 78.42 67.12 1.65 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.446 1.091 . . . . 10.0 111.012 179.047 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.412 ' HG ' ' HB2' ' A' ' 30' ' ' ALA . 5.5 mp -97.57 160.52 28.5 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.511 0.771 . . . . 10.0 109.348 177.199 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 153.48 42.21 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.493 1.786 . . . . 10.0 110.999 157.836 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -70.23 -19.24 63.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 10.0 110.29 -164.0 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.4 p-10 -70.04 -26.7 64.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.101 . . . . 10.0 109.308 -176.564 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -85.67 99.12 11.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 10.0 109.302 179.254 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 15.0 tmtt? -67.52 137.11 55.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 10.0 109.302 -177.694 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 6.2 m -127.84 150.27 33.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 10.0 109.267 175.908 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 26.9 t -90.94 147.03 23.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.154 . . . . 10.0 110.019 165.189 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 25.7 p-10 -128.97 31.97 4.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 10.0 109.301 163.011 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.3 p -122.55 47.7 1.89 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 10.0 109.986 -163.922 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 57.38 44.2 22.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 10.0 109.254 164.926 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 62.1 m 55.72 68.38 0.87 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 10.0 110.395 171.062 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 8.6 p30 -85.83 -22.74 27.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 10.0 109.286 179.577 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 48.9 mt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.115 . . . . 10.0 109.273 167.683 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 46.0 tttp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.313 -0.625 . . . . 10.0 109.313 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 18.4 m-20 -152.35 154.23 35.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 10.0 109.247 -169.183 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 133.95 -133.3 6.82 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.555 1.159 . . . . 10.0 110.996 172.076 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 72.8 m-85 -112.75 104.83 56.04 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.519 0.776 . . . . 10.0 111.0 -170.589 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 144.96 31.08 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.493 1.786 . . . . 10.0 110.983 -169.213 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -142.49 134.97 26.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 10.0 109.296 174.86 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -169.1 -68.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.149 . . . . 10.0 109.316 164.227 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.0 p -74.41 -34.99 63.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 10.0 110.017 -179.682 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -85.4 -18.64 33.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 10.0 109.248 -177.096 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 86.05 -65.48 3.87 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.497 1.123 . . . . 10.0 110.979 170.641 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 8.6 m -125.0 169.97 11.59 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.299 -1.0 . . . . 10.0 108.299 -173.206 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.446 ' HD2' HG23 ' A' ' 56' ' ' THR . 0.0 OUTLIER -52.21 139.38 23.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 10.0 109.273 -177.079 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.9 pp -104.74 129.09 53.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 10.0 109.289 -177.096 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 80.2 p -84.28 86.39 7.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 10.0 110.023 -173.689 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.6 p -65.35 146.76 54.51 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.514 1.134 . . . . 10.0 108.307 173.17 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.4 t -126.59 15.88 3.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 10.0 109.307 176.592 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -166.1 151.04 8.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 10.0 109.288 -176.617 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 23.4 m120 -71.25 -45.53 63.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 10.0 109.272 -171.737 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.1 p30 -64.37 -29.77 70.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 10.0 109.297 -177.808 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 71.8 t80 -78.68 -13.37 59.85 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.55 1.156 . . . . 10.0 110.977 -173.709 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 17.8 t -90.34 -53.44 4.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 10.0 108.293 168.152 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 39.2 t0 -62.3 -35.71 79.88 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.128 . . . . 10.0 109.298 -164.812 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 27.0 p-10 -64.25 -35.99 82.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 10.0 109.321 -177.888 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 51.8 tt0 -77.38 -34.94 54.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 10.0 110.309 -178.349 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 73.5 m -63.29 -55.75 22.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.107 . . . . 10.0 108.285 178.294 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -73.5 -16.46 61.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 10.0 109.342 -168.161 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 11.9 ttm -48.06 -49.53 31.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 10.0 111.014 178.157 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -171.74 -47.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 10.0 109.305 -160.132 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 12.1 mmpt? -54.11 -46.87 72.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.529 1.143 . . . . 10.0 109.287 -174.009 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 30' ' ' ALA . . . . . 0.458 ' HB2' ' HG ' ' A' ' 45' ' ' LEU . . . -147.86 -179.4 6.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 10.0 109.29 -163.421 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 20.6 m -74.76 -34.51 62.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.436 1.085 . . . . 10.0 109.997 171.059 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 174.62 -171.98 45.03 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.45 1.094 . . . . 10.0 110.973 179.154 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 169.7 -162.68 36.16 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 111.044 -0.822 . . . . 10.0 111.044 174.974 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -153.71 162.58 41.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 0.788 . . . . 10.0 109.621 -172.117 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 53.9 t -85.69 101.0 12.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 10.0 108.282 -173.623 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 47.2 t80 -75.73 156.97 34.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.155 . . . . 10.0 110.98 166.313 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -54.87 -39.26 68.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.568 1.167 . . . . 10.0 109.326 -161.174 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 38.4 mtm -78.95 -38.48 37.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 10.0 110.97 -171.648 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.6 m -175.86 170.78 2.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 10.0 109.99 -166.31 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 25.3 t -69.05 117.36 10.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 10.0 108.293 -175.952 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 74.7 t80 -96.96 120.13 36.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 10.0 110.995 171.844 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 77.8 m -109.39 153.8 23.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 10.0 108.279 179.229 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 11.1 tt0 -137.45 134.11 35.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 10.0 110.273 -173.619 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 85.05 67.76 1.4 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.481 1.113 . . . . 10.0 111.028 179.508 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.458 ' HG ' ' HB2' ' A' ' 30' ' ' ALA . 5.0 mp -105.47 157.12 35.19 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.459 0.741 . . . . 10.0 109.314 179.132 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 158.74 42.17 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.496 1.787 . . . . 10.0 111.017 161.729 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -76.53 -13.38 60.09 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 10.0 110.334 -163.604 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 26.5 p-10 -74.76 -23.7 58.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 10.0 109.286 -176.936 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.91 129.14 34.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 10.0 109.282 -176.147 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -85.93 129.99 34.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 10.0 109.309 -178.135 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.5 m -128.61 162.41 35.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 10.0 109.327 -179.778 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 13.3 t -94.82 149.05 21.66 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 10.0 109.981 152.179 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 32.9 p-10 -140.46 31.74 1.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 10.0 109.363 169.637 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.6 p -149.77 55.84 0.96 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.557 1.161 . . . . 10.0 110.024 -174.491 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 57.96 58.22 3.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 10.0 109.304 174.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.446 HG23 ' HD2' ' A' ' 12' ' ' LYS . 9.4 m 77.57 -72.61 0.09 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 10.0 110.406 161.954 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 57' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 56' ' ' THR . 4.0 p-10 37.21 37.6 0.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.568 1.168 . . . . 10.0 109.293 -175.577 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 6.5 mt . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.423 1.077 . . . . 10.0 109.321 178.182 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.316 -0.624 . . . . 10.0 109.316 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.7 m-20 -144.62 154.59 42.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 10.0 109.271 -175.2 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 147.08 -159.75 28.09 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.474 1.109 . . . . 10.0 111.02 176.362 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 4.7 m-85 -95.62 119.08 65.71 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.527 0.781 . . . . 10.0 110.982 176.849 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 133.14 16.27 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.5 1.789 . . . . 10.0 110.975 -176.313 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 1.5 m -139.48 85.2 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.544 1.153 . . . . 10.0 109.31 -174.227 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -159.52 -68.05 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 10.0 109.328 -178.608 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 93.6 p -66.46 -40.4 89.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 10.0 109.958 -173.927 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.78 -21.88 20.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 10.0 109.341 178.637 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 94.04 -69.06 1.39 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.52 1.137 . . . . 10.0 110.977 -177.12 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 56.4 m -133.15 81.49 1.94 Allowed 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.293 -1.003 . . . . 10.0 108.293 -170.341 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 27.3 mmtm 75.78 166.07 0.27 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.117 . . . . 10.0 109.336 150.918 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -146.15 146.98 31.05 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 10.0 109.285 157.717 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 43.4 t -86.69 -18.99 29.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 10.0 109.959 -171.35 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER 70.27 140.72 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.12 . . . . 10.0 108.31 -169.773 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.7 p -96.82 -12.16 8.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 10.0 109.321 -178.974 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -160.77 157.9 27.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 10.0 109.25 -177.289 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 66.7 m-80 -58.32 -39.25 78.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 10.0 109.283 -169.781 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.5 p-10 -75.15 -29.91 60.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 10.0 109.302 -174.879 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 63.1 t80 -57.33 -36.82 71.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 10.0 110.988 -160.906 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 34.2 t -56.93 -46.21 82.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 10.0 108.277 -176.515 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 45.8 t0 -62.87 -49.53 74.47 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 10.0 109.285 -164.345 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.8 p-10 -69.7 -36.07 75.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 10.0 109.3 -178.892 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 23.0 tm0? -64.45 -32.14 73.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.114 . . . . 10.0 110.304 -179.256 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 0.651 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 77.8 m -77.67 -53.4 7.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 10.0 108.294 -179.781 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -73.64 -21.97 60.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 10.0 109.335 -159.332 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 21.0 ptt? -62.84 -24.6 67.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.098 . . . . 10.0 111.03 -175.046 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 28.6 tptp -149.25 -61.67 0.22 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 10.0 109.282 -172.486 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.3 mmtp -67.6 -49.25 64.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 10.0 109.316 -161.475 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -134.25 -175.75 3.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 10.0 109.295 -153.863 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 46.4 t -87.9 -35.19 17.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 10.0 110.02 169.685 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -155.4 -169.63 20.04 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.494 1.121 . . . . 10.0 110.975 178.274 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -177.07 168.79 40.85 Favored Glycine 0 CA--C 1.53 1.029 0 N-CA-C 110.974 -0.85 . . . . 10.0 110.974 172.884 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 33.2 p80 -146.66 150.68 35.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 0.759 . . . . 10.0 109.605 171.314 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 46.6 t -82.57 88.8 6.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.098 . . . . 10.0 108.297 -176.02 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 52.3 t80 -74.13 155.98 37.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 10.0 111.003 169.128 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -57.63 -37.27 73.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 10.0 109.337 -162.445 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 73.7 mmm -76.93 -38.12 54.01 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 10.0 111.043 -172.616 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.5 m -175.88 165.07 2.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 1.155 . . . . 10.0 110.015 -172.723 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.651 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 13.4 t -61.37 107.47 0.78 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 10.0 108.305 176.801 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 58.3 t80 -85.83 104.99 16.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 10.0 111.016 174.4 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 91.1 m -89.6 154.14 20.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 10.0 108.286 -177.463 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 7.8 tt0 -135.69 121.59 19.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 10.0 110.329 -164.795 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 80.24 65.94 1.7 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.504 1.127 . . . . 10.0 111.003 177.0 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.6 mp -96.35 157.1 36.08 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.453 0.737 . . . . 10.0 109.307 176.345 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 158.19 42.27 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.51 1.795 . . . . 10.0 111.018 159.732 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 48.7 mt-10 -82.48 -2.63 53.95 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 10.0 110.287 -163.01 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.0 p-10 -74.06 -26.45 60.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 10.0 109.292 175.182 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -85.96 134.27 33.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 10.0 109.282 -178.384 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 10.4 tmtt? -97.95 129.39 44.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 10.0 109.264 -175.541 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 2.8 m -124.64 162.81 25.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.551 1.157 . . . . 10.0 109.283 -176.783 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 13.3 t -112.86 155.79 24.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 10.0 109.982 159.66 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 30.3 p-10 -131.17 28.82 4.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.1 . . . . 10.0 109.318 165.714 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.6 p -122.11 46.88 2.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.1 . . . . 10.0 110.007 -164.844 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 55.89 49.66 15.52 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 10.0 109.275 163.072 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 42.8 m 56.08 59.26 3.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 10.0 110.374 172.12 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -82.07 -17.94 44.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.13 . . . . 10.0 109.363 166.135 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 33.1 mt . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 10.0 109.272 165.373 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 13.3 tptp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -145.7 149.59 34.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 10.0 109.324 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 151.82 -161.53 29.32 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.507 1.129 . . . . 10.0 111.007 175.132 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.413 ' HA ' ' HD3' ' A' ' 5' ' ' PRO . 68.4 m-85 -97.99 113.99 64.5 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.513 0.772 . . . . 10.0 110.948 178.822 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 5' ' ' PRO . . . . . 0.413 ' HD3' ' HA ' ' A' ' 4' ' ' TYR . 18.4 Cg_endo -75.01 151.52 39.59 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.507 1.793 . . . . 10.0 110.993 -170.506 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -151.95 129.75 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 10.0 109.274 178.247 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -168.77 -82.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.559 1.162 . . . . 10.0 109.298 178.019 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 93.6 p -85.08 -43.72 13.65 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 10.0 110.005 -160.642 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.7 -11.76 26.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 10.0 109.32 179.796 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 85.21 -77.91 2.05 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.474 1.109 . . . . 10.0 110.986 172.943 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 97.8 m -97.81 76.14 2.44 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 108.291 -1.003 . . . . 10.0 108.291 -163.814 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.2 mmtm 72.95 169.11 0.32 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 10.0 109.304 159.467 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 13.8 mt -97.87 -0.78 44.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 10.0 109.291 176.977 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.401 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 2.4 t 83.26 -58.7 0.15 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 10.0 110.027 164.362 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 14' ' ' SER . 27.4 p 40.07 85.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 10.0 108.298 -173.309 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 81.5 t -74.08 -16.6 16.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 10.0 109.305 -179.368 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -127.03 154.82 44.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 10.0 109.256 173.935 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 25.6 m120 -65.73 -37.17 85.65 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.53 1.144 . . . . 10.0 109.328 -160.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.5 p30 -78.9 -21.81 46.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 10.0 109.258 -173.147 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 31.0 t80 -68.85 -21.88 64.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 10.0 111.031 -158.741 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.519 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 16.5 t -58.52 -50.92 72.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 10.0 108.296 -179.822 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 35.2 t70 -62.01 -48.91 78.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 10.0 109.279 -159.957 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.8 p-10 -66.55 -34.08 77.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 10.0 109.334 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 14.5 tt0 -74.72 -25.24 58.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.525 1.141 . . . . 10.0 110.3 -175.285 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 1.204 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 99.2 m -80.85 -49.11 11.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 10.0 108.301 179.178 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -75.97 -10.33 59.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 10.0 109.286 -171.342 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 20.5 ttm -47.53 -43.43 24.9 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.145 . . . . 10.0 110.972 169.287 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.2 tmtp? -159.13 -56.26 0.06 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.126 . . . . 10.0 109.325 -161.506 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 22.1 mmtp -64.08 -50.25 69.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 10.0 109.289 -164.564 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -139.28 -170.97 3.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 10.0 109.326 -154.027 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 26.6 p -91.17 -33.81 15.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 10.0 110.011 172.102 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -159.12 -162.46 12.03 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.538 1.149 . . . . 10.0 110.989 178.516 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 175.38 173.71 41.36 Favored Glycine 0 CA--C 1.53 0.983 0 N-CA-C 111.003 -0.839 . . . . 10.0 111.003 171.925 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 41.7 t-80 -142.1 153.25 44.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.453 0.737 . . . . 10.0 109.599 169.052 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 25.1 t -86.71 97.12 10.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.456 1.097 . . . . 10.0 108.28 -176.828 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 23.9 t80 -106.14 133.0 51.54 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.521 1.138 . . . . 10.0 111.037 -176.635 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 42.94 49.33 5.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 10.0 109.303 -177.053 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 1.1 tmm? 54.94 41.51 31.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 10.0 111.006 175.044 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 3.7 m -157.65 148.56 21.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.552 1.157 . . . . 10.0 109.998 169.508 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 1.204 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 48.0 t -82.07 99.71 9.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 10.0 108.293 -166.156 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 86.1 t80 -76.91 96.3 4.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.163 . . . . 10.0 110.983 169.063 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 42' ' ' CYS . . . . . 0.671 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 93.3 m -88.66 151.54 22.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 10.0 108.312 -172.683 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 46.0 mt-10 -134.25 121.75 21.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.13 . . . . 10.0 110.289 -164.57 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 89.37 56.87 1.84 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.508 1.13 . . . . 10.0 111.037 176.158 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.4 mp -92.09 160.98 34.44 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.422 0.719 . . . . 10.0 109.367 177.181 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 152.69 40.9 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.533 1.807 . . . . 10.0 110.975 159.275 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 9.9 pt-20 -73.25 -15.77 61.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 10.0 110.286 -162.112 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 4.9 p-10 -71.65 -20.98 61.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 10.0 109.327 -176.516 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -80.77 125.51 30.16 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 10.0 109.311 -177.312 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -78.36 120.51 23.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.436 1.085 . . . . 10.0 109.344 179.068 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.0 m -124.82 147.02 29.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.133 . . . . 10.0 109.276 174.832 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 11.7 t -85.76 144.79 27.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 10.0 110.0 164.774 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 23.2 p-10 -116.06 28.0 8.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 10.0 109.292 166.322 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.9 p -126.77 40.84 3.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 10.0 110.006 -169.902 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 58.26 49.96 10.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 10.0 109.283 162.0 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 96.4 m 55.37 70.23 0.65 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 10.0 110.402 170.955 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 10.5 p30 -83.98 -19.3 34.8 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.524 1.14 . . . . 10.0 109.29 171.8 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 2.7 mp . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 10.0 109.305 176.695 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 37.9 tptt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.316 -0.624 . . . . 10.0 109.316 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -143.83 148.04 34.95 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 10.0 109.327 -179.636 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 150.34 -148.14 19.03 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.535 1.147 . . . . 10.0 111.041 178.549 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 32.5 m-85 -109.45 110.59 59.92 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.503 0.766 . . . . 10.0 110.994 -172.975 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 160.44 40.06 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.515 1.797 . . . . 10.0 110.995 -173.903 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -141.35 124.88 16.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 10.0 109.297 177.948 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -171.56 -77.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.135 . . . . 10.0 109.292 -173.001 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 5.7 p -75.2 -42.74 54.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 10.0 109.996 -153.472 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.13 9.0 11.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 10.0 109.321 178.338 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 83.58 -74.33 2.54 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.504 1.128 . . . . 10.0 111.03 178.755 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 96.2 m -89.43 71.72 8.03 Favored 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 108.257 -1.016 . . . . 10.0 108.257 -169.304 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 48.3 mmtt 71.42 168.06 0.31 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 10.0 109.259 162.867 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 18.5 mt -90.81 -7.41 52.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 10.0 109.328 174.778 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 4.6 t 78.78 -69.14 0.13 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 10.0 110.028 167.537 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 66.57 134.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 10.0 108.264 -165.584 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 28.6 m -131.57 16.02 1.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 10.0 109.284 172.436 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -168.43 157.89 9.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 10.0 109.297 -177.441 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 18.5 m120 -58.36 -41.94 85.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 10.0 109.333 -161.778 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.2 p30 -82.56 -24.26 34.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 10.0 109.29 -171.354 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 20.1 t80 -60.5 -36.3 78.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 10.0 111.02 -157.173 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.552 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 50.1 t -64.56 -51.22 63.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 10.0 108.343 179.714 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 47.7 t0 -63.95 -46.63 83.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 10.0 109.35 -158.788 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 4.3 p-10 -67.63 -29.36 68.66 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 10.0 109.34 -175.9 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 45.3 tt0 -81.23 -31.67 33.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 10.0 110.316 -177.093 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 0.836 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 74.5 m -74.53 -48.54 26.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 10.0 108.289 179.609 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 7.7 ptmm? -78.26 -7.87 57.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 10.0 109.305 -170.331 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 31.1 ttm -46.53 -43.32 16.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 10.0 110.982 175.675 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 21.6 pttp -171.07 -45.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.148 . . . . 10.0 109.318 -171.634 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 19.5 mmmt -54.69 -49.57 70.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 10.0 109.294 -174.13 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -129.79 177.17 7.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 10.0 109.317 -159.3 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 17.0 m -87.15 -32.87 19.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 10.0 109.993 170.255 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -155.99 -170.22 21.06 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.508 1.13 . . . . 10.0 110.96 177.361 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -173.79 168.66 41.58 Favored Glycine 0 CA--C 1.53 1.013 0 N-CA-C 111.012 -0.835 . . . . 10.0 111.012 171.946 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 49.1 t60 -141.65 144.89 34.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 0.751 . . . . 10.0 109.604 175.946 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 40.8 t -82.84 84.17 7.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 10.0 108.284 -179.674 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 53.7 t80 -75.59 150.78 37.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 10.0 110.993 169.731 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -59.15 -33.09 70.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 10.0 109.29 -162.547 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 10.1 ttt -81.87 -35.27 29.47 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 10.0 111.03 -170.57 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 m -176.09 168.05 2.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.118 . . . . 10.0 110.0 -174.489 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.836 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 24.7 t -66.48 106.5 1.77 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 10.0 108.32 178.478 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 79.8 t80 -86.7 96.11 10.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 10.0 111.022 175.31 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 42' ' ' CYS . . . . . 0.434 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 95.1 m -85.09 150.68 24.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 10.0 108.307 -176.022 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 41.2 mt-10 -134.52 129.85 35.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 10.0 110.345 -164.48 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 75.04 64.17 2.38 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.499 1.124 . . . . 10.0 110.994 174.349 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.1 mp -95.79 161.26 28.11 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.519 0.776 . . . . 10.0 109.309 178.191 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.08 153.82 41.68 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.548 1.815 . . . . 10.0 110.987 158.888 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 -70.59 -18.58 62.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 10.0 110.286 -163.24 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.1 p-10 -70.66 -26.96 63.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 10.0 109.292 -177.136 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -85.52 97.08 9.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 10.0 109.286 -179.72 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 15.0 tmtt? -64.04 133.51 53.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 10.0 109.329 -179.799 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 7.2 m -130.17 149.5 33.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 10.0 109.277 171.848 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 42.7 t -81.22 140.19 35.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 10.0 110.005 171.266 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 24.5 p-10 -121.26 34.5 5.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 10.0 109.342 171.657 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 33.1 p -126.03 39.7 3.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 10.0 109.994 -169.646 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 55.37 51.58 12.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.099 . . . . 10.0 109.316 172.273 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 81.7 m 54.08 66.68 1.17 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.415 1.072 . . . . 10.0 110.413 174.709 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 21.0 p-10 -68.47 -34.05 75.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.141 . . . . 10.0 109.318 174.974 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 13.6 mt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.097 . . . . 10.0 109.288 177.589 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 59.3 pttt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.313 -0.625 . . . . 10.0 109.313 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 30.7 m-20 -117.89 154.12 32.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 10.0 109.31 -175.324 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 157.45 -159.11 29.53 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.52 1.137 . . . . 10.0 110.987 175.886 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 28.5 m-85 -104.3 111.48 65.19 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.496 0.762 . . . . 10.0 111.009 178.276 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 137.67 21.92 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.493 1.786 . . . . 10.0 110.991 -173.864 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 20.8 m -132.84 134.36 58.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 10.0 109.346 178.661 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -172.81 -76.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 10.0 109.299 176.746 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 65.7 p -82.05 -32.81 30.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 10.0 110.04 -172.887 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.8 ptpt -76.61 -24.16 53.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.128 . . . . 10.0 109.282 -177.982 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 87.95 -74.72 2.15 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.442 1.088 . . . . 10.0 111.009 -175.049 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 53.8 m -125.52 89.23 3.0 Favored 'General case' 0 C--N 1.324 -0.525 0 N-CA-C 108.337 -0.986 . . . . 10.0 108.337 -170.286 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 9.5 mptt 71.83 174.32 0.3 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 10.0 109.321 158.345 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 23.4 tp -140.99 96.14 2.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 10.0 109.304 -164.438 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 73.7 m -70.7 99.97 1.79 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 10.0 110.005 -170.276 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 29.9 p -74.84 144.94 43.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 10.0 108.282 174.587 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 34.4 m -111.56 -7.89 11.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 10.0 109.318 173.107 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -170.77 161.61 7.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.145 . . . . 10.0 109.31 -173.013 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 58.8 m-80 -74.78 -40.17 61.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 10.0 109.248 -174.502 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.0 p-10 -65.8 -36.82 84.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 10.0 109.265 178.594 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 51.3 t80 -66.0 -38.52 88.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.135 . . . . 10.0 110.968 -179.939 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 13.1 t -66.99 -54.87 17.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.091 . . . . 10.0 108.33 175.246 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 28.9 t70 -62.12 -48.54 79.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 10.0 109.263 -161.092 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.5 p30 -65.43 -30.73 71.56 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.519 1.137 . . . . 10.0 109.27 -175.363 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 14.2 tt0 -80.73 -31.84 35.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 10.0 110.326 -175.384 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 1.183 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 87.6 m -70.55 -48.99 52.7 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 10.0 108.284 178.632 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.8 ptpt -73.96 -12.79 60.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 10.0 109.293 -170.932 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 36.3 ttp -51.51 -35.49 40.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.558 1.161 . . . . 10.0 111.026 -178.6 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 16.2 pttp -169.1 -47.65 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.463 1.102 . . . . 10.0 109.282 -175.526 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.3 mmtp -54.96 -48.65 72.95 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.145 . . . . 10.0 109.33 -170.624 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -138.75 -171.76 3.15 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 10.0 109.293 -159.485 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 12.4 p -94.07 -29.24 15.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 10.0 110.034 171.16 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -162.27 -169.99 26.42 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.575 1.172 . . . . 10.0 111.018 -178.967 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -177.36 166.9 37.7 Favored Glycine 0 CA--C 1.53 0.979 0 N-CA-C 110.985 -0.846 . . . . 10.0 110.985 170.877 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 88.6 m-70 -139.01 163.47 32.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 0.746 . . . . 10.0 109.566 170.789 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 43.9 t -92.2 109.51 20.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 10.0 108.266 -170.562 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 4.9 t80 -101.52 159.92 14.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 10.0 111.008 169.595 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -57.49 -31.64 66.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.123 . . . . 10.0 109.281 -171.094 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 62.9 mtt -73.39 -43.9 59.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 10.0 111.01 -177.242 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 178.98 175.48 0.63 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 10.0 110.013 -172.278 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 1.183 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 35.1 t -60.03 105.78 0.43 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 10.0 108.28 168.767 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 85.8 t80 -79.42 98.09 6.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 10.0 110.988 172.08 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 42' ' ' CYS . . . . . 0.476 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 99.7 m -87.88 152.67 21.91 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.44 1.087 . . . . 10.0 108.317 -172.387 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.0 mt-10 -136.1 122.86 21.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.436 1.085 . . . . 10.0 110.3 -161.873 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 85.1 57.86 2.19 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.465 1.103 . . . . 10.0 110.99 177.849 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.3 mp -93.36 157.53 38.56 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.492 0.76 . . . . 10.0 109.299 174.405 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 156.51 42.88 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.493 1.786 . . . . 10.0 110.959 164.852 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 -69.67 -19.29 63.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 10.0 110.32 -162.812 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 4.8 p-10 -75.48 -21.25 58.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 10.0 109.259 -173.349 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.15 123.3 28.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 10.0 109.256 -174.502 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 29.6 tptp -77.2 122.15 24.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 10.0 109.288 -175.758 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 4.9 m -123.81 162.95 24.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 10.0 109.286 176.269 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 10.0 t -97.32 139.86 32.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 10.0 109.971 155.813 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.1 p-10 -144.52 40.08 1.3 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 10.0 109.303 174.276 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 28.9 p -149.81 44.66 0.92 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 10.0 110.029 -178.321 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.58 55.38 6.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 10.0 109.288 174.727 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 99.6 m 61.44 86.25 0.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 10.0 110.382 169.637 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 9.5 p30 -104.93 18.56 22.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 10.0 109.321 171.819 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 10.0 109.26 177.384 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 74.9 tttt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.318 -0.623 . . . . 10.0 109.318 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 32.5 m-20 -121.79 154.26 37.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.112 . . . . 10.0 109.318 -176.461 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 152.39 -151.88 23.67 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.482 1.114 . . . . 10.0 111.01 177.524 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 25.5 m-85 -108.27 106.36 58.47 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.473 0.749 . . . . 10.0 110.993 177.039 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 131.15 13.93 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.506 1.793 . . . . 10.0 110.969 -172.322 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 14.6 p -154.79 125.29 0.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 10.0 109.279 -175.452 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -172.18 -68.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 10.0 109.312 175.772 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 68.2 p -81.84 -37.02 27.65 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 10.0 109.969 -177.685 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.8 ptpt -80.07 -17.22 53.25 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 10.0 109.334 -174.456 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 92.94 -56.95 2.53 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.539 1.15 . . . . 10.0 111.027 165.14 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 52.1 m -129.03 167.04 18.07 Favored 'General case' 0 C--N 1.325 -0.459 0 N-CA-C 108.228 -1.027 . . . . 10.0 108.228 -176.005 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 40.5 mmtm -65.51 153.97 39.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 10.0 109.309 -167.159 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 47.4 mt -85.27 109.38 18.32 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.446 1.091 . . . . 10.0 109.274 172.849 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 78.6 p -83.33 94.35 7.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 10.0 110.016 -177.425 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 19.0 p -61.96 130.75 47.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 10.0 108.302 176.292 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 3.3 p -98.43 -7.65 9.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 10.0 109.304 -171.713 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -156.84 162.73 39.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 10.0 109.309 -176.592 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 65.8 m-80 -60.81 -41.7 96.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 10.0 109.27 -166.82 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.6 p-10 -76.96 -26.98 54.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 10.0 109.276 -173.417 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 41.0 t80 -60.19 -35.77 76.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 10.0 110.994 -156.543 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 40.5 t -61.26 -42.71 99.09 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 10.0 108.29 -176.041 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -61.23 -52.74 63.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 10.0 109.299 -167.077 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.0 p-10 -68.6 -33.16 73.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 10.0 109.298 -178.435 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 61.0 tt0 -66.67 -36.76 83.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 10.0 110.328 -177.948 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 0.838 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 96.8 m -78.41 -48.52 15.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 10.0 108.287 -175.698 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 7.1 ptmm? -76.51 -8.77 57.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 10.0 109.282 -171.772 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 32.0 ttm -43.32 -45.65 6.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 10.0 111.007 168.587 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 14.0 tmtt? -168.28 -51.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 10.0 109.287 -162.21 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.4 mptt -59.29 -52.43 65.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 10.0 109.3 -167.671 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -134.2 -176.9 4.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 10.0 109.325 -159.164 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 45.0 t -83.82 -35.94 23.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 10.0 109.961 172.903 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -157.73 -163.62 12.88 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.455 1.097 . . . . 10.0 110.985 -178.26 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 170.41 167.63 31.09 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.997 -0.841 . . . . 10.0 110.997 177.55 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 20.3 p80 -144.28 154.08 42.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 0.8 . . . . 10.0 109.601 171.568 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 51.7 t -85.5 90.79 8.06 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 10.0 108.263 -172.795 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 65.5 t80 -74.02 150.75 40.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 10.0 111.005 164.17 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -59.47 -39.06 82.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 10.0 109.27 -160.807 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 5.6 tpt -77.74 -39.49 44.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 10.0 111.028 -170.471 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 60.4 m -165.02 159.98 18.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 10.0 110.023 -173.655 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.838 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 17.5 t -63.89 106.14 0.96 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 10.0 108.352 177.729 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 66.2 t80 -83.58 103.75 13.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 10.0 111.026 174.345 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 99.3 m -89.6 158.13 17.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 10.0 108.287 -175.439 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 53.9 mt-10 -136.27 133.83 37.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 10.0 110.326 -171.385 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 73.8 58.61 4.39 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.493 1.121 . . . . 10.0 111.002 -179.3 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 9.3 mt -86.76 157.32 55.07 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.551 0.794 . . . . 10.0 109.295 175.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 149.58 36.81 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.486 1.782 . . . . 10.0 110.989 162.677 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 51.4 mt-10 -77.28 -16.35 59.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.148 . . . . 10.0 110.317 -159.867 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 4.5 p-10 -74.67 -19.85 60.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 10.0 109.291 -177.614 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.97 128.65 34.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 10.0 109.309 -178.643 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 14.9 tmtt? -80.46 136.22 36.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 10.0 109.292 -178.214 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 2.9 m -127.67 148.48 32.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.127 . . . . 10.0 109.307 -177.576 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 34.2 t -99.75 158.59 15.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 10.0 110.015 163.824 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 26.4 p-10 -129.91 22.56 5.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 10.0 109.339 166.459 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 21.2 p -120.24 39.98 3.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 10.0 109.982 -164.424 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 58.2 58.87 3.29 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 10.0 109.295 159.759 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 23.3 m 59.09 63.74 1.55 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 10.0 110.441 173.677 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 17.2 p-10 -79.22 -20.8 47.35 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.148 . . . . 10.0 109.275 -179.307 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 21.9 mt . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.513 1.133 . . . . 10.0 109.319 175.412 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 30.3 mtmt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.625 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -147.28 137.67 23.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 10.0 109.295 175.535 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 156.37 -148.22 17.87 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.468 1.105 . . . . 10.0 110.991 -177.938 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 27.5 m-85 -112.96 103.6 55.69 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.483 0.755 . . . . 10.0 110.981 -173.358 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 150.51 38.68 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.507 1.793 . . . . 10.0 111.022 -168.044 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -136.24 128.37 44.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 10.0 109.296 169.797 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -169.59 -71.34 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.086 . . . . 10.0 109.305 174.536 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 79.2 p -87.16 -20.85 26.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 10.0 110.0 -177.75 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.5 -15.56 19.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 10.0 109.329 -168.534 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 82.47 -70.97 3.07 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.53 1.144 . . . . 10.0 111.01 175.003 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 57.9 m -138.01 79.92 1.77 Allowed 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.292 -1.003 . . . . 10.0 108.292 -178.386 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.1 mptt 70.52 176.96 0.27 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 10.0 109.336 156.741 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -146.05 136.33 23.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 10.0 109.282 163.331 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' SER . . . . . 0.447 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 19.6 m -63.42 -47.39 82.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 10.0 110.023 -163.456 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.447 ' SG ' ' O ' ' A' ' 14' ' ' SER . 0.5 OUTLIER 67.91 130.43 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 10.0 108.258 -175.998 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.5 t -132.17 16.28 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.115 . . . . 10.0 109.303 171.997 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -162.88 143.24 9.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 10.0 109.286 -174.636 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 19.0 m120 -67.98 -45.1 75.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.135 . . . . 10.0 109.334 -173.446 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 5.3 p30 -62.5 -37.87 87.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 10.0 109.323 -177.068 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 70.2 t80 -64.97 -36.31 83.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 10.0 111.015 -175.225 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 27.2 t -71.58 -55.12 8.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 10.0 108.291 174.602 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 28.8 t0 -61.15 -45.31 95.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.441 1.088 . . . . 10.0 109.268 -163.699 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 3.4 p30 -68.2 -29.17 67.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 10.0 109.306 -173.946 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 56.0 tt0 -83.26 -29.27 28.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 10.0 110.303 -176.272 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 0.935 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 86.0 m -74.31 -49.73 21.78 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 10.0 108.285 178.753 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -71.87 -22.71 61.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 10.0 109.274 -162.048 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 20.8 ptt? -61.42 -25.8 67.44 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.439 1.087 . . . . 10.0 110.949 -167.073 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.1 tmtp? -164.29 -54.28 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 10.0 109.3 -170.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 26.8 mmtp -63.87 -40.97 97.8 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 10.0 109.291 -166.097 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -142.02 -176.81 4.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 10.0 109.286 -164.356 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 47.1 t -91.26 -33.41 15.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.121 . . . . 10.0 110.013 173.236 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -153.97 -168.19 17.2 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.461 1.1 . . . . 10.0 110.976 176.4 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -173.87 165.49 37.29 Favored Glycine 0 CA--C 1.529 0.964 0 N-CA-C 111.023 -0.831 . . . . 10.0 111.023 172.513 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -142.6 156.48 45.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 0.76 . . . . 10.0 109.583 171.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 37.8 t -91.92 105.33 17.61 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 10.0 108.28 -170.962 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 19.2 t80 -100.57 157.99 16.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 10.0 110.983 174.339 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -57.7 -35.29 70.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 10.0 109.305 -166.33 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 21.0 mmt -71.32 -44.17 65.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 10.0 110.99 -177.418 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 m -177.88 170.63 1.89 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 10.0 110.012 -171.546 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.935 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 19.2 t -59.88 108.66 0.79 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 10.0 108.272 172.221 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 82.7 t80 -84.44 97.61 9.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 10.0 110.988 174.208 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 87.8 m -84.85 152.75 23.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 10.0 108.297 -174.58 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.5 mt-10 -135.33 122.61 21.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.138 . . . . 10.0 110.295 -164.228 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 86.35 59.33 1.85 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.538 1.149 . . . . 10.0 111.004 174.81 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.3 mp -94.8 157.52 36.69 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.53 0.782 . . . . 10.0 109.323 178.778 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 154.33 42.44 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.486 1.782 . . . . 10.0 111.024 161.939 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -72.66 -15.74 61.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 10.0 110.349 -161.84 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 25.0 p-10 -70.71 -27.02 63.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 10.0 109.319 -176.172 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -82.26 120.82 25.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 10.0 109.285 -177.359 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 13.9 tmtt? -79.06 130.59 35.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 10.0 109.327 -176.825 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.6 m -127.85 149.2 32.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 10.0 109.332 178.83 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 10.9 t -88.68 155.7 19.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.106 . . . . 10.0 110.008 160.248 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 30.8 p-10 -144.28 34.98 1.2 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.115 . . . . 10.0 109.293 175.948 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.3 p -155.75 67.09 0.62 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 10.0 109.964 -176.503 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 57.1 55.34 6.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 10.0 109.281 169.636 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.421 ' O ' ' C ' ' A' ' 57' ' ' ASN . 4.9 m 76.59 -70.63 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 10.0 110.368 167.227 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 57' ' ' ASN . . . . . 0.421 ' C ' ' O ' ' A' ' 56' ' ' THR . 2.7 p-10 34.43 49.05 0.32 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.514 1.134 . . . . 10.0 109.289 -170.829 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.095 . . . . 10.0 109.335 173.889 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 2.9 ttpm? . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 8.6 m-20 -144.94 149.95 36.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 10.0 109.302 -167.422 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 150.82 -154.07 25.38 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.544 1.152 . . . . 10.0 110.991 178.347 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 3.6 m-85 -103.85 111.48 65.15 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.536 0.786 . . . . 10.0 111.013 178.252 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 132.95 15.99 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.518 1.799 . . . . 10.0 111.026 -176.506 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 25.6 m -138.31 134.7 44.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.156 . . . . 10.0 109.321 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -169.33 -77.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 10.0 109.29 177.303 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 16.1 p -82.33 -36.31 27.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 10.0 110.019 -166.777 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 2.7 ptpp? -78.89 -22.55 45.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 10.0 109.321 -177.936 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 86.1 -76.37 2.15 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.515 1.134 . . . . 10.0 111.034 -177.635 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 1.4 m -112.3 74.37 0.86 Allowed 'General case' 0 C--N 1.324 -0.504 0 N-CA-C 108.307 -0.997 . . . . 10.0 108.307 -171.075 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 75.55 167.03 0.28 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 10.0 109.25 151.543 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 5.4 mp -94.54 -19.75 20.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 10.0 109.306 -174.995 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 43.5 m 56.42 78.25 0.22 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 10.0 110.027 174.635 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 31.0 p -89.1 147.69 24.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 10.0 108.311 -179.184 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 5.0 p -126.33 9.57 3.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 10.0 109.298 171.003 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -163.37 154.92 17.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 10.0 109.311 -171.997 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 26.7 m120 -74.53 -43.87 53.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 10.0 109.309 -171.28 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 17.1 p-10 -67.33 -37.66 83.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 10.0 109.291 -176.198 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 23.4 t80 -54.77 -40.21 69.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 10.0 111.005 178.911 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 35.1 t -74.94 -57.92 3.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 10.0 108.24 -179.443 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 44.3 t0 -57.47 -45.42 84.83 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.457 1.098 . . . . 10.0 109.323 -164.324 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.2 p30 -68.02 -31.28 70.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 10.0 109.288 -171.864 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.5 pt20 -90.39 -20.09 23.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 10.0 110.296 -172.701 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 0.806 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 88.5 m -73.58 -51.93 15.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 10.0 108.31 171.836 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 16.3 ptpt -71.41 -16.57 62.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 10.0 109.301 -170.885 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 37.5 ttp -54.96 -36.48 65.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 10.0 110.989 -176.223 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 20.6 pttp -166.92 -47.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 10.0 109.289 -171.44 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.1 mmtp -54.28 -48.79 70.83 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.113 . . . . 10.0 109.336 -171.821 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -143.29 -178.03 5.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 10.0 109.293 -158.082 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 4.4 p -82.82 -32.7 27.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.14 . . . . 10.0 109.975 169.409 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -160.99 -174.38 30.77 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.478 1.112 . . . . 10.0 111.017 -177.794 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -176.61 170.37 43.12 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 110.979 -0.848 . . . . 10.0 110.979 173.062 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -150.95 157.7 43.22 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.467 0.745 . . . . 10.0 109.586 170.929 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 52.0 t -85.63 88.36 7.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 10.0 108.309 -174.456 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 73.2 t80 -61.76 153.37 28.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 10.0 110.981 162.505 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -53.87 -37.55 63.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 10.0 109.288 -160.339 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 38' ' ' MET . . . . . 0.436 ' C ' ' HG ' ' A' ' 39' ' ' SER . 23.0 mmt -78.66 -42.65 28.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 10.0 110.974 -173.607 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 39' ' ' SER . . . . . 0.436 ' HG ' ' C ' ' A' ' 38' ' ' MET . 45.3 m -166.6 164.72 16.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 10.0 110.013 -157.273 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.806 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 36.5 t -72.07 105.22 3.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 10.0 108.294 179.728 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 69.4 t80 -83.33 101.55 11.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.12 . . . . 10.0 111.008 172.517 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 73.0 m -88.28 154.32 20.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.128 . . . . 10.0 108.313 -179.781 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -138.22 119.33 14.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.13 . . . . 10.0 110.285 -162.627 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 85.21 68.22 1.39 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.511 1.132 . . . . 10.0 111.015 178.318 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.4 mp -101.99 160.35 26.69 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.52 0.776 . . . . 10.0 109.313 179.3 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 153.53 41.61 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.509 1.794 . . . . 10.0 110.954 158.214 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 49.9 mt-10 -75.98 -13.59 60.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 10.0 110.283 -162.463 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.4 p-10 -71.32 -25.95 62.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 10.0 109.323 -179.096 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -84.56 109.86 18.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.53 1.144 . . . . 10.0 109.361 179.885 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 15.1 tmtt? -71.58 130.91 42.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 10.0 109.276 -177.47 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.1 m -126.1 156.49 36.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 10.0 109.349 174.484 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 13.1 t -99.7 143.13 30.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 10.0 109.984 163.934 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 26.0 p-10 -127.39 33.77 4.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 10.0 109.305 164.465 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 12.8 p -120.88 52.34 1.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 10.0 110.024 -163.861 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 58.03 44.88 18.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 10.0 109.327 164.722 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 33.7 m 56.41 62.0 2.49 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 10.0 110.388 165.524 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 2.2 p-10 -84.02 -20.96 31.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 10.0 109.276 174.949 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 2.7 mp . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 10.0 109.34 168.443 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 21.5 pttm . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.311 -0.626 . . . . 10.0 109.311 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -127.65 148.74 50.39 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 10.0 109.329 -174.892 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 164.06 -162.26 35.05 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.433 1.083 . . . . 10.0 111.01 176.79 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 81.1 m-85 -114.55 100.54 53.28 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.535 0.785 . . . . 10.0 110.968 173.864 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 154.21 42.35 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.468 1.773 . . . . 10.0 110.986 -170.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 4.2 m -135.48 135.35 51.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.123 . . . . 10.0 109.297 169.0 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -168.95 -73.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 10.0 109.284 170.693 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 60.1 p -84.55 -30.04 25.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 10.0 110.003 179.235 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.06 -18.44 39.66 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 10.0 109.283 -173.113 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 80.2 -75.01 2.24 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.521 1.138 . . . . 10.0 111.007 174.057 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 56.6 m -129.32 59.99 1.57 Allowed 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.28 -1.007 . . . . 10.0 108.28 179.806 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 70.28 168.24 0.3 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 10.0 109.28 166.893 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.3 mt -107.7 122.67 47.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 10.0 109.262 172.822 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 59.8 p -63.35 -33.6 75.89 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.43 1.081 . . . . 10.0 110.037 -179.828 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 73.48 151.62 0.12 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 10.0 108.326 173.36 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 49.1 t -100.23 -19.64 5.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 10.0 109.245 -176.593 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -162.56 165.24 26.24 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 10.0 109.296 -170.002 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 29.7 m120 -59.27 -37.0 76.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 10.0 109.27 -170.895 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.4 p30 -90.66 -13.02 35.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 10.0 109.269 -168.915 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 49.2 t80 -65.29 -26.72 68.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 10.0 111.028 -166.104 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.936 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 15.1 t -64.39 -44.14 92.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 10.0 108.269 176.506 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 44.2 t0 -59.24 -48.98 79.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.087 . . . . 10.0 109.287 -161.544 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.3 p-10 -65.68 -29.92 70.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 10.0 109.278 -177.021 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 41.5 tt0 -85.62 -19.51 30.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 10.0 110.306 -174.868 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 0.936 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 78.1 m -82.3 -48.01 11.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 10.0 108.297 176.015 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 10.9 ptmm? -72.33 -19.79 61.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 10.0 109.329 -163.283 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 19.8 ptt? -63.62 -21.97 66.65 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 10.0 111.046 -170.042 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -173.06 -43.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 10.0 109.325 171.831 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 64.7 mmtt -51.55 -46.03 63.23 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 10.0 109.294 -167.276 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -147.91 -171.67 3.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.12 . . . . 10.0 109.31 -168.087 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 29.9 m -82.41 -34.83 28.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 10.0 109.958 176.443 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -172.22 -155.19 10.83 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.501 1.125 . . . . 10.0 111.026 179.183 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 149.97 -164.53 29.62 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 111.02 -0.832 . . . . 10.0 111.02 162.74 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 37.2 m80 -146.04 163.29 35.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 0.755 . . . . 10.0 109.628 -174.669 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 41.4 t -93.67 104.87 16.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 10.0 108.311 175.556 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 33.7 t80 -108.62 133.44 52.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 10.0 110.966 -178.123 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 43.21 49.38 5.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 10.0 109.283 -178.775 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 24.6 ttp 55.58 41.36 30.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 10.0 110.971 175.182 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 32.1 m -151.56 140.66 21.2 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.495 1.122 . . . . 10.0 110.029 169.82 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.839 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 43.3 t -72.83 98.32 2.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 10.0 108.283 -172.718 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 70.2 t80 -83.0 92.17 7.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 10.0 110.989 172.656 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 42' ' ' CYS . . . . . 0.673 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 90.6 m -83.54 153.39 24.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 10.0 108.307 -175.348 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 49.0 mt-10 -137.27 130.58 31.08 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 10.0 110.267 -168.419 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 90.85 39.37 5.83 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.472 1.108 . . . . 10.0 110.988 -175.71 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 8.9 mt -80.2 154.39 74.68 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.448 0.734 . . . . 10.0 109.331 -178.682 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 156.61 43.15 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.508 1.794 . . . . 10.0 110.988 168.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 44.5 mt-10 -87.46 -4.38 59.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 10.0 110.275 -164.993 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.3 p-10 -74.48 -27.0 60.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 10.0 109.295 -178.735 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -86.56 142.43 28.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 10.0 109.318 -178.152 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -93.0 148.89 21.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 10.0 109.273 170.81 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 11.2 m -136.68 157.54 36.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 10.0 109.302 -173.016 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.2 t -85.04 159.25 20.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 10.0 110.015 160.047 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 34.1 p-10 -147.21 36.59 0.92 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 10.0 109.319 -176.4 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.6 p -162.09 67.65 0.25 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.42 1.075 . . . . 10.0 110.026 -178.702 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 55.51 54.34 8.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 10.0 109.259 171.321 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.402 ' O ' ' C ' ' A' ' 57' ' ' ASN . 9.8 m 76.32 -69.26 0.16 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 10.0 110.481 165.904 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 57' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 56' ' ' THR . 2.4 p-10 39.38 39.22 0.44 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 10.0 109.266 -178.797 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 12.1 mt . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 10.0 109.28 179.411 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 51.2 tptt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.304 -0.628 . . . . 10.0 109.304 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 29.7 m-20 -144.3 145.19 31.86 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.598 1.186 . . . . 10.0 109.316 176.931 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 152.74 -145.47 13.04 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.503 1.127 . . . . 10.0 111.038 -177.749 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 39.1 m-85 -117.78 110.75 39.91 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.518 0.775 . . . . 10.0 111.031 -165.259 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 146.8 33.39 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.514 1.797 . . . . 10.0 110.992 176.082 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 7.3 p -153.73 133.38 3.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 10.0 109.293 171.702 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -173.41 -71.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 10.0 109.299 175.775 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.3 p -81.77 -36.79 28.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.52 1.138 . . . . 10.0 110.029 -175.019 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.569 ' HZ3' ' HB3' ' A' ' 9' ' ' LYS . 0.0 OUTLIER -78.2 -14.13 59.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 10.0 109.289 -177.133 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 91.16 -62.77 2.83 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.509 1.13 . . . . 10.0 111.01 164.475 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 95.8 m -142.75 61.13 1.43 Allowed 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.323 -0.992 . . . . 10.0 108.323 178.794 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.4 mtmt 61.98 179.99 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 10.0 109.326 177.04 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 5.0 mp -99.0 0.37 43.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 10.0 109.28 -172.957 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 54.7 p 42.67 62.08 1.86 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 10.0 109.998 -168.985 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.5 p -71.47 148.45 46.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 10.0 108.265 -174.169 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 28.4 m -128.75 17.54 2.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.094 . . . . 10.0 109.3 171.857 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -163.33 147.04 10.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 10.0 109.275 -177.108 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 82.9 m-20 -66.74 -43.74 83.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 10.0 109.278 -170.83 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.2 p-10 -62.75 -30.53 71.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 10.0 109.343 -175.621 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 37.0 t80 -72.26 -25.46 61.62 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 10.0 111.001 -174.629 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 11.6 t -86.05 -48.88 8.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 10.0 108.315 172.493 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 42.7 t0 -57.9 -35.91 71.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 10.0 109.26 -159.975 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -66.16 -37.87 86.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 10.0 109.293 -174.569 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.09 -23.29 59.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 10.0 110.288 -173.271 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 26.9 m -70.59 -54.42 12.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 10.0 108.301 171.691 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 92.5 mttt -60.08 -40.2 88.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 10.0 109.309 -171.955 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 49.0 mtp -58.44 -32.84 69.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 10.0 110.984 -170.727 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.8 pttp -153.76 -63.54 0.14 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 10.0 109.26 -173.858 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.7 mmtp -66.76 -41.32 87.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 10.0 109.303 -147.27 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 30' ' ' ALA . . . . . 0.51 ' HB1' ' O ' ' A' ' 43' ' ' GLU . . . -155.16 -175.71 5.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 10.0 109.293 -164.166 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 63.4 m -81.29 -27.4 35.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 10.0 110.0 -173.83 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 175.23 -164.42 34.92 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.491 1.119 . . . . 10.0 111.004 -178.134 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 150.51 -159.8 28.29 Favored Glycine 0 CA--C 1.53 1.021 0 N-CA-C 111.006 -0.838 . . . . 10.0 111.006 163.904 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 87.2 m-70 -146.5 173.32 12.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 0.784 . . . . 10.0 109.558 -164.655 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 47.0 t -102.19 103.09 13.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 10.0 108.307 -177.948 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 56.7 t80 -103.33 124.5 48.79 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.117 . . . . 10.0 111.003 -175.907 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 42.43 53.06 4.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 10.0 109.274 175.721 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 2.0 tmm? 57.53 43.57 22.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.135 . . . . 10.0 111.002 175.047 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 3.3 m -158.41 140.23 13.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 10.0 110.008 174.965 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 35.0 t -79.54 103.16 9.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 10.0 108.295 -166.936 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 87.7 t80 -92.91 99.22 11.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 10.0 110.965 179.317 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 58.9 m -89.01 161.07 16.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 10.0 108.254 -178.934 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 43' ' ' GLU . . . . . 0.51 ' O ' ' HB1' ' A' ' 30' ' ' ALA . 46.5 mt-10 -134.52 134.02 40.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 10.0 110.303 -172.291 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 81.64 53.16 3.88 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.462 1.101 . . . . 10.0 110.985 -177.574 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 9.8 mt -88.43 157.19 50.4 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.519 0.776 . . . . 10.0 109.318 -174.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.97 143.26 28.96 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.48 1.779 . . . . 10.0 111.032 160.686 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 97.8 mt-10 -81.8 -21.34 37.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 10.0 110.288 -176.629 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 14.0 p30 -76.18 -17.88 59.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.125 . . . . 10.0 109.279 -176.666 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -83.3 148.36 27.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 10.0 109.287 174.33 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 13.1 tmtt? -77.33 107.75 9.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 10.0 109.344 -179.782 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 2.9 m -132.27 152.82 37.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 10.0 109.267 175.893 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 21.5 t -92.45 156.21 17.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 10.0 109.993 163.862 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 47.2 p-10 -138.85 26.29 2.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 10.0 109.288 160.551 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 7.8 p -128.7 71.86 1.43 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 10.0 110.055 -171.252 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 60.04 50.36 6.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 10.0 109.311 155.484 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 5.1 m 59.01 49.31 9.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.551 1.157 . . . . 10.0 110.406 157.728 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 1.7 p-10 -89.74 -7.7 53.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 10.0 109.314 -175.831 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 46.4 mt . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 10.0 109.348 178.925 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 61.3 tttp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.309 -0.626 . . . . 10.0 109.309 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 25.3 m-20 -148.69 150.35 33.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 10.0 109.289 -172.795 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 151.23 -161.16 29.01 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.479 1.112 . . . . 10.0 111.007 177.27 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 37.1 m-85 -97.82 115.23 65.76 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.547 0.792 . . . . 10.0 111.046 177.345 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 129.87 12.73 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.491 1.785 . . . . 10.0 110.956 -177.053 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 33.5 m -138.78 126.56 27.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 10.0 109.314 -177.772 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -169.32 -72.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 10.0 109.281 179.307 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 57.0 p -81.4 -34.96 31.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 10.0 109.979 -174.927 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -77.55 -19.53 55.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 10.0 109.259 177.812 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 86.61 -68.06 3.34 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.509 1.131 . . . . 10.0 111.005 176.481 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 34.2 m -137.19 85.5 2.13 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.311 -0.996 . . . . 10.0 108.311 -172.557 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 40.6 mmtm 70.43 170.22 0.31 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 10.0 109.344 163.983 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.2 pp -143.31 131.85 22.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 10.0 109.291 173.652 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 48.7 m -80.65 80.07 7.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.101 . . . . 10.0 109.99 -171.553 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 21.9 p -62.31 146.04 52.15 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.518 1.136 . . . . 10.0 108.31 172.79 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 50.1 t -97.81 -18.29 6.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 10.0 109.29 -177.967 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -169.73 162.74 9.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 10.0 109.272 -166.372 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 93.7 m-20 -63.11 -42.31 99.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.582 1.176 . . . . 10.0 109.336 -175.539 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.0 p30 -65.48 -32.27 73.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 10.0 109.26 -179.104 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 18.9 t80 -73.04 -32.98 65.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 10.0 110.995 -177.311 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.678 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 6.6 t -70.55 -53.05 17.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 10.0 108.286 172.096 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 24.4 t70 -60.64 -45.75 92.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 10.0 109.302 -158.806 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 5.4 p30 -62.51 -30.77 71.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.119 . . . . 10.0 109.27 -176.642 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 49.8 tt0 -80.43 -31.07 37.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 10.0 110.333 -178.719 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 1.129 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 96.8 m -70.3 -49.82 45.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 10.0 108.285 179.695 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -74.91 -11.78 60.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 10.0 109.293 -170.004 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 22.1 ttm -49.55 -42.04 43.02 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 10.0 110.975 179.232 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 20.9 pttp -169.74 -48.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 10.0 109.35 -173.288 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 20.5 mmtp -54.76 -46.98 74.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 10.0 109.298 -169.272 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 30' ' ' ALA . . . . . 0.43 ' HB2' ' HG ' ' A' ' 45' ' ' LEU . . . -142.49 -172.42 3.62 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.515 1.134 . . . . 10.0 109.259 -161.82 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 39.1 t -88.69 -31.9 18.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 10.0 110.032 174.621 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 179.28 -154.02 13.25 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.53 1.144 . . . . 10.0 111.063 179.938 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 145.73 -160.36 28.1 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 111.039 -0.824 . . . . 10.0 111.039 163.925 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 18.6 m-70 -139.99 168.23 20.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 0.777 . . . . 10.0 109.598 -163.422 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 44.5 t -105.51 100.06 9.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 10.0 108.279 -172.866 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 30.3 t80 -112.58 133.2 54.75 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 1.121 . . . . 10.0 111.019 -176.026 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 37' ' ' ALA . . . . . 0.469 ' O ' ' C ' ' A' ' 38' ' ' MET . . . 43.76 60.99 2.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 10.0 109.284 -177.088 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 38' ' ' MET . . . . . 0.469 ' C ' ' O ' ' A' ' 37' ' ' ALA . 18.3 ptt? 29.09 55.1 0.11 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.135 . . . . 10.0 111.011 -173.604 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 8.5 m -154.24 139.53 17.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 10.0 109.96 167.848 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 1.129 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 42.9 t -75.68 97.1 3.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 10.0 108.322 -168.952 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 86.0 t80 -77.44 96.02 4.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 10.0 110.975 172.65 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 42' ' ' CYS . . . . . 0.655 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 72.4 m -89.63 156.66 18.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 10.0 108.298 -173.015 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 50.6 mt-10 -135.76 133.31 37.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.091 . . . . 10.0 110.309 -169.086 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 82.68 59.99 2.14 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.504 1.128 . . . . 10.0 110.97 176.234 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.43 ' HG ' ' HB2' ' A' ' 30' ' ' ALA . 4.8 mp -96.35 159.04 32.86 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.503 0.767 . . . . 10.0 109.29 178.542 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 158.17 42.36 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.484 1.781 . . . . 10.0 111.008 160.712 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 46.7 mt-10 -80.39 -6.9 58.77 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.497 1.123 . . . . 10.0 110.309 -163.125 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 28.4 p-10 -81.36 -17.37 49.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.54 1.15 . . . . 10.0 109.323 -179.599 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.52 127.09 32.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.11 . . . . 10.0 109.296 -173.885 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 28.1 tptp -78.89 121.11 24.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 10.0 109.347 177.789 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.7 m -125.63 154.91 34.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 10.0 109.32 175.954 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 8.5 t -90.61 147.56 23.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 10.0 110.004 156.72 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 42.7 p-10 -145.69 38.19 1.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.446 1.091 . . . . 10.0 109.28 175.147 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 6.8 p -150.27 57.35 0.95 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 10.0 110.006 -173.734 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.51 52.06 10.39 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.512 1.132 . . . . 10.0 109.313 163.274 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 37.3 m 58.37 61.57 2.24 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 10.0 110.381 169.122 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 11.9 p-10 -84.55 -10.04 57.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 10.0 109.303 167.88 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 58.4 mt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.112 . . . . 10.0 109.278 166.779 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.315 -0.624 . . . . 10.0 109.315 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -144.32 143.62 31.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 10.0 109.24 -179.525 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 157.28 -157.58 28.2 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.461 1.101 . . . . 10.0 111.003 -177.196 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 13.1 m-85 -97.46 118.14 64.68 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.541 0.789 . . . . 10.0 110.974 178.265 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 131.19 14.06 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.472 1.775 . . . . 10.0 110.985 171.47 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 34.1 m -138.67 130.65 37.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 10.0 109.263 176.005 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -174.61 -70.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.105 . . . . 10.0 109.332 177.215 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 11.7 p -79.35 -35.79 40.37 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.122 . . . . 10.0 109.963 -174.793 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.689 ' HZ3' ' HB3' ' A' ' 9' ' ' LYS . 0.0 OUTLIER -77.3 -19.74 55.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 10.0 109.353 178.364 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 87.0 -80.51 1.73 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.492 1.12 . . . . 10.0 110.979 177.264 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 6.7 m -120.15 80.31 1.58 Allowed 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.328 -0.99 . . . . 10.0 108.328 -177.66 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 69.66 -178.22 0.22 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.529 1.143 . . . . 10.0 109.31 159.93 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -140.14 133.99 30.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 10.0 109.356 162.597 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 18.7 p -79.72 78.78 6.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 10.0 109.996 -178.185 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.3 p -60.35 142.34 54.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 10.0 108.325 178.148 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 49.3 t -99.13 -16.79 6.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.109 . . . . 10.0 109.289 -179.34 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -164.88 161.12 20.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 10.0 109.313 -168.187 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 76.4 m-20 -66.11 -40.21 90.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 10.0 109.262 -172.636 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.2 p-10 -64.39 -34.85 79.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 10.0 109.308 179.619 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 24.9 t80 -68.82 -28.93 67.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 10.0 111.004 -175.495 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.7 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 14.6 t -77.93 -54.54 6.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 10.0 108.313 172.114 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 38.8 t70 -60.62 -42.45 96.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 10.0 109.302 -160.349 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 3.3 p30 -61.66 -30.35 70.67 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.467 1.104 . . . . 10.0 109.282 -176.276 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 19.5 tt0 -87.55 -28.74 21.78 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.125 . . . . 10.0 110.274 -176.17 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.989 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 85.6 m -72.59 -54.77 8.21 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 10.0 108.291 -178.225 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.42 -17.69 60.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 10.0 109.31 -158.252 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 18.8 ptt? -69.62 -22.34 63.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 10.0 111.008 -171.289 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.2 tmtp? -160.35 -55.08 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 10.0 109.285 -168.918 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 68.2 mmtt -64.28 -44.73 90.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 10.0 109.284 -164.804 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.4 ' HB2' ' HG ' ' A' ' 45' ' ' LEU . . . -149.07 -176.27 5.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 10.0 109.317 -159.307 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 27.9 p -85.97 -29.61 23.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 10.0 109.965 175.265 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -160.66 -162.81 12.91 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.509 1.131 . . . . 10.0 110.976 173.749 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -178.15 166.61 36.79 Favored Glycine 0 CA--C 1.53 0.992 0 N-CA-C 110.99 -0.844 . . . . 10.0 110.99 171.564 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -144.74 176.14 9.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 0.768 . . . . 10.0 109.588 164.614 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 42.6 t -102.7 106.79 17.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.429 1.081 . . . . 10.0 108.336 -170.222 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 40.9 t80 -108.86 123.41 49.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 10.0 110.96 -179.046 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 42.69 51.93 5.0 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.452 1.095 . . . . 10.0 109.278 177.062 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 29.8 ttp 54.64 43.32 30.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 10.0 110.987 175.929 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 14.8 m -151.41 136.07 17.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 10.0 110.022 168.592 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.989 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 36.3 t -73.5 95.78 2.31 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.527 1.142 . . . . 10.0 108.342 -169.386 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 53.0 t80 -79.73 95.55 6.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 10.0 110.998 176.075 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' CYS . . . . . 0.497 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 81.5 m -86.93 152.5 22.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 10.0 108.275 -175.583 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 37.9 mt-10 -131.36 121.91 25.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 10.0 110.3 -161.357 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 80.03 68.98 1.43 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.44 1.088 . . . . 10.0 111.023 178.796 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.4 ' HG ' ' HB2' ' A' ' 30' ' ' ALA . 5.6 mp -97.42 159.25 31.6 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.507 0.769 . . . . 10.0 109.264 176.165 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 153.93 42.14 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.504 1.792 . . . . 10.0 111.0 162.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.5 pt-20 -67.91 -21.82 65.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.451 1.094 . . . . 10.0 110.314 -162.293 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 25.3 p-10 -68.43 -30.31 69.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 10.0 109.298 -176.608 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -89.5 86.7 6.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.147 . . . . 10.0 109.313 -179.606 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.73 151.32 42.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 10.0 109.322 -179.083 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 30.4 m -136.04 163.6 33.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 10.0 109.329 -178.53 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 9.2 t -103.27 153.24 20.61 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.494 1.121 . . . . 10.0 110.019 165.121 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.2 p-10 -132.02 30.06 4.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 10.0 109.313 160.145 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.4 p -112.46 42.49 1.81 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 10.0 109.962 -162.801 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.63 55.37 6.45 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 10.0 109.307 162.607 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 22.6 m 60.7 55.13 3.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.466 1.104 . . . . 10.0 110.403 169.275 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 18.9 p-10 -75.06 -26.7 59.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.115 . . . . 10.0 109.287 165.259 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 3.1 mt -82.75 153.62 3.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 10.0 109.281 172.317 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.406 ' SG ' ' O ' ' A' ' 59' ' ' CYS . 16.8 p -84.82 56.02 3.71 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.469 1.106 . . . . 10.0 108.344 -161.094 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.009 0 O-C-N 124.529 1.143 . . . . 10.0 111.027 -175.102 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 61.4 tttp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -143.36 148.31 36.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 10.0 109.31 -171.302 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 153.86 -165.45 31.62 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.475 1.109 . . . . 10.0 111.033 175.39 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -95.89 116.28 66.12 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.477 0.751 . . . . 10.0 111.025 174.339 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 128.62 11.62 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.496 1.787 . . . . 10.0 111.022 -176.641 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 30.1 m -137.33 125.18 31.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 10.0 109.323 -177.879 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -170.94 -75.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 10.0 109.316 176.807 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 51.3 p -74.85 -36.61 62.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.434 1.084 . . . . 10.0 110.002 -167.583 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -85.1 -20.11 30.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 10.0 109.284 -176.959 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 88.02 -79.68 1.7 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.451 1.095 . . . . 10.0 111.012 -174.805 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 61.6 m -114.99 76.73 1.01 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.253 -1.017 . . . . 10.0 108.253 -170.451 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 78.81 145.87 0.09 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.124 . . . . 10.0 109.308 151.811 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 13.1 mt -68.72 -19.78 64.37 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.118 . . . . 10.0 109.297 175.48 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 17.9 m 59.43 55.99 3.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 10.0 109.982 170.573 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.3 p -73.18 151.37 41.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 10.0 108.336 -179.727 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.4 t -128.4 17.05 2.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 10.0 109.336 172.044 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -165.28 154.83 12.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 10.0 109.308 -176.01 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 72.4 m-20 -73.92 -46.89 41.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 10.0 109.301 -170.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 9.0 p-10 -62.94 -33.79 76.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.142 . . . . 10.0 109.272 -177.744 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 54.6 t80 -65.82 -33.05 74.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 10.0 110.998 -176.523 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.492 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 16.4 t -76.49 -53.09 8.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.105 . . . . 10.0 108.316 175.65 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 20.4 t70 -51.67 -49.1 63.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.439 1.087 . . . . 10.0 109.288 -166.373 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 4.8 p30 -69.28 -31.31 69.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.12 . . . . 10.0 109.297 -171.516 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 -93.47 -12.59 29.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 10.0 110.304 -168.32 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 1.101 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 98.6 m -77.3 -47.98 18.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 10.0 108.291 170.213 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.6 ptmt -75.3 -18.86 59.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.453 1.096 . . . . 10.0 109.265 -163.928 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 21.7 ptt? -65.65 -25.37 67.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.142 . . . . 10.0 111.011 -171.116 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 34.8 ttmt -160.0 -60.24 0.06 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 10.0 109.301 -172.29 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.6 mmtp -64.56 -39.85 94.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 10.0 109.27 -159.394 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.478 ' HB2' ' HG ' ' A' ' 45' ' ' LEU . . . -148.59 -171.36 3.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 10.0 109.328 -164.116 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 3.3 p -88.47 -29.26 20.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 10.0 110.012 174.837 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -178.67 -157.39 19.18 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.447 1.092 . . . . 10.0 111.035 -178.764 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 149.44 -163.18 29.21 Favored Glycine 0 CA--C 1.53 0.976 0 N-CA-C 111.007 -0.837 . . . . 10.0 111.007 168.327 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 55.9 t-80 -145.92 160.5 41.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 0.743 . . . . 10.0 109.591 -168.35 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 39.9 t -93.5 106.29 18.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 10.0 108.241 -177.027 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 57.6 t80 -115.34 129.61 56.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 10.0 111.032 -179.365 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 43.81 54.84 5.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.112 . . . . 10.0 109.322 -178.496 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 3.6 mpp? 52.08 32.53 10.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.155 . . . . 10.0 111.017 175.893 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 14.6 m -144.26 128.25 17.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 10.0 109.993 179.601 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 1.101 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 42.2 t -74.72 95.0 2.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 10.0 108.278 -168.87 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 70.5 t80 -73.23 91.36 1.67 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 10.0 111.022 174.205 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 42' ' ' CYS . . . . . 0.582 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 73.6 m -86.09 152.94 22.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 10.0 108.281 -175.068 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 31.5 mt-10 -136.63 125.03 23.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 10.0 110.272 -164.566 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 92.5 52.32 2.18 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.509 1.13 . . . . 10.0 111.02 178.131 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.478 ' HG ' ' HB2' ' A' ' 30' ' ' ALA . 4.1 mp -89.84 159.29 43.45 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.48 0.753 . . . . 10.0 109.282 -179.161 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 156.55 43.07 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.5 1.79 . . . . 10.0 110.993 160.274 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -82.92 -2.99 56.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 10.0 110.319 -162.53 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 28.4 p-10 -82.6 -16.66 47.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 10.0 109.345 178.345 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.26 127.47 32.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.13 . . . . 10.0 109.324 -172.847 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 28.4 tptp -76.15 118.26 18.71 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 10.0 109.306 174.435 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 4.0 m -123.2 164.26 21.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 10.0 109.282 174.491 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 11.0 t -114.13 155.3 26.28 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 10.0 110.025 162.205 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.6 p-10 -135.44 32.53 3.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 10.0 109.29 166.144 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 5.7 p -125.03 59.87 1.22 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 10.0 109.994 -162.795 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 54.32 54.14 9.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 10.0 109.31 174.216 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 6.6 m 72.05 -64.77 0.38 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 10.0 110.398 178.439 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 57' ' ' ASN . . . . . 0.484 ' O ' ' CG ' ' A' ' 57' ' ' ASN . 0.0 OUTLIER 71.18 -0.44 3.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 10.0 109.303 166.733 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -141.24 168.41 15.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 10.0 109.328 -168.13 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 17.1 p -83.01 55.28 3.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 10.0 108.286 -168.07 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.034 0 O-C-N 124.499 1.124 . . . . 10.0 110.991 -172.667 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 17.1 ttmm . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.306 -0.627 . . . . 10.0 109.306 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 42.9 m-20 -125.22 137.75 54.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.552 1.157 . . . . 10.0 109.314 -179.768 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 166.9 -154.63 25.18 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.499 1.124 . . . . 10.0 110.989 -175.871 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 88.6 m-85 -114.56 100.85 53.81 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.537 0.786 . . . . 10.0 110.98 177.39 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 144.33 30.0 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.47 1.774 . . . . 10.0 110.995 -169.06 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.8 m -139.36 134.11 39.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 10.0 109.292 170.252 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -170.4 -70.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 10.0 109.283 174.038 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 96.4 p -84.17 -26.5 28.76 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 10.0 109.977 -178.834 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.64 -21.52 19.98 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.552 1.158 . . . . 10.0 109.265 -169.367 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 78.66 -68.18 3.04 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.504 1.127 . . . . 10.0 111.002 177.956 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 27.8 m -109.82 168.06 9.7 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.286 -1.005 . . . . 10.0 108.286 -179.123 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -72.13 160.71 31.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 10.0 109.313 -172.241 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -91.04 122.46 33.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 10.0 109.269 176.428 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 78.1 p -77.55 95.13 4.46 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.098 . . . . 10.0 109.982 178.835 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 30.2 p -72.06 147.99 46.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 10.0 108.307 -178.31 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 35.6 m -116.51 -4.61 11.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 10.0 109.331 172.89 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -171.35 157.63 5.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 10.0 109.262 -171.487 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 70.8 m-20 -70.23 -40.15 74.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 10.0 109.303 -172.788 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.2 p-10 -66.51 -32.82 74.41 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.541 1.15 . . . . 10.0 109.301 178.953 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 45.1 t80 -78.1 -23.39 47.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 10.0 110.999 -175.408 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 15.9 t -75.25 -55.77 5.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 10.0 108.258 167.534 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 24.8 t70 -58.44 -48.73 79.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 10.0 109.275 -163.857 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 30.1 p-10 -63.73 -30.57 71.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 10.0 109.314 -174.431 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 45.7 tt0 -82.85 -22.83 33.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 10.0 110.286 -176.503 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 1.044 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 95.9 m -79.55 -48.17 14.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.445 1.091 . . . . 10.0 108.334 177.811 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -80.69 -12.79 59.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 10.0 109.287 -163.323 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 23.9 ptt? -57.5 -26.62 61.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.099 . . . . 10.0 111.01 -175.742 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 40.5 ttmt -158.79 -58.45 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 10.0 109.261 -176.042 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 28.7 mmtp -67.18 -47.55 70.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 10.0 109.29 -161.832 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.408 ' HB1' ' O ' ' A' ' 43' ' ' GLU . . . -123.24 -176.58 3.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 10.0 109.309 -159.925 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 59.7 p -94.76 -32.7 13.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 10.0 110.001 169.452 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -157.38 -167.15 18.02 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.484 1.115 . . . . 10.0 110.992 178.767 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -176.81 167.49 38.91 Favored Glycine 0 CA--C 1.53 0.985 0 N-CA-C 110.984 -0.846 . . . . 10.0 110.984 175.187 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -145.14 161.66 38.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 0.751 . . . . 10.0 109.59 172.457 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 43.3 t -95.45 106.19 18.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 10.0 108.279 -170.045 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 11.0 t80 -87.85 160.61 17.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.13 . . . . 10.0 111.022 167.837 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -55.89 -32.43 63.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 10.0 109.313 -169.135 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 21.6 mmt -77.03 -52.74 8.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.554 1.159 . . . . 10.0 111.021 -176.57 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 63.1 m -168.05 173.22 8.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 10.0 109.991 -164.115 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 1.044 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 39.0 t -64.01 111.14 2.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 10.0 108.293 175.274 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 90.5 t80 -89.62 102.2 14.88 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 10.0 111.001 172.106 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 96.8 m -88.19 153.81 20.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 10.0 108.324 -170.357 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 43' ' ' GLU . . . . . 0.408 ' O ' ' HB1' ' A' ' 30' ' ' ALA . 48.5 mt-10 -137.73 137.84 38.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 10.0 110.317 -169.249 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 80.92 39.23 13.69 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.483 1.115 . . . . 10.0 110.988 -179.692 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 6.2 mt -77.83 152.92 80.45 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.475 0.75 . . . . 10.0 109.302 173.505 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 156.74 42.88 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.489 1.784 . . . . 10.0 110.996 162.302 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 46.2 mt-10 -79.51 -11.91 59.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 10.0 110.291 -164.927 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 28.8 p-10 -73.55 -22.38 60.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 10.0 109.336 -178.423 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -80.87 129.27 34.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.145 . . . . 10.0 109.332 -179.444 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 14.8 tmtt? -79.24 132.26 36.44 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.521 1.138 . . . . 10.0 109.27 178.751 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.8 m -127.32 151.13 33.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.455 1.097 . . . . 10.0 109.318 -179.214 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 24.8 t -91.7 154.17 19.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 10.0 109.994 161.327 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.6 p-10 -130.5 33.02 4.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.128 . . . . 10.0 109.309 159.883 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.6 p -123.82 48.0 1.95 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.148 . . . . 10.0 110.038 -168.031 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 59.73 40.56 19.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 10.0 109.253 164.733 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 91.7 m 55.64 70.76 0.6 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 10.0 110.389 170.513 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 3.0 p-10 -88.43 -13.42 40.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 10.0 109.312 -175.069 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.42 ' O ' ' N ' ' A' ' 60' ' ' GLY . 29.5 mt -95.65 133.99 34.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 10.0 109.307 179.311 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 10.5 m 50.0 -83.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 10.0 108.287 -156.485 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 60' ' ' GLY . . . . . 0.42 ' N ' ' O ' ' A' ' 58' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.012 0 O-C-N 124.496 1.123 . . . . 10.0 110.991 -172.712 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 16.2 pttm . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.312 -0.625 . . . . 10.0 109.312 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 23.1 m-20 -133.63 152.7 51.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 10.0 109.309 -172.598 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 155.24 -153.71 24.98 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.501 1.125 . . . . 10.0 110.972 176.948 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 25.3 m-85 -107.46 111.55 62.9 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.53 0.782 . . . . 10.0 111.05 178.082 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 139.97 24.91 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.503 1.791 . . . . 10.0 110.98 177.731 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.2 m -135.38 129.76 49.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.566 1.166 . . . . 10.0 109.253 172.497 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -176.0 -71.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 10.0 109.319 179.492 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.2 p -81.84 -32.11 31.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.566 1.166 . . . . 10.0 109.995 -172.162 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 2.9 ptpt -77.33 -24.02 50.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 10.0 109.333 178.146 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 92.22 -73.42 1.49 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.496 1.123 . . . . 10.0 111.046 -174.926 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 88.6 m -135.8 88.13 2.37 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.276 -1.009 . . . . 10.0 108.276 -173.15 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.5 mptt 72.01 154.68 0.14 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.137 . . . . 10.0 109.29 166.326 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 12.3 tp -96.07 -29.29 14.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.132 . . . . 10.0 109.332 -173.553 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 27.4 m 55.22 76.39 0.26 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 10.0 109.977 -175.654 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 25.6 p -64.49 147.07 53.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 10.0 108.304 -177.306 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 54.6 t -100.09 -22.04 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 10.0 109.296 175.816 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -168.6 165.07 12.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.157 . . . . 10.0 109.293 -166.511 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 69.6 m-20 -67.5 -45.89 74.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 10.0 109.304 -173.444 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 17.1 p-10 -67.73 -38.05 83.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 10.0 109.303 -178.029 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 39.7 t80 -61.25 -37.73 84.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 10.0 111.012 -179.532 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 9.9 t -67.09 -61.04 2.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 10.0 108.313 173.959 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 25.9 t0 -57.28 -47.75 80.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 10.0 109.266 -163.154 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 3.7 p30 -66.46 -28.88 68.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.12 . . . . 10.0 109.304 -172.57 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 41.2 tt0 -86.27 -27.3 24.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.136 . . . . 10.0 110.288 -174.463 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 1.24 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 81.5 m -73.43 -50.47 21.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 10.0 108.298 173.458 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 11.6 ptmt -79.28 -8.36 59.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 10.0 109.361 -166.371 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 27.9 ttm -53.54 -41.07 66.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 10.0 110.963 171.306 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.1 tmtp? -164.81 -53.15 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 10.0 109.266 -157.204 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 65.9 mmtt -64.19 -43.47 95.0 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 10.0 109.273 -165.295 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.408 ' HB2' ' HG ' ' A' ' 45' ' ' LEU . . . -148.1 -174.19 4.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 10.0 109.308 -161.036 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 23.7 m -88.25 -32.92 18.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.572 1.17 . . . . 10.0 110.042 174.923 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -154.2 -167.98 17.05 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.501 1.125 . . . . 10.0 111.015 178.534 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -176.16 164.52 34.5 Favored Glycine 0 CA--C 1.53 1.018 0 N-CA-C 110.997 -0.841 . . . . 10.0 110.997 171.253 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 63.9 t-80 -141.72 156.72 45.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 0.765 . . . . 10.0 109.626 169.379 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 40.9 t -87.09 112.88 22.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 10.0 108.301 -172.071 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 8.4 t80 -103.03 161.86 13.41 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.147 . . . . 10.0 111.018 169.785 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -56.51 -34.84 67.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 10.0 109.312 -170.578 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 19.8 mmt -72.48 -46.4 55.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 10.0 110.992 -177.777 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 177.38 -179.43 0.22 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 10.0 110.005 -177.415 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 1.24 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 41.0 t -58.96 107.27 0.51 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 10.0 108.275 175.217 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 86.0 t80 -79.47 97.11 6.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 10.0 110.998 168.651 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 42' ' ' CYS . . . . . 0.452 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 86.8 m -85.31 155.34 21.39 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 10.0 108.295 -172.702 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -133.65 120.67 20.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 10.0 110.334 -162.546 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 80.86 67.42 1.55 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.523 1.139 . . . . 10.0 111.037 175.736 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.408 ' HG ' ' HB2' ' A' ' 30' ' ' ALA . 5.3 mp -95.65 158.93 33.62 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.483 0.754 . . . . 10.0 109.296 176.904 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 153.85 41.95 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.538 1.81 . . . . 10.0 111.04 159.722 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 11.1 pt-20 -66.39 -23.16 66.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 10.0 110.319 -162.918 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 24.6 p-10 -70.63 -31.07 67.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 10.0 109.305 -172.102 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -87.35 77.21 8.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 10.0 109.311 -175.941 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.8 151.13 26.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 10.0 109.309 -169.634 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 11.8 m -130.23 162.03 38.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 10.0 109.297 -177.411 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 19.6 t -94.11 153.56 18.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.434 1.083 . . . . 10.0 109.975 162.903 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -130.97 32.5 4.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.107 . . . . 10.0 109.292 160.707 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.5 p -127.0 31.88 5.2 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.495 1.122 . . . . 10.0 109.987 -164.764 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 57.2 55.37 5.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 10.0 109.303 162.759 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 26.0 m 62.34 82.6 0.17 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 10.0 110.347 170.953 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 2.8 p-10 -102.75 -9.04 20.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 10.0 109.279 165.513 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 2.6 mp -91.7 137.07 22.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 10.0 109.334 -177.961 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 51.2 m 46.21 49.67 12.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 10.0 108.313 -156.193 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.041 0 O-C-N 124.511 1.132 . . . . 10.0 111.008 178.509 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 87.5 tttt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.311 -0.626 . . . . 10.0 109.311 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 5.3 m-20 -145.23 150.96 37.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 10.0 109.266 -179.342 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 159.46 -161.58 32.26 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.517 1.136 . . . . 10.0 110.983 -179.308 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 11.4 m-85 -98.23 118.43 63.57 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.49 0.759 . . . . 10.0 110.97 176.092 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 135.56 19.29 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.509 1.794 . . . . 10.0 111.017 176.849 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 29.2 m -141.19 141.72 30.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 10.0 109.286 171.722 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -166.12 -74.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 10.0 109.283 175.421 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 58.4 p -87.58 -31.86 19.63 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.459 1.099 . . . . 10.0 109.991 -176.248 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 2.0 ptpt -73.85 -24.91 59.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 10.0 109.301 -175.541 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 79.71 -75.99 2.06 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.505 1.128 . . . . 10.0 110.957 179.573 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -110.0 71.81 0.77 Allowed 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.315 -0.994 . . . . 10.0 108.315 -174.287 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 70.0 177.66 0.26 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 10.0 109.316 161.943 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -121.79 121.23 36.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 10.0 109.323 160.35 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 37.8 m -75.59 81.64 2.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 10.0 110.008 -172.47 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 17.0 p -60.88 143.72 54.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.103 . . . . 10.0 108.342 177.058 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 3.7 p -103.37 -11.29 9.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.134 . . . . 10.0 109.296 178.921 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -165.79 162.09 18.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 10.0 109.326 -171.14 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 71.4 m-80 -71.76 -42.44 67.21 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 10.0 109.317 -174.635 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 6.8 p30 -63.27 -34.59 78.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 10.0 109.315 178.709 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 50.0 t80 -72.27 -34.59 68.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 10.0 110.997 -176.904 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.413 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 8.5 t -66.04 -51.38 58.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 10.0 108.276 170.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 37.9 t70 -57.38 -49.19 76.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.566 1.166 . . . . 10.0 109.326 -162.691 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 3.7 p-10 -69.32 -30.32 68.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 10.0 109.3 -175.157 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 53.5 tt0 -80.17 -23.37 41.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 10.0 110.329 -174.733 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.975 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 85.9 m -70.48 -53.78 14.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 10.0 108.32 174.058 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.5 ptpt -81.22 -7.35 59.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 10.0 109.361 -170.035 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 4.9 tmm? -47.8 -36.5 11.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.116 . . . . 10.0 111.013 166.958 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 38.6 ttmt -146.01 -64.04 0.31 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.105 . . . . 10.0 109.259 -174.314 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 23.4 mtpt -78.98 -53.12 7.36 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.112 . . . . 10.0 109.269 -151.694 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.408 ' HB1' ' O ' ' A' ' 43' ' ' GLU . . . -124.63 -173.27 2.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 10.0 109.311 -151.637 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 51.7 m -84.82 -30.74 24.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 10.0 109.953 176.559 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 173.17 -149.07 10.86 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.487 1.117 . . . . 10.0 110.989 -177.858 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 143.43 -162.41 27.63 Favored Glycine 0 CA--C 1.53 1.015 0 N-CA-C 110.978 -0.849 . . . . 10.0 110.978 162.938 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 55.5 m-70 -141.49 166.96 23.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 0.784 . . . . 10.0 109.609 -164.902 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 43.9 t -103.25 99.5 9.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 10.0 108.294 -171.43 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 6.0 t80 -117.6 134.83 54.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 10.0 111.033 -175.705 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 37' ' ' ALA . . . . . 0.446 ' O ' ' C ' ' A' ' 38' ' ' MET . . . 45.44 62.83 2.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 10.0 109.335 -177.475 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 38' ' ' MET . . . . . 0.446 ' C ' ' O ' ' A' ' 37' ' ' ALA . 19.9 ptt? 31.46 48.65 0.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 10.0 111.01 -176.274 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 49.9 m -151.84 133.81 14.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 10.0 110.018 175.6 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.975 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 48.9 t -71.89 96.35 1.67 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 10.0 108.296 -175.51 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 65.5 t80 -75.85 92.94 3.11 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.13 . . . . 10.0 110.957 173.784 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 42' ' ' CYS . . . . . 0.59 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 98.7 m -86.69 148.63 25.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 10.0 108.313 -172.124 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 43' ' ' GLU . . . . . 0.408 ' O ' ' HB1' ' A' ' 30' ' ' ALA . 96.7 mt-10 -119.25 129.65 55.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 10.0 110.285 -168.566 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 79.35 57.39 3.16 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.588 1.18 . . . . 10.0 111.044 179.787 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 21.5 mt -87.83 155.96 52.8 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.496 0.762 . . . . 10.0 109.288 -174.748 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 152.41 40.55 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.508 1.793 . . . . 10.0 110.966 176.308 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -75.9 -18.71 59.28 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 10.0 110.296 -165.038 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 3.8 p-10 -86.32 -10.08 55.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.101 . . . . 10.0 109.275 -172.936 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -83.8 139.68 32.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 10.0 109.344 -177.185 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 13.8 tmtt? -82.57 128.31 34.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.088 . . . . 10.0 109.316 171.107 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 12.2 m -133.24 158.16 42.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 10.0 109.301 -175.441 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 11.6 t -111.74 149.46 31.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.552 1.158 . . . . 10.0 109.97 164.87 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.1 p-10 -141.32 48.56 1.66 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.532 1.145 . . . . 10.0 109.28 171.081 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 16.3 p -130.31 33.67 4.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 10.0 110.016 -161.267 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 55.38 50.78 14.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.556 1.16 . . . . 10.0 109.338 175.044 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 96.5 m 59.72 70.72 0.62 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 10.0 110.37 167.313 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 8.4 p30 -84.8 -20.02 31.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 10.0 109.308 163.4 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.509 ' O ' ' C ' ' A' ' 59' ' ' CYS . 59.4 mt -87.46 157.49 3.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 10.0 109.329 176.937 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.509 ' C ' ' O ' ' A' ' 58' ' ' ILE . 34.5 m -38.14 -58.76 0.93 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 10.0 108.298 -169.269 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.98 0 O-C-N 124.476 1.11 . . . . 10.0 111.015 -176.966 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 13.6 ptmt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.308 -0.627 . . . . 10.0 109.308 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -145.27 148.16 33.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 10.0 109.31 179.146 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 157.66 -157.67 28.37 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.517 1.136 . . . . 10.0 111.012 -179.778 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 4.4 m-85 -100.89 109.91 59.39 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.47 0.747 . . . . 10.0 111.003 174.605 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 154.99 42.8 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.518 1.799 . . . . 10.0 111.036 -173.616 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 m -127.65 142.65 43.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 10.0 109.269 177.764 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -179.9 -71.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 10.0 109.324 167.864 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.6 p -80.73 -15.62 56.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 10.0 109.998 -149.209 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.473 ' HZ1' ' H ' ' A' ' 14' ' ' SER . 0.0 OUTLIER -123.57 16.49 9.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 10.0 109.309 174.826 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 85.22 -66.18 3.88 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.481 1.113 . . . . 10.0 111.031 -179.091 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 85.1 m -122.14 117.48 26.36 Favored 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 108.309 -0.997 . . . . 10.0 108.309 -176.584 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 24.0 mmtm 75.82 110.45 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 10.0 109.288 152.779 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 9.2 mp -67.63 109.93 3.5 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.505 1.128 . . . . 10.0 109.315 158.686 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.473 ' H ' ' HZ1' ' A' ' 9' ' ' LYS . 68.7 m -112.67 108.79 17.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 10.0 109.974 -168.556 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.7 p -68.24 154.89 40.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 10.0 108.291 174.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 27.8 m -129.53 17.28 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 10.0 109.309 176.332 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -169.47 154.91 5.9 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 10.0 109.296 -178.828 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 66.9 m-80 -62.08 -41.21 97.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.514 1.134 . . . . 10.0 109.275 -162.368 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.3 p30 -81.31 -25.45 36.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.474 1.108 . . . . 10.0 109.266 -172.293 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 52.9 t80 -61.52 -34.48 75.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 10.0 111.007 -158.514 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.403 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 44.8 t -59.45 -44.23 92.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 10.0 108.269 -176.515 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 27.1 t70 -61.17 -50.91 71.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 10.0 109.272 -164.511 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.5 p-10 -68.11 -39.06 82.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 10.0 109.321 179.445 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 62.8 tt0 -58.58 -36.7 74.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 10.0 110.315 -178.437 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 1.05 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 78.0 m -83.13 -51.71 7.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 10.0 108.294 -174.527 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 9.1 ptmm? -72.29 -24.43 61.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.111 . . . . 10.0 109.257 -160.601 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 20.2 ptt? -62.88 -25.39 68.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 10.0 110.996 -171.744 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.43 -57.39 0.09 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 10.0 109.327 -172.381 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 60.0 mmtt -62.07 -51.97 65.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 10.0 109.344 -162.443 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -137.79 -176.82 4.55 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.508 1.13 . . . . 10.0 109.301 -160.741 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 48.2 t -80.47 -36.25 33.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 10.0 110.005 174.426 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -156.43 -164.69 13.69 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.54 1.15 . . . . 10.0 110.949 178.718 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 174.19 163.88 28.29 Favored Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.012 -0.835 . . . . 10.0 111.012 175.796 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 69.1 t60 -143.57 150.07 38.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 0.745 . . . . 10.0 109.572 174.263 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 52.8 t -84.2 87.5 7.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 10.0 108.314 -171.335 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 79.1 t80 -67.1 151.0 48.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 10.0 110.969 162.204 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -58.52 -40.89 84.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 10.0 109.32 -160.353 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -73.96 -40.7 62.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.434 1.084 . . . . 10.0 110.949 -170.733 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.9 m -173.72 169.09 4.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.146 . . . . 10.0 109.995 -175.121 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 1.05 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 20.2 t -67.19 107.51 2.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 10.0 108.282 -173.091 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 74.7 t80 -79.08 97.89 6.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 10.0 111.03 170.171 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 42' ' ' CYS . . . . . 0.526 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 84.5 m -87.4 147.46 25.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 10.0 108.271 -175.958 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 44.9 mt-10 -128.63 123.75 34.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 10.0 110.307 -167.284 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 85.09 44.66 6.21 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.498 1.124 . . . . 10.0 111.022 -176.688 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 22.9 mt -73.64 157.66 87.29 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.533 0.784 . . . . 10.0 109.268 171.178 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 156.63 42.89 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.518 1.799 . . . . 10.0 111.002 167.95 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 46.8 mt-10 -71.33 -20.91 62.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 10.0 110.31 -166.701 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 19.1 p30 -82.68 -9.92 59.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 1.14 . . . . 10.0 109.283 -173.219 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -76.09 149.0 37.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 10.0 109.312 -176.854 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 29.4 tptp -101.44 124.29 46.87 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 10.0 109.324 -179.894 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 2.4 m -129.87 170.33 19.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 10.0 109.284 -179.073 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 15.3 t -114.44 156.36 24.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 10.0 109.993 144.79 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 43.9 p-10 -145.23 33.34 1.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 10.0 109.331 172.277 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 10.9 p -145.43 61.7 1.28 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 10.0 109.985 -172.517 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.64 48.27 16.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 10.0 109.291 178.93 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 57' ' ' ASN . 3.1 m 74.89 -74.24 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 10.0 110.404 168.074 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 57' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 56' ' ' THR . 2.2 p-10 33.7 42.34 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 10.0 109.266 -168.1 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 8.4 mt -144.51 138.41 23.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 10.0 109.334 177.414 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 14.1 m 44.2 59.34 3.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.562 1.164 . . . . 10.0 108.318 -163.341 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.974 0 O-C-N 124.505 1.128 . . . . 10.0 110.997 -178.844 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 29.7 tptt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.316 -0.624 . . . . 10.0 109.316 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -149.23 142.53 25.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 10.0 109.369 -178.538 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 153.65 -141.25 8.15 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.51 1.131 . . . . 10.0 110.997 179.788 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 9.2 m-85 -108.05 102.87 47.92 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.514 0.773 . . . . 10.0 110.999 -178.662 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 149.42 36.75 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.45 1.763 . . . . 10.0 111.016 -167.333 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 1.9 p -143.88 124.69 9.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.446 1.091 . . . . 10.0 109.327 174.074 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -170.3 -73.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.11 . . . . 10.0 109.289 173.222 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.9 p -81.7 -21.36 38.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 10.0 109.984 -175.676 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.6 -12.46 27.42 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 10.0 109.305 -172.328 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 84.81 -67.74 3.63 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.537 1.148 . . . . 10.0 110.972 167.198 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 96.7 m -135.63 54.73 1.9 Allowed 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.268 -1.012 . . . . 10.0 108.268 -177.171 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 70.65 165.26 0.28 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 10.0 109.251 167.912 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 11.1 mp -74.64 -32.31 62.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.584 1.177 . . . . 10.0 109.304 164.452 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.436 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 1.4 m 72.46 -54.7 0.68 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 10.0 110.0 -172.174 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.436 ' SG ' ' O ' ' A' ' 14' ' ' SER . 0.6 OUTLIER 74.12 134.64 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.449 1.093 . . . . 10.0 108.263 160.127 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 6.6 p -135.38 14.97 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 10.0 109.276 177.666 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -165.65 150.0 8.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 10.0 109.337 -173.577 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 36.5 m-80 -74.25 -43.92 55.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 10.0 109.312 -168.756 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 6.4 p30 -64.12 -36.24 83.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 10.0 109.282 -179.698 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 68.1 t80 -64.42 -33.46 75.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 10.0 110.971 -173.61 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.564 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 12.5 t -76.3 -58.61 3.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 10.0 108.31 172.292 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 25.4 t0 -60.43 -42.35 95.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 10.0 109.28 -158.717 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.0 p30 -60.3 -32.58 71.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.118 . . . . 10.0 109.336 -174.498 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 36.2 tt0 -88.75 -27.57 21.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 10.0 110.301 -175.248 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.733 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 97.2 m -62.23 -55.11 31.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.153 . . . . 10.0 108.298 172.665 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -75.2 -15.31 60.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 10.0 109.31 -168.825 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 53.1 ttm -50.59 -48.9 57.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 10.0 110.962 -174.03 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 19.6 pttp -172.14 -44.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.147 . . . . 10.0 109.267 -170.171 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 3.4 mmpt? -53.92 -45.42 71.17 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.54 1.15 . . . . 10.0 109.292 -177.288 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -143.28 -179.13 6.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 10.0 109.299 -163.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 19.4 m -82.3 -30.71 30.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 10.0 110.011 175.948 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 160.21 -173.12 36.79 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.545 1.153 . . . . 10.0 110.997 -175.424 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 154.35 -151.14 22.86 Favored Glycine 0 CA--C 1.531 1.05 0 N-CA-C 110.977 -0.849 . . . . 10.0 110.977 169.822 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 47.1 t-80 -145.42 153.42 41.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.559 0.799 . . . . 10.0 109.569 -154.376 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 35.1 t -90.84 99.09 12.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 10.0 108.319 177.645 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 67.2 t80 -116.45 128.25 55.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 10.0 110.976 -171.335 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 43.97 52.17 6.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 10.0 109.304 172.773 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 9.5 tpt 56.98 39.81 29.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 10.0 110.983 173.354 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 74.9 m -156.68 145.19 19.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 10.0 110.015 165.188 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.733 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 35.4 t -78.41 99.29 6.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 10.0 108.289 -176.908 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 71.6 t80 -78.55 95.96 5.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.107 . . . . 10.0 111.018 176.355 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 42' ' ' CYS . . . . . 0.635 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 83.5 m -96.58 154.12 17.46 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.111 . . . . 10.0 108.264 -179.641 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 44.7 mt-10 -129.89 132.44 46.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.132 . . . . 10.0 110.316 -171.847 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 88.1 57.55 1.89 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.444 1.09 . . . . 10.0 111.02 179.656 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -89.03 158.3 47.22 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.542 0.79 . . . . 10.0 109.331 -178.747 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 156.34 42.77 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.521 1.801 . . . . 10.0 110.955 160.615 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 55.4 mm-40 -64.3 -31.45 72.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 10.0 110.303 -172.274 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 19.8 p30 -73.65 -19.41 60.85 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.541 1.151 . . . . 10.0 109.279 -172.497 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -86.1 93.24 8.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.127 . . . . 10.0 109.301 178.4 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 14.9 tmtt? -60.57 136.56 58.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 10.0 109.306 -177.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 4.5 m -120.89 145.54 27.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 10.0 109.3 177.108 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 4.0 t -82.55 160.9 22.47 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.513 1.133 . . . . 10.0 110.018 157.423 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 36.7 p-10 -147.25 34.71 0.89 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.477 1.111 . . . . 10.0 109.314 -179.455 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 10.9 p -161.45 71.12 0.37 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 10.0 110.009 -178.094 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 54.47 57.65 5.61 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 10.0 109.271 168.35 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.404 ' O ' ' C ' ' A' ' 57' ' ' ASN . 2.1 m 76.82 -69.94 0.14 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 10.0 110.37 169.913 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 57' ' ' ASN . . . . . 0.404 ' C ' ' O ' ' A' ' 56' ' ' THR . 2.9 p-10 33.01 50.12 0.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 1.098 . . . . 10.0 109.3 -167.033 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.465 ' O ' ' C ' ' A' ' 59' ' ' CYS . 0.1 OUTLIER -155.26 162.8 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 10.0 109.34 176.178 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.465 ' C ' ' O ' ' A' ' 58' ' ' ILE . 0.6 OUTLIER -38.61 -54.87 1.5 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.557 1.161 . . . . 10.0 108.313 -177.205 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 O-C-N 124.478 1.111 . . . . 10.0 111.048 176.529 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 32.5 ttmt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.308 -0.627 . . . . 10.0 109.308 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -150.44 126.75 10.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 10.0 109.304 176.131 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 178.98 -158.59 22.88 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.475 1.11 . . . . 10.0 110.988 -168.452 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 83.0 m-85 -120.52 95.73 49.0 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.501 0.765 . . . . 10.0 111.01 -179.1 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 139.09 24.07 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.52 1.8 . . . . 10.0 111.026 -172.519 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 26.9 m -135.35 140.12 45.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 10.0 109.307 154.635 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -165.64 -73.53 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 10.0 109.289 177.074 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 89.1 p -82.47 -30.66 29.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 10.0 110.026 -178.395 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.44 -14.17 59.76 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 10.0 109.291 177.359 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 85.63 -66.38 3.78 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.526 1.141 . . . . 10.0 111.002 171.698 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 80.5 m -134.55 168.04 19.69 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 108.314 -0.995 . . . . 10.0 108.314 173.144 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -74.94 155.43 37.43 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 10.0 109.311 -168.65 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.0 mm? -88.14 -18.51 28.63 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.45 1.094 . . . . 10.0 109.318 -167.388 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 28.6 m 56.15 84.54 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 10.0 110.037 -175.059 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.5 p -63.76 149.58 46.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 10.0 108.317 -179.725 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.4 t -127.56 17.76 3.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.106 . . . . 10.0 109.292 168.347 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -163.49 154.67 16.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 10.0 109.284 -175.649 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 26.5 m120 -77.14 -48.47 17.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 10.0 109.285 -170.523 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 17.1 p-10 -64.2 -34.85 79.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 10.0 109.277 -176.07 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 69.2 t80 -59.49 -41.34 89.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 10.0 110.97 -178.598 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 35.1 t -72.44 -51.16 21.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 10.0 108.297 178.718 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 15.3 t70 -52.62 -58.37 7.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 10.0 109.262 -168.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.0 p30 -63.58 -33.74 76.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.575 1.172 . . . . 10.0 109.353 -172.701 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 18.7 tt0 -72.63 -29.15 63.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 10.0 110.31 -173.88 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.716 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 97.6 m -78.47 -54.07 6.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 10.0 108.293 178.805 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -75.14 -20.87 59.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 10.0 109.313 -158.246 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 23.0 ptt? -63.21 -27.21 69.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 10.0 111.015 -172.123 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.8 tmtp? -159.63 -56.51 0.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 10.0 109.286 -170.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 58.3 mmtt -59.24 -45.77 90.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 10.0 109.296 -165.876 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -140.3 -179.37 5.96 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.491 1.119 . . . . 10.0 109.309 -164.144 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 78.3 p -83.34 -35.88 24.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 10.0 109.992 170.421 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -150.47 -173.57 20.77 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.498 1.124 . . . . 10.0 111.024 -179.426 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 176.65 158.77 20.84 Favored Glycine 0 CA--C 1.53 0.999 0 N-CA-C 110.978 -0.849 . . . . 10.0 110.978 176.096 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 88.4 m-70 -144.55 157.48 44.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 0.78 . . . . 10.0 109.581 176.175 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 49.4 t -87.93 99.19 11.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 10.0 108.375 -174.645 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 38.0 t80 -79.41 158.18 27.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 10.0 110.992 168.827 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -54.81 -37.3 65.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 10.0 109.285 -164.951 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -74.6 -41.54 60.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 1.143 . . . . 10.0 110.976 -174.082 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 m -179.62 174.24 0.98 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 10.0 109.982 -165.248 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.716 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 44.2 t -68.22 115.87 8.18 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.542 1.151 . . . . 10.0 108.274 -178.316 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 27.2 t80 -96.59 99.93 11.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 10.0 111.016 174.583 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 79.6 m -83.36 148.23 27.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 10.0 108.305 -178.097 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.9 mt-10 -136.27 137.22 40.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 10.0 110.297 -166.253 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 70.43 68.71 1.56 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.447 1.092 . . . . 10.0 111.002 -170.838 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 16.7 mt -98.48 156.29 35.87 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.504 0.767 . . . . 10.0 109.28 -178.552 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 154.31 42.28 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.479 1.778 . . . . 10.0 111.006 162.506 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -80.04 -14.94 58.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 10.0 110.306 -164.394 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 28.3 p-10 -71.83 -25.61 62.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 10.0 109.321 -175.119 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -82.96 121.42 26.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.556 1.16 . . . . 10.0 109.316 -178.599 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -76.53 149.42 36.69 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 10.0 109.256 174.693 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 12.1 m -135.46 147.57 28.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 10.0 109.316 -169.397 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 4.9 t -82.78 153.72 25.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.564 1.165 . . . . 10.0 110.011 159.027 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.8 p-10 -152.85 38.35 0.52 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 10.0 109.331 174.573 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.5 p -153.01 62.83 0.78 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 1.106 . . . . 10.0 109.98 -174.727 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.47 55.34 6.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 10.0 109.331 173.051 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 3.8 m 78.54 -69.08 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 10.0 110.382 166.882 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 3.9 p-10 36.25 42.17 0.17 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 10.0 109.3 -169.094 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.47 ' O ' ' C ' ' A' ' 59' ' ' CYS . 3.2 mt -145.02 154.95 13.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 10.0 109.288 -172.273 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.47 ' C ' ' O ' ' A' ' 58' ' ' ILE . 2.1 m -39.78 -57.2 1.6 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 10.0 108.327 -169.471 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.972 0 O-C-N 124.529 1.143 . . . . 10.0 111.026 177.721 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 40.7 tptt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 -146.95 144.45 29.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 10.0 109.304 -176.796 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 151.25 -152.5 24.29 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.545 1.153 . . . . 10.0 110.994 -179.241 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 8.2 m-85 -100.93 115.89 64.73 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.48 0.753 . . . . 10.0 110.991 178.886 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 139.91 24.84 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.497 1.788 . . . . 10.0 111.034 -178.759 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 1.5 m -145.62 97.44 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 10.0 109.296 -170.663 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -159.62 -71.14 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 10.0 109.336 179.082 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 68.2 p -75.76 -30.27 59.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.125 . . . . 10.0 109.977 -177.755 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.13 -21.82 19.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.125 . . . . 10.0 109.326 -175.834 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 76.89 -75.65 1.68 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.53 1.144 . . . . 10.0 111.002 177.72 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 11.6 m -112.52 57.5 0.65 Allowed 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.337 -0.986 . . . . 10.0 108.337 -171.665 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.1 mptt 59.54 -174.71 0.1 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 10.0 109.316 174.747 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -141.89 149.81 40.72 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.508 1.13 . . . . 10.0 109.292 161.175 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 77.5 p -88.08 102.7 15.03 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.507 1.129 . . . . 10.0 110.013 -172.248 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.0 p -64.8 141.06 58.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 10.0 108.29 178.262 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 48.9 t -97.69 -19.14 6.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 10.0 109.323 -179.944 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -170.32 163.39 8.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 10.0 109.277 -166.868 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 70.7 m-20 -60.85 -46.75 89.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 10.0 109.297 -174.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 10.7 p-10 -65.15 -35.85 82.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 10.0 109.287 -177.29 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 30.9 t80 -65.27 -35.23 80.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 10.0 111.047 -174.846 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 26.1 t -73.02 -55.82 5.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 10.0 108.334 173.22 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 37.4 t0 -60.48 -46.99 88.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.163 . . . . 10.0 109.301 -161.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -63.31 -30.72 71.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 10.0 109.241 -175.737 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 51.6 tt0 -80.31 -35.49 35.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 10.0 110.332 -175.93 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 1.031 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 84.9 m -69.53 -49.36 55.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 10.0 108.309 179.848 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.9 ptpt -71.61 -17.01 62.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 10.0 109.327 -170.059 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 27.1 ttm -50.19 -41.39 49.46 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 10.0 110.974 179.239 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.6 tmmt? -165.1 -52.72 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 10.0 109.317 -164.953 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 3.9 mmpt? -57.68 -44.13 85.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 10.0 109.276 -168.641 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.412 ' HB2' ' HG ' ' A' ' 45' ' ' LEU . . . -143.39 -179.16 6.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 10.0 109.3 -160.847 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 49.6 m -84.44 -34.77 23.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 10.0 109.996 170.201 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -154.8 -170.31 20.38 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.493 1.121 . . . . 10.0 111.025 178.869 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -175.03 168.1 40.53 Favored Glycine 0 CA--C 1.53 0.969 0 N-CA-C 111.003 -0.839 . . . . 10.0 111.003 174.082 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 61.9 t-80 -142.77 157.69 44.38 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.476 0.75 . . . . 10.0 109.571 172.712 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 49.5 t -88.49 105.24 17.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 10.0 108.276 -173.76 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 56.0 t80 -90.67 156.57 18.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 10.0 111.03 166.308 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -55.36 -37.88 68.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 10.0 109.311 -163.372 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 84.6 mmm -79.08 -43.03 24.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 10.0 111.037 -172.141 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 46.8 m -166.07 166.27 17.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 10.0 109.985 -166.62 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 1.031 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 38.8 t -64.27 111.22 2.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 10.0 108.259 175.121 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 87.8 t80 -87.35 98.09 11.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 10.0 111.057 174.062 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 91.6 m -87.17 153.2 21.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 10.0 108.308 -172.013 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.7 mt-10 -137.26 125.94 23.83 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 10.0 110.281 -163.926 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 78.42 67.12 1.65 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.446 1.091 . . . . 10.0 111.012 179.047 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.412 ' HG ' ' HB2' ' A' ' 30' ' ' ALA . 5.5 mp -97.57 160.52 28.5 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.511 0.771 . . . . 10.0 109.348 177.199 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 153.48 42.21 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.493 1.786 . . . . 10.0 110.999 157.836 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -70.23 -19.24 63.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 10.0 110.29 -164.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.4 p-10 -70.04 -26.7 64.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.101 . . . . 10.0 109.308 -176.564 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -85.67 99.12 11.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 10.0 109.302 179.254 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 15.0 tmtt? -67.52 137.11 55.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 10.0 109.302 -177.694 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 6.2 m -127.84 150.27 33.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 10.0 109.267 175.908 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 26.9 t -90.94 147.03 23.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.154 . . . . 10.0 110.019 165.189 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 25.7 p-10 -128.97 31.97 4.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 10.0 109.301 163.011 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.3 p -122.55 47.7 1.89 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 10.0 109.986 -163.922 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 57.38 44.2 22.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 10.0 109.254 164.926 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 62.1 m 55.72 68.38 0.87 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 10.0 110.395 171.062 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 8.6 p30 -85.83 -22.74 27.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 10.0 109.286 179.577 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 48.9 mt -88.92 152.84 3.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.115 . . . . 10.0 109.273 167.683 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 4.3 p -55.76 -30.07 60.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.121 . . . . 10.0 108.291 -146.949 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 O-C-N 124.525 1.141 . . . . 10.0 111.039 178.423 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 46.0 tttp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.313 -0.625 . . . . 10.0 109.313 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 18.4 m-20 -152.35 154.23 35.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 10.0 109.247 -169.183 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 133.95 -133.3 6.82 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.555 1.159 . . . . 10.0 110.996 172.076 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 72.8 m-85 -112.75 104.83 56.04 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.519 0.776 . . . . 10.0 111.0 -170.589 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 144.96 31.08 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.493 1.786 . . . . 10.0 110.983 -169.213 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -142.49 134.97 26.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 10.0 109.296 174.86 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -169.1 -68.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.149 . . . . 10.0 109.316 164.227 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.0 p -74.41 -34.99 63.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 10.0 110.017 -179.682 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -85.4 -18.64 33.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 10.0 109.248 -177.096 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 86.05 -65.48 3.87 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.497 1.123 . . . . 10.0 110.979 170.641 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 8.6 m -125.0 169.97 11.59 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.299 -1.0 . . . . 10.0 108.299 -173.206 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.446 ' HD2' HG23 ' A' ' 56' ' ' THR . 0.0 OUTLIER -52.21 139.38 23.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 10.0 109.273 -177.079 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.9 pp -104.74 129.09 53.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 10.0 109.289 -177.096 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 80.2 p -84.28 86.39 7.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 10.0 110.023 -173.689 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.6 p -65.35 146.76 54.51 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.514 1.134 . . . . 10.0 108.307 173.17 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.4 t -126.59 15.88 3.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 10.0 109.307 176.592 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -166.1 151.04 8.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 10.0 109.288 -176.617 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 23.4 m120 -71.25 -45.53 63.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 10.0 109.272 -171.737 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.1 p30 -64.37 -29.77 70.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 10.0 109.297 -177.808 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 71.8 t80 -78.68 -13.37 59.85 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.55 1.156 . . . . 10.0 110.977 -173.709 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 17.8 t -90.34 -53.44 4.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 10.0 108.293 168.152 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 39.2 t0 -62.3 -35.71 79.88 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.128 . . . . 10.0 109.298 -164.812 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 27.0 p-10 -64.25 -35.99 82.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 10.0 109.321 -177.888 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 51.8 tt0 -77.38 -34.94 54.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 10.0 110.309 -178.349 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 73.5 m -63.29 -55.75 22.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.107 . . . . 10.0 108.285 178.294 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -73.5 -16.46 61.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 10.0 109.342 -168.161 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 11.9 ttm -48.06 -49.53 31.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 10.0 111.014 178.157 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -171.74 -47.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 10.0 109.305 -160.132 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 12.1 mmpt? -54.11 -46.87 72.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.529 1.143 . . . . 10.0 109.287 -174.009 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.458 ' HB2' ' HG ' ' A' ' 45' ' ' LEU . . . -147.86 -179.4 6.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 10.0 109.29 -163.421 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 20.6 m -74.76 -34.51 62.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.436 1.085 . . . . 10.0 109.997 171.059 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 174.62 -171.98 45.03 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.45 1.094 . . . . 10.0 110.973 179.154 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 169.7 -162.68 36.16 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 111.044 -0.822 . . . . 10.0 111.044 174.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -153.71 162.58 41.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 0.788 . . . . 10.0 109.621 -172.117 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 53.9 t -85.69 101.0 12.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 10.0 108.282 -173.623 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 47.2 t80 -75.73 156.97 34.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.155 . . . . 10.0 110.98 166.313 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -54.87 -39.26 68.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.568 1.167 . . . . 10.0 109.326 -161.174 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 38.4 mtm -78.95 -38.48 37.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 10.0 110.97 -171.648 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.6 m -175.86 170.78 2.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 10.0 109.99 -166.31 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 25.3 t -69.05 117.36 10.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 10.0 108.293 -175.952 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 74.7 t80 -96.96 120.13 36.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 10.0 110.995 171.844 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 77.8 m -109.39 153.8 23.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 10.0 108.279 179.229 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 11.1 tt0 -137.45 134.11 35.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 10.0 110.273 -173.619 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 85.05 67.76 1.4 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.481 1.113 . . . . 10.0 111.028 179.508 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.458 ' HG ' ' HB2' ' A' ' 30' ' ' ALA . 5.0 mp -105.47 157.12 35.19 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.459 0.741 . . . . 10.0 109.314 179.132 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 158.74 42.17 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.496 1.787 . . . . 10.0 111.017 161.729 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -76.53 -13.38 60.09 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 10.0 110.334 -163.604 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 26.5 p-10 -74.76 -23.7 58.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 10.0 109.286 -176.936 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.91 129.14 34.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 10.0 109.282 -176.147 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -85.93 129.99 34.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 10.0 109.309 -178.135 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.5 m -128.61 162.41 35.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 10.0 109.327 -179.778 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 13.3 t -94.82 149.05 21.66 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 10.0 109.981 152.179 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 32.9 p-10 -140.46 31.74 1.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 10.0 109.363 169.637 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.6 p -149.77 55.84 0.96 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.557 1.161 . . . . 10.0 110.024 -174.491 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 57.96 58.22 3.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 10.0 109.304 174.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.446 HG23 ' HD2' ' A' ' 12' ' ' LYS . 9.4 m 77.57 -72.61 0.09 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 10.0 110.406 161.954 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 57' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 56' ' ' THR . 4.0 p-10 37.21 37.6 0.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.568 1.168 . . . . 10.0 109.293 -175.577 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 6.5 mt -149.49 130.21 4.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.423 1.077 . . . . 10.0 109.321 178.182 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 55.7 m 41.83 48.04 3.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 10.0 108.302 -161.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.017 0 O-C-N 124.494 1.121 . . . . 10.0 111.012 -171.334 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.316 -0.624 . . . . 10.0 109.316 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.7 m-20 -144.62 154.59 42.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 10.0 109.271 -175.2 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 147.08 -159.75 28.09 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.474 1.109 . . . . 10.0 111.02 176.362 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 4.7 m-85 -95.62 119.08 65.71 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.527 0.781 . . . . 10.0 110.982 176.849 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 133.14 16.27 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.5 1.789 . . . . 10.0 110.975 -176.313 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 1.5 m -139.48 85.2 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.544 1.153 . . . . 10.0 109.31 -174.227 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -159.52 -68.05 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 10.0 109.328 -178.608 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 93.6 p -66.46 -40.4 89.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 10.0 109.958 -173.927 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.78 -21.88 20.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 10.0 109.341 178.637 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 94.04 -69.06 1.39 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.52 1.137 . . . . 10.0 110.977 -177.12 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 56.4 m -133.15 81.49 1.94 Allowed 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.293 -1.003 . . . . 10.0 108.293 -170.341 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 27.3 mmtm 75.78 166.07 0.27 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.117 . . . . 10.0 109.336 150.918 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -146.15 146.98 31.05 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 10.0 109.285 157.717 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 43.4 t -86.69 -18.99 29.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 10.0 109.959 -171.35 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER 70.27 140.72 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.12 . . . . 10.0 108.31 -169.773 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.7 p -96.82 -12.16 8.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 10.0 109.321 -178.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -160.77 157.9 27.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 10.0 109.25 -177.289 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 66.7 m-80 -58.32 -39.25 78.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 10.0 109.283 -169.781 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.5 p-10 -75.15 -29.91 60.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 10.0 109.302 -174.879 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 63.1 t80 -57.33 -36.82 71.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 10.0 110.988 -160.906 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 34.2 t -56.93 -46.21 82.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 10.0 108.277 -176.515 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 45.8 t0 -62.87 -49.53 74.47 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 10.0 109.285 -164.345 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.8 p-10 -69.7 -36.07 75.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 10.0 109.3 -178.892 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 23.0 tm0? -64.45 -32.14 73.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.114 . . . . 10.0 110.304 -179.256 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.651 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 77.8 m -77.67 -53.4 7.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 10.0 108.294 -179.781 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -73.64 -21.97 60.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 10.0 109.335 -159.332 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 21.0 ptt? -62.84 -24.6 67.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.098 . . . . 10.0 111.03 -175.046 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 28.6 tptp -149.25 -61.67 0.22 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 10.0 109.282 -172.486 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.3 mmtp -67.6 -49.25 64.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 10.0 109.316 -161.475 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -134.25 -175.75 3.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 10.0 109.295 -153.863 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 46.4 t -87.9 -35.19 17.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 10.0 110.02 169.685 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -155.4 -169.63 20.04 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.494 1.121 . . . . 10.0 110.975 178.274 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -177.07 168.79 40.85 Favored Glycine 0 CA--C 1.53 1.029 0 N-CA-C 110.974 -0.85 . . . . 10.0 110.974 172.884 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 33.2 p80 -146.66 150.68 35.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 0.759 . . . . 10.0 109.605 171.314 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 46.6 t -82.57 88.8 6.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.098 . . . . 10.0 108.297 -176.02 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 52.3 t80 -74.13 155.98 37.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 10.0 111.003 169.128 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -57.63 -37.27 73.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 10.0 109.337 -162.445 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 73.7 mmm -76.93 -38.12 54.01 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 10.0 111.043 -172.616 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.5 m -175.88 165.07 2.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 1.155 . . . . 10.0 110.015 -172.723 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.651 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 13.4 t -61.37 107.47 0.78 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 10.0 108.305 176.801 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 58.3 t80 -85.83 104.99 16.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 10.0 111.016 174.4 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 91.1 m -89.6 154.14 20.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 10.0 108.286 -177.463 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 7.8 tt0 -135.69 121.59 19.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 10.0 110.329 -164.795 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 80.24 65.94 1.7 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.504 1.127 . . . . 10.0 111.003 177.0 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.6 mp -96.35 157.1 36.08 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.453 0.737 . . . . 10.0 109.307 176.345 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 158.19 42.27 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.51 1.795 . . . . 10.0 111.018 159.732 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 48.7 mt-10 -82.48 -2.63 53.95 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 10.0 110.287 -163.01 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.0 p-10 -74.06 -26.45 60.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 10.0 109.292 175.182 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -85.96 134.27 33.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 10.0 109.282 -178.384 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 10.4 tmtt? -97.95 129.39 44.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 10.0 109.264 -175.541 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 2.8 m -124.64 162.81 25.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.551 1.157 . . . . 10.0 109.283 -176.783 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 13.3 t -112.86 155.79 24.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 10.0 109.982 159.66 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 30.3 p-10 -131.17 28.82 4.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.1 . . . . 10.0 109.318 165.714 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.6 p -122.11 46.88 2.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.1 . . . . 10.0 110.007 -164.844 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 55.89 49.66 15.52 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 10.0 109.275 163.072 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 42.8 m 56.08 59.26 3.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 10.0 110.374 172.12 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -82.07 -17.94 44.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.13 . . . . 10.0 109.363 166.135 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 33.1 mt -111.2 152.86 13.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 10.0 109.272 165.373 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 5.7 m -39.95 -50.43 2.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.471 1.107 . . . . 10.0 108.279 -51.649 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.051 0 O-C-N 124.476 1.11 . . . . 10.0 110.954 -177.317 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 13.3 tptp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -145.7 149.59 34.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 10.0 109.324 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 151.82 -161.53 29.32 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.507 1.129 . . . . 10.0 111.007 175.132 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.413 ' HA ' ' HD3' ' A' ' 5' ' ' PRO . 68.4 m-85 -97.99 113.99 64.5 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.513 0.772 . . . . 10.0 110.948 178.822 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' PRO . . . . . 0.413 ' HD3' ' HA ' ' A' ' 4' ' ' TYR . 18.4 Cg_endo -75.01 151.52 39.59 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.507 1.793 . . . . 10.0 110.993 -170.506 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -151.95 129.75 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 10.0 109.274 178.247 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -168.77 -82.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.559 1.162 . . . . 10.0 109.298 178.019 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 93.6 p -85.08 -43.72 13.65 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 10.0 110.005 -160.642 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.7 -11.76 26.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 10.0 109.32 179.796 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 85.21 -77.91 2.05 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.474 1.109 . . . . 10.0 110.986 172.943 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 97.8 m -97.81 76.14 2.44 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 108.291 -1.003 . . . . 10.0 108.291 -163.814 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.2 mmtm 72.95 169.11 0.32 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 10.0 109.304 159.467 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 13.8 mt -97.87 -0.78 44.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 10.0 109.291 176.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.401 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 2.4 t 83.26 -58.7 0.15 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 10.0 110.027 164.362 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 14' ' ' SER . 27.4 p 40.07 85.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 10.0 108.298 -173.309 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 81.5 t -74.08 -16.6 16.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 10.0 109.305 -179.368 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -127.03 154.82 44.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 10.0 109.256 173.935 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 25.6 m120 -65.73 -37.17 85.65 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.53 1.144 . . . . 10.0 109.328 -160.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.5 p30 -78.9 -21.81 46.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 10.0 109.258 -173.147 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 31.0 t80 -68.85 -21.88 64.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 10.0 111.031 -158.741 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.519 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 16.5 t -58.52 -50.92 72.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 10.0 108.296 -179.822 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 35.2 t70 -62.01 -48.91 78.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 10.0 109.279 -159.957 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.8 p-10 -66.55 -34.08 77.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 10.0 109.334 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 14.5 tt0 -74.72 -25.24 58.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.525 1.141 . . . . 10.0 110.3 -175.285 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 1.204 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 99.2 m -80.85 -49.11 11.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 10.0 108.301 179.178 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -75.97 -10.33 59.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 10.0 109.286 -171.342 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 20.5 ttm -47.53 -43.43 24.9 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.145 . . . . 10.0 110.972 169.287 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.2 tmtp? -159.13 -56.26 0.06 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.126 . . . . 10.0 109.325 -161.506 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 22.1 mmtp -64.08 -50.25 69.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 10.0 109.289 -164.564 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -139.28 -170.97 3.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 10.0 109.326 -154.027 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 26.6 p -91.17 -33.81 15.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 10.0 110.011 172.102 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -159.12 -162.46 12.03 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.538 1.149 . . . . 10.0 110.989 178.516 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 175.38 173.71 41.36 Favored Glycine 0 CA--C 1.53 0.983 0 N-CA-C 111.003 -0.839 . . . . 10.0 111.003 171.925 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 41.7 t-80 -142.1 153.25 44.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.453 0.737 . . . . 10.0 109.599 169.052 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 25.1 t -86.71 97.12 10.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.456 1.097 . . . . 10.0 108.28 -176.828 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 23.9 t80 -106.14 133.0 51.54 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.521 1.138 . . . . 10.0 111.037 -176.635 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 42.94 49.33 5.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 10.0 109.303 -177.053 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 1.1 tmm? 54.94 41.51 31.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 10.0 111.006 175.044 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 3.7 m -157.65 148.56 21.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.552 1.157 . . . . 10.0 109.998 169.508 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 1.204 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 48.0 t -82.07 99.71 9.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 10.0 108.293 -166.156 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 86.1 t80 -76.91 96.3 4.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.163 . . . . 10.0 110.983 169.063 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 42' ' ' CYS . . . . . 0.671 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 93.3 m -88.66 151.54 22.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 10.0 108.312 -172.683 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 46.0 mt-10 -134.25 121.75 21.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.13 . . . . 10.0 110.289 -164.57 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 89.37 56.87 1.84 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.508 1.13 . . . . 10.0 111.037 176.158 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.4 mp -92.09 160.98 34.44 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.422 0.719 . . . . 10.0 109.367 177.181 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 152.69 40.9 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.533 1.807 . . . . 10.0 110.975 159.275 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 9.9 pt-20 -73.25 -15.77 61.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 10.0 110.286 -162.112 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 4.9 p-10 -71.65 -20.98 61.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 10.0 109.327 -176.516 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -80.77 125.51 30.16 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 10.0 109.311 -177.312 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -78.36 120.51 23.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.436 1.085 . . . . 10.0 109.344 179.068 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.0 m -124.82 147.02 29.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.133 . . . . 10.0 109.276 174.832 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 11.7 t -85.76 144.79 27.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 10.0 110.0 164.774 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 23.2 p-10 -116.06 28.0 8.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 10.0 109.292 166.322 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.9 p -126.77 40.84 3.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 10.0 110.006 -169.902 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 58.26 49.96 10.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 10.0 109.283 162.0 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 96.4 m 55.37 70.23 0.65 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 10.0 110.402 170.955 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 10.5 p30 -83.98 -19.3 34.8 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.524 1.14 . . . . 10.0 109.29 171.8 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 2.7 mp -77.84 135.09 26.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 10.0 109.305 176.695 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 30.4 m 44.72 47.32 8.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 10.0 108.301 -159.651 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.03 0 O-C-N 124.493 1.121 . . . . 10.0 111.027 171.723 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 37.9 tptt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.316 -0.624 . . . . 10.0 109.316 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -143.83 148.04 34.95 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 10.0 109.327 -179.636 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 150.34 -148.14 19.03 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.535 1.147 . . . . 10.0 111.041 178.549 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 32.5 m-85 -109.45 110.59 59.92 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.503 0.766 . . . . 10.0 110.994 -172.975 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 160.44 40.06 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.515 1.797 . . . . 10.0 110.995 -173.903 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -141.35 124.88 16.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 10.0 109.297 177.948 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -171.56 -77.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.135 . . . . 10.0 109.292 -173.001 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 5.7 p -75.2 -42.74 54.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 10.0 109.996 -153.472 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.13 9.0 11.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 10.0 109.321 178.338 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 83.58 -74.33 2.54 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.504 1.128 . . . . 10.0 111.03 178.755 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 96.2 m -89.43 71.72 8.03 Favored 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 108.257 -1.016 . . . . 10.0 108.257 -169.304 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 48.3 mmtt 71.42 168.06 0.31 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 10.0 109.259 162.867 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 18.5 mt -90.81 -7.41 52.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 10.0 109.328 174.778 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 4.6 t 78.78 -69.14 0.13 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 10.0 110.028 167.537 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 66.57 134.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 10.0 108.264 -165.584 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 28.6 m -131.57 16.02 1.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 10.0 109.284 172.436 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -168.43 157.89 9.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 10.0 109.297 -177.441 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 18.5 m120 -58.36 -41.94 85.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 10.0 109.333 -161.778 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.2 p30 -82.56 -24.26 34.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 10.0 109.29 -171.354 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 20.1 t80 -60.5 -36.3 78.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 10.0 111.02 -157.173 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.552 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 50.1 t -64.56 -51.22 63.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 10.0 108.343 179.714 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 47.7 t0 -63.95 -46.63 83.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 10.0 109.35 -158.788 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 4.3 p-10 -67.63 -29.36 68.66 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 10.0 109.34 -175.9 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 45.3 tt0 -81.23 -31.67 33.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 10.0 110.316 -177.093 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.836 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 74.5 m -74.53 -48.54 26.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 10.0 108.289 179.609 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 7.7 ptmm? -78.26 -7.87 57.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 10.0 109.305 -170.331 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 31.1 ttm -46.53 -43.32 16.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 10.0 110.982 175.675 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 21.6 pttp -171.07 -45.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.148 . . . . 10.0 109.318 -171.634 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 19.5 mmmt -54.69 -49.57 70.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 10.0 109.294 -174.13 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -129.79 177.17 7.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 10.0 109.317 -159.3 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 17.0 m -87.15 -32.87 19.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 10.0 109.993 170.255 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -155.99 -170.22 21.06 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.508 1.13 . . . . 10.0 110.96 177.361 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -173.79 168.66 41.58 Favored Glycine 0 CA--C 1.53 1.013 0 N-CA-C 111.012 -0.835 . . . . 10.0 111.012 171.946 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 49.1 t60 -141.65 144.89 34.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 0.751 . . . . 10.0 109.604 175.946 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 40.8 t -82.84 84.17 7.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 10.0 108.284 -179.674 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 53.7 t80 -75.59 150.78 37.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 10.0 110.993 169.731 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -59.15 -33.09 70.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 10.0 109.29 -162.547 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 10.1 ttt -81.87 -35.27 29.47 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 10.0 111.03 -170.57 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 m -176.09 168.05 2.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.118 . . . . 10.0 110.0 -174.489 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.836 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 24.7 t -66.48 106.5 1.77 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 10.0 108.32 178.478 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 79.8 t80 -86.7 96.11 10.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 10.0 111.022 175.31 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' CYS . . . . . 0.434 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 95.1 m -85.09 150.68 24.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 10.0 108.307 -176.022 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 41.2 mt-10 -134.52 129.85 35.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 10.0 110.345 -164.48 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 75.04 64.17 2.38 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.499 1.124 . . . . 10.0 110.994 174.349 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.1 mp -95.79 161.26 28.11 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.519 0.776 . . . . 10.0 109.309 178.191 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.08 153.82 41.68 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.548 1.815 . . . . 10.0 110.987 158.888 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 -70.59 -18.58 62.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 10.0 110.286 -163.24 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.1 p-10 -70.66 -26.96 63.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 10.0 109.292 -177.136 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -85.52 97.08 9.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 10.0 109.286 -179.72 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 15.0 tmtt? -64.04 133.51 53.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 10.0 109.329 -179.799 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 7.2 m -130.17 149.5 33.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 10.0 109.277 171.848 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 42.7 t -81.22 140.19 35.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 10.0 110.005 171.266 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 24.5 p-10 -121.26 34.5 5.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 10.0 109.342 171.657 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 33.1 p -126.03 39.7 3.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 10.0 109.994 -169.646 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 55.37 51.58 12.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.099 . . . . 10.0 109.316 172.273 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 81.7 m 54.08 66.68 1.17 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.415 1.072 . . . . 10.0 110.413 174.709 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 21.0 p-10 -68.47 -34.05 75.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.141 . . . . 10.0 109.318 174.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 13.6 mt -81.54 129.59 37.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.097 . . . . 10.0 109.288 177.589 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 62.7 m 44.51 57.02 4.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 10.0 108.3 -160.554 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.977 0 O-C-N 124.558 1.161 . . . . 10.0 111.008 171.963 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 59.3 pttt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.313 -0.625 . . . . 10.0 109.313 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 30.7 m-20 -117.89 154.12 32.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 10.0 109.31 -175.324 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 157.45 -159.11 29.53 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.52 1.137 . . . . 10.0 110.987 175.886 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 28.5 m-85 -104.3 111.48 65.19 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.496 0.762 . . . . 10.0 111.009 178.276 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 137.67 21.92 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.493 1.786 . . . . 10.0 110.991 -173.864 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 20.8 m -132.84 134.36 58.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 10.0 109.346 178.661 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -172.81 -76.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 10.0 109.299 176.746 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 65.7 p -82.05 -32.81 30.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 10.0 110.04 -172.887 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.8 ptpt -76.61 -24.16 53.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.128 . . . . 10.0 109.282 -177.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 87.95 -74.72 2.15 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.442 1.088 . . . . 10.0 111.009 -175.049 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 53.8 m -125.52 89.23 3.0 Favored 'General case' 0 C--N 1.324 -0.525 0 N-CA-C 108.337 -0.986 . . . . 10.0 108.337 -170.286 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 9.5 mptt 71.83 174.32 0.3 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 10.0 109.321 158.345 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 23.4 tp -140.99 96.14 2.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 10.0 109.304 -164.438 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 73.7 m -70.7 99.97 1.79 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 10.0 110.005 -170.276 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 29.9 p -74.84 144.94 43.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 10.0 108.282 174.587 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 34.4 m -111.56 -7.89 11.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 10.0 109.318 173.107 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -170.77 161.61 7.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.145 . . . . 10.0 109.31 -173.013 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 58.8 m-80 -74.78 -40.17 61.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 10.0 109.248 -174.502 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.0 p-10 -65.8 -36.82 84.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 10.0 109.265 178.594 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 51.3 t80 -66.0 -38.52 88.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.135 . . . . 10.0 110.968 -179.939 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 13.1 t -66.99 -54.87 17.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.091 . . . . 10.0 108.33 175.246 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 28.9 t70 -62.12 -48.54 79.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 10.0 109.263 -161.092 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.5 p30 -65.43 -30.73 71.56 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.519 1.137 . . . . 10.0 109.27 -175.363 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 14.2 tt0 -80.73 -31.84 35.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 10.0 110.326 -175.384 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 1.183 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 87.6 m -70.55 -48.99 52.7 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 10.0 108.284 178.632 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.8 ptpt -73.96 -12.79 60.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 10.0 109.293 -170.932 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 36.3 ttp -51.51 -35.49 40.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.558 1.161 . . . . 10.0 111.026 -178.6 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 16.2 pttp -169.1 -47.65 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.463 1.102 . . . . 10.0 109.282 -175.526 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.3 mmtp -54.96 -48.65 72.95 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.145 . . . . 10.0 109.33 -170.624 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -138.75 -171.76 3.15 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 10.0 109.293 -159.485 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 12.4 p -94.07 -29.24 15.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 10.0 110.034 171.16 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -162.27 -169.99 26.42 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.575 1.172 . . . . 10.0 111.018 -178.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -177.36 166.9 37.7 Favored Glycine 0 CA--C 1.53 0.979 0 N-CA-C 110.985 -0.846 . . . . 10.0 110.985 170.877 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 88.6 m-70 -139.01 163.47 32.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 0.746 . . . . 10.0 109.566 170.789 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 43.9 t -92.2 109.51 20.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 10.0 108.266 -170.562 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 4.9 t80 -101.52 159.92 14.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 10.0 111.008 169.595 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -57.49 -31.64 66.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.123 . . . . 10.0 109.281 -171.094 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 62.9 mtt -73.39 -43.9 59.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 10.0 111.01 -177.242 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 178.98 175.48 0.63 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 10.0 110.013 -172.278 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 1.183 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 35.1 t -60.03 105.78 0.43 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 10.0 108.28 168.767 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 85.8 t80 -79.42 98.09 6.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 10.0 110.988 172.08 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 42' ' ' CYS . . . . . 0.476 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 99.7 m -87.88 152.67 21.91 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.44 1.087 . . . . 10.0 108.317 -172.387 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.0 mt-10 -136.1 122.86 21.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.436 1.085 . . . . 10.0 110.3 -161.873 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 85.1 57.86 2.19 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.465 1.103 . . . . 10.0 110.99 177.849 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.3 mp -93.36 157.53 38.56 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.492 0.76 . . . . 10.0 109.299 174.405 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 156.51 42.88 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.493 1.786 . . . . 10.0 110.959 164.852 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 -69.67 -19.29 63.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 10.0 110.32 -162.812 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 4.8 p-10 -75.48 -21.25 58.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 10.0 109.259 -173.349 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.15 123.3 28.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 10.0 109.256 -174.502 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 29.6 tptp -77.2 122.15 24.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 10.0 109.288 -175.758 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 4.9 m -123.81 162.95 24.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 10.0 109.286 176.269 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 10.0 t -97.32 139.86 32.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 10.0 109.971 155.813 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.1 p-10 -144.52 40.08 1.3 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 10.0 109.303 174.276 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 28.9 p -149.81 44.66 0.92 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 10.0 110.029 -178.321 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.58 55.38 6.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 10.0 109.288 174.727 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 99.6 m 61.44 86.25 0.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 10.0 110.382 169.637 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 9.5 p30 -104.93 18.56 22.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 10.0 109.321 171.819 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -130.11 -169.91 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 10.0 109.26 177.384 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 1.9 p -56.02 -40.74 73.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 10.0 108.289 -165.474 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.979 0 O-C-N 124.489 1.118 . . . . 10.0 110.962 177.843 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 74.9 tttt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.318 -0.623 . . . . 10.0 109.318 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 32.5 m-20 -121.79 154.26 37.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.112 . . . . 10.0 109.318 -176.461 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 152.39 -151.88 23.67 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.482 1.114 . . . . 10.0 111.01 177.524 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 25.5 m-85 -108.27 106.36 58.47 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.473 0.749 . . . . 10.0 110.993 177.039 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 131.15 13.93 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.506 1.793 . . . . 10.0 110.969 -172.322 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 14.6 p -154.79 125.29 0.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 10.0 109.279 -175.452 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -172.18 -68.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 10.0 109.312 175.772 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 68.2 p -81.84 -37.02 27.65 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 10.0 109.969 -177.685 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.8 ptpt -80.07 -17.22 53.25 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 10.0 109.334 -174.456 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 92.94 -56.95 2.53 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.539 1.15 . . . . 10.0 111.027 165.14 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 52.1 m -129.03 167.04 18.07 Favored 'General case' 0 C--N 1.325 -0.459 0 N-CA-C 108.228 -1.027 . . . . 10.0 108.228 -176.005 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 40.5 mmtm -65.51 153.97 39.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 10.0 109.309 -167.159 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 47.4 mt -85.27 109.38 18.32 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.446 1.091 . . . . 10.0 109.274 172.849 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 78.6 p -83.33 94.35 7.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 10.0 110.016 -177.425 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 19.0 p -61.96 130.75 47.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 10.0 108.302 176.292 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 3.3 p -98.43 -7.65 9.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 10.0 109.304 -171.713 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -156.84 162.73 39.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 10.0 109.309 -176.592 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 65.8 m-80 -60.81 -41.7 96.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 10.0 109.27 -166.82 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.6 p-10 -76.96 -26.98 54.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 10.0 109.276 -173.417 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 41.0 t80 -60.19 -35.77 76.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 10.0 110.994 -156.543 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 40.5 t -61.26 -42.71 99.09 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 10.0 108.29 -176.041 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -61.23 -52.74 63.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 10.0 109.299 -167.077 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.0 p-10 -68.6 -33.16 73.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 10.0 109.298 -178.435 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 61.0 tt0 -66.67 -36.76 83.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 10.0 110.328 -177.948 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.838 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 96.8 m -78.41 -48.52 15.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 10.0 108.287 -175.698 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 7.1 ptmm? -76.51 -8.77 57.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 10.0 109.282 -171.772 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 32.0 ttm -43.32 -45.65 6.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 10.0 111.007 168.587 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 14.0 tmtt? -168.28 -51.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 10.0 109.287 -162.21 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.4 mptt -59.29 -52.43 65.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 10.0 109.3 -167.671 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -134.2 -176.9 4.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 10.0 109.325 -159.164 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 45.0 t -83.82 -35.94 23.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 10.0 109.961 172.903 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -157.73 -163.62 12.88 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.455 1.097 . . . . 10.0 110.985 -178.26 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 170.41 167.63 31.09 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.997 -0.841 . . . . 10.0 110.997 177.55 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 20.3 p80 -144.28 154.08 42.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 0.8 . . . . 10.0 109.601 171.568 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 51.7 t -85.5 90.79 8.06 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 10.0 108.263 -172.795 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 65.5 t80 -74.02 150.75 40.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 10.0 111.005 164.17 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -59.47 -39.06 82.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 10.0 109.27 -160.807 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 5.6 tpt -77.74 -39.49 44.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 10.0 111.028 -170.471 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 60.4 m -165.02 159.98 18.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 10.0 110.023 -173.655 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.838 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 17.5 t -63.89 106.14 0.96 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 10.0 108.352 177.729 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 66.2 t80 -83.58 103.75 13.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 10.0 111.026 174.345 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 99.3 m -89.6 158.13 17.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 10.0 108.287 -175.439 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 53.9 mt-10 -136.27 133.83 37.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 10.0 110.326 -171.385 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 73.8 58.61 4.39 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.493 1.121 . . . . 10.0 111.002 -179.3 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 9.3 mt -86.76 157.32 55.07 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.551 0.794 . . . . 10.0 109.295 175.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 149.58 36.81 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.486 1.782 . . . . 10.0 110.989 162.677 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 51.4 mt-10 -77.28 -16.35 59.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.148 . . . . 10.0 110.317 -159.867 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 4.5 p-10 -74.67 -19.85 60.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 10.0 109.291 -177.614 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.97 128.65 34.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 10.0 109.309 -178.643 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 14.9 tmtt? -80.46 136.22 36.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 10.0 109.292 -178.214 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 2.9 m -127.67 148.48 32.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.127 . . . . 10.0 109.307 -177.576 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 34.2 t -99.75 158.59 15.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 10.0 110.015 163.824 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 26.4 p-10 -129.91 22.56 5.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 10.0 109.339 166.459 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 21.2 p -120.24 39.98 3.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 10.0 109.982 -164.424 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 58.2 58.87 3.29 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 10.0 109.295 159.759 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 23.3 m 59.09 63.74 1.55 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 10.0 110.441 173.677 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 17.2 p-10 -79.22 -20.8 47.35 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.148 . . . . 10.0 109.275 -179.307 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 21.9 mt -109.36 141.07 25.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.513 1.133 . . . . 10.0 109.319 175.412 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 35.8 m 44.7 53.94 6.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 10.0 108.32 -160.226 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 O-C-N 124.567 1.167 . . . . 10.0 111.001 177.336 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 30.3 mtmt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.625 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -147.28 137.67 23.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 10.0 109.295 175.535 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 156.37 -148.22 17.87 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.468 1.105 . . . . 10.0 110.991 -177.938 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 27.5 m-85 -112.96 103.6 55.69 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.483 0.755 . . . . 10.0 110.981 -173.358 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 150.51 38.68 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.507 1.793 . . . . 10.0 111.022 -168.044 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -136.24 128.37 44.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 10.0 109.296 169.797 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -169.59 -71.34 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.086 . . . . 10.0 109.305 174.536 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 79.2 p -87.16 -20.85 26.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 10.0 110.0 -177.75 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.5 -15.56 19.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 10.0 109.329 -168.534 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 82.47 -70.97 3.07 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.53 1.144 . . . . 10.0 111.01 175.003 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 57.9 m -138.01 79.92 1.77 Allowed 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.292 -1.003 . . . . 10.0 108.292 -178.386 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.1 mptt 70.52 176.96 0.27 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 10.0 109.336 156.741 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -146.05 136.33 23.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 10.0 109.282 163.331 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.447 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 19.6 m -63.42 -47.39 82.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 10.0 110.023 -163.456 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.447 ' SG ' ' O ' ' A' ' 14' ' ' SER . 0.5 OUTLIER 67.91 130.43 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 10.0 108.258 -175.998 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.5 t -132.17 16.28 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.115 . . . . 10.0 109.303 171.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -162.88 143.24 9.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 10.0 109.286 -174.636 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 19.0 m120 -67.98 -45.1 75.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.135 . . . . 10.0 109.334 -173.446 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 5.3 p30 -62.5 -37.87 87.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 10.0 109.323 -177.068 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 70.2 t80 -64.97 -36.31 83.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 10.0 111.015 -175.225 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 27.2 t -71.58 -55.12 8.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 10.0 108.291 174.602 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 28.8 t0 -61.15 -45.31 95.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.441 1.088 . . . . 10.0 109.268 -163.699 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 3.4 p30 -68.2 -29.17 67.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 10.0 109.306 -173.946 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 56.0 tt0 -83.26 -29.27 28.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 10.0 110.303 -176.272 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.935 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 86.0 m -74.31 -49.73 21.78 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 10.0 108.285 178.753 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -71.87 -22.71 61.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 10.0 109.274 -162.048 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 20.8 ptt? -61.42 -25.8 67.44 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.439 1.087 . . . . 10.0 110.949 -167.073 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.1 tmtp? -164.29 -54.28 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 10.0 109.3 -170.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 26.8 mmtp -63.87 -40.97 97.8 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 10.0 109.291 -166.097 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -142.02 -176.81 4.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 10.0 109.286 -164.356 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 47.1 t -91.26 -33.41 15.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.121 . . . . 10.0 110.013 173.236 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -153.97 -168.19 17.2 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.461 1.1 . . . . 10.0 110.976 176.4 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -173.87 165.49 37.29 Favored Glycine 0 CA--C 1.529 0.964 0 N-CA-C 111.023 -0.831 . . . . 10.0 111.023 172.513 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -142.6 156.48 45.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 0.76 . . . . 10.0 109.583 171.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 37.8 t -91.92 105.33 17.61 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 10.0 108.28 -170.962 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 19.2 t80 -100.57 157.99 16.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 10.0 110.983 174.339 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -57.7 -35.29 70.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 10.0 109.305 -166.33 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 21.0 mmt -71.32 -44.17 65.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 10.0 110.99 -177.418 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 m -177.88 170.63 1.89 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 10.0 110.012 -171.546 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.935 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 19.2 t -59.88 108.66 0.79 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 10.0 108.272 172.221 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 82.7 t80 -84.44 97.61 9.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 10.0 110.988 174.208 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 87.8 m -84.85 152.75 23.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 10.0 108.297 -174.58 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.5 mt-10 -135.33 122.61 21.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.138 . . . . 10.0 110.295 -164.228 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 86.35 59.33 1.85 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.538 1.149 . . . . 10.0 111.004 174.81 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.3 mp -94.8 157.52 36.69 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.53 0.782 . . . . 10.0 109.323 178.778 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 154.33 42.44 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.486 1.782 . . . . 10.0 111.024 161.939 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -72.66 -15.74 61.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 10.0 110.349 -161.84 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 25.0 p-10 -70.71 -27.02 63.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 10.0 109.319 -176.172 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -82.26 120.82 25.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 10.0 109.285 -177.359 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 13.9 tmtt? -79.06 130.59 35.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 10.0 109.327 -176.825 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.6 m -127.85 149.2 32.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 10.0 109.332 178.83 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 10.9 t -88.68 155.7 19.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.106 . . . . 10.0 110.008 160.248 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 30.8 p-10 -144.28 34.98 1.2 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.115 . . . . 10.0 109.293 175.948 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.3 p -155.75 67.09 0.62 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 10.0 109.964 -176.503 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 57.1 55.34 6.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 10.0 109.281 169.636 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.421 ' O ' ' C ' ' A' ' 57' ' ' ASN . 4.9 m 76.59 -70.63 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 10.0 110.368 167.227 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 57' ' ' ASN . . . . . 0.421 ' C ' ' O ' ' A' ' 56' ' ' THR . 2.7 p-10 34.43 49.05 0.32 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.514 1.134 . . . . 10.0 109.289 -170.829 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -159.42 138.23 3.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.095 . . . . 10.0 109.335 173.889 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 65.3 m 40.15 47.92 2.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 10.0 108.282 -165.435 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.983 0 O-C-N 124.476 1.11 . . . . 10.0 110.967 -169.43 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 2.9 ttpm? . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 8.6 m-20 -144.94 149.95 36.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 10.0 109.302 -167.422 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 150.82 -154.07 25.38 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.544 1.152 . . . . 10.0 110.991 178.347 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 3.6 m-85 -103.85 111.48 65.15 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.536 0.786 . . . . 10.0 111.013 178.252 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 132.95 15.99 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.518 1.799 . . . . 10.0 111.026 -176.506 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 25.6 m -138.31 134.7 44.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.156 . . . . 10.0 109.321 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -169.33 -77.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 10.0 109.29 177.303 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 16.1 p -82.33 -36.31 27.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 10.0 110.019 -166.777 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 2.7 ptpp? -78.89 -22.55 45.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 10.0 109.321 -177.936 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 86.1 -76.37 2.15 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.515 1.134 . . . . 10.0 111.034 -177.635 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 1.4 m -112.3 74.37 0.86 Allowed 'General case' 0 C--N 1.324 -0.504 0 N-CA-C 108.307 -0.997 . . . . 10.0 108.307 -171.075 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 75.55 167.03 0.28 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 10.0 109.25 151.543 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 5.4 mp -94.54 -19.75 20.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 10.0 109.306 -174.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 43.5 m 56.42 78.25 0.22 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 10.0 110.027 174.635 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 31.0 p -89.1 147.69 24.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 10.0 108.311 -179.184 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 5.0 p -126.33 9.57 3.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 10.0 109.298 171.003 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -163.37 154.92 17.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 10.0 109.311 -171.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 26.7 m120 -74.53 -43.87 53.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 10.0 109.309 -171.28 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 17.1 p-10 -67.33 -37.66 83.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 10.0 109.291 -176.198 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 23.4 t80 -54.77 -40.21 69.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 10.0 111.005 178.911 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 35.1 t -74.94 -57.92 3.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 10.0 108.24 -179.443 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 44.3 t0 -57.47 -45.42 84.83 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.457 1.098 . . . . 10.0 109.323 -164.324 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.2 p30 -68.02 -31.28 70.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 10.0 109.288 -171.864 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.5 pt20 -90.39 -20.09 23.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 10.0 110.296 -172.701 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.806 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 88.5 m -73.58 -51.93 15.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 10.0 108.31 171.836 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 16.3 ptpt -71.41 -16.57 62.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 10.0 109.301 -170.885 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 37.5 ttp -54.96 -36.48 65.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 10.0 110.989 -176.223 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 20.6 pttp -166.92 -47.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 10.0 109.289 -171.44 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.1 mmtp -54.28 -48.79 70.83 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.113 . . . . 10.0 109.336 -171.821 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -143.29 -178.03 5.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 10.0 109.293 -158.082 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 4.4 p -82.82 -32.7 27.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.14 . . . . 10.0 109.975 169.409 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -160.99 -174.38 30.77 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.478 1.112 . . . . 10.0 111.017 -177.794 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -176.61 170.37 43.12 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 110.979 -0.848 . . . . 10.0 110.979 173.062 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -150.95 157.7 43.22 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.467 0.745 . . . . 10.0 109.586 170.929 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 52.0 t -85.63 88.36 7.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 10.0 108.309 -174.456 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 73.2 t80 -61.76 153.37 28.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 10.0 110.981 162.505 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -53.87 -37.55 63.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 10.0 109.288 -160.339 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 23.0 mmt -78.66 -42.65 28.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 10.0 110.974 -173.607 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 45.3 m -166.6 164.72 16.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 10.0 110.013 -157.273 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.806 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 36.5 t -72.07 105.22 3.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 10.0 108.294 179.728 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 69.4 t80 -83.33 101.55 11.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.12 . . . . 10.0 111.008 172.517 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 73.0 m -88.28 154.32 20.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.128 . . . . 10.0 108.313 -179.781 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -138.22 119.33 14.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.13 . . . . 10.0 110.285 -162.627 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 85.21 68.22 1.39 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.511 1.132 . . . . 10.0 111.015 178.318 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.4 mp -101.99 160.35 26.69 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.52 0.776 . . . . 10.0 109.313 179.3 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 153.53 41.61 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.509 1.794 . . . . 10.0 110.954 158.214 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 49.9 mt-10 -75.98 -13.59 60.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 10.0 110.283 -162.463 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.4 p-10 -71.32 -25.95 62.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 10.0 109.323 -179.096 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -84.56 109.86 18.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.53 1.144 . . . . 10.0 109.361 179.885 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 15.1 tmtt? -71.58 130.91 42.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 10.0 109.276 -177.47 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.1 m -126.1 156.49 36.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 10.0 109.349 174.484 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 13.1 t -99.7 143.13 30.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 10.0 109.984 163.934 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 26.0 p-10 -127.39 33.77 4.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 10.0 109.305 164.465 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 12.8 p -120.88 52.34 1.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 10.0 110.024 -163.861 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 58.03 44.88 18.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 10.0 109.327 164.722 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 33.7 m 56.41 62.0 2.49 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 10.0 110.388 165.524 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 2.2 p-10 -84.02 -20.96 31.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 10.0 109.276 174.949 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.535 ' O ' ' C ' ' A' ' 59' ' ' CYS . 2.7 mp -84.95 155.88 3.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 10.0 109.34 168.443 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.535 ' C ' ' O ' ' A' ' 58' ' ' ILE . 51.8 m -37.14 -61.56 0.56 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.558 1.161 . . . . 10.0 108.324 -162.334 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 O-C-N 124.446 1.091 . . . . 10.0 110.993 -176.302 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 21.5 pttm . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.311 -0.626 . . . . 10.0 109.311 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -127.65 148.74 50.39 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 10.0 109.329 -174.892 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 164.06 -162.26 35.05 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.433 1.083 . . . . 10.0 111.01 176.79 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 81.1 m-85 -114.55 100.54 53.28 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.535 0.785 . . . . 10.0 110.968 173.864 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 154.21 42.35 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.468 1.773 . . . . 10.0 110.986 -170.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 4.2 m -135.48 135.35 51.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.123 . . . . 10.0 109.297 169.0 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -168.95 -73.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 10.0 109.284 170.693 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 60.1 p -84.55 -30.04 25.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 10.0 110.003 179.235 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.06 -18.44 39.66 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 10.0 109.283 -173.113 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 80.2 -75.01 2.24 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.521 1.138 . . . . 10.0 111.007 174.057 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 56.6 m -129.32 59.99 1.57 Allowed 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.28 -1.007 . . . . 10.0 108.28 179.806 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 70.28 168.24 0.3 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 10.0 109.28 166.893 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.3 mt -107.7 122.67 47.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 10.0 109.262 172.822 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 59.8 p -63.35 -33.6 75.89 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.43 1.081 . . . . 10.0 110.037 -179.828 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 73.48 151.62 0.12 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 10.0 108.326 173.36 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 49.1 t -100.23 -19.64 5.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 10.0 109.245 -176.593 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -162.56 165.24 26.24 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 10.0 109.296 -170.002 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 29.7 m120 -59.27 -37.0 76.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 10.0 109.27 -170.895 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.4 p30 -90.66 -13.02 35.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 10.0 109.269 -168.915 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 49.2 t80 -65.29 -26.72 68.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 10.0 111.028 -166.104 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.936 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 15.1 t -64.39 -44.14 92.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 10.0 108.269 176.506 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 44.2 t0 -59.24 -48.98 79.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.087 . . . . 10.0 109.287 -161.544 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.3 p-10 -65.68 -29.92 70.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 10.0 109.278 -177.021 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 41.5 tt0 -85.62 -19.51 30.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 10.0 110.306 -174.868 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.936 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 78.1 m -82.3 -48.01 11.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 10.0 108.297 176.015 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 10.9 ptmm? -72.33 -19.79 61.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 10.0 109.329 -163.283 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 19.8 ptt? -63.62 -21.97 66.65 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 10.0 111.046 -170.042 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -173.06 -43.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 10.0 109.325 171.831 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 64.7 mmtt -51.55 -46.03 63.23 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 10.0 109.294 -167.276 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -147.91 -171.67 3.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.12 . . . . 10.0 109.31 -168.087 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 29.9 m -82.41 -34.83 28.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 10.0 109.958 176.443 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -172.22 -155.19 10.83 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.501 1.125 . . . . 10.0 111.026 179.183 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 149.97 -164.53 29.62 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 111.02 -0.832 . . . . 10.0 111.02 162.74 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 37.2 m80 -146.04 163.29 35.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 0.755 . . . . 10.0 109.628 -174.669 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 41.4 t -93.67 104.87 16.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 10.0 108.311 175.556 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 33.7 t80 -108.62 133.44 52.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 10.0 110.966 -178.123 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 43.21 49.38 5.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 10.0 109.283 -178.775 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 24.6 ttp 55.58 41.36 30.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 10.0 110.971 175.182 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 32.1 m -151.56 140.66 21.2 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.495 1.122 . . . . 10.0 110.029 169.82 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.839 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 43.3 t -72.83 98.32 2.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 10.0 108.283 -172.718 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 70.2 t80 -83.0 92.17 7.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 10.0 110.989 172.656 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 42' ' ' CYS . . . . . 0.673 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 90.6 m -83.54 153.39 24.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 10.0 108.307 -175.348 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 49.0 mt-10 -137.27 130.58 31.08 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 10.0 110.267 -168.419 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 90.85 39.37 5.83 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.472 1.108 . . . . 10.0 110.988 -175.71 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 8.9 mt -80.2 154.39 74.68 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.448 0.734 . . . . 10.0 109.331 -178.682 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 156.61 43.15 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.508 1.794 . . . . 10.0 110.988 168.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 44.5 mt-10 -87.46 -4.38 59.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 10.0 110.275 -164.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.3 p-10 -74.48 -27.0 60.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 10.0 109.295 -178.735 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -86.56 142.43 28.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 10.0 109.318 -178.152 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -93.0 148.89 21.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 10.0 109.273 170.81 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 11.2 m -136.68 157.54 36.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 10.0 109.302 -173.016 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.2 t -85.04 159.25 20.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 10.0 110.015 160.047 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 34.1 p-10 -147.21 36.59 0.92 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 10.0 109.319 -176.4 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.6 p -162.09 67.65 0.25 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.42 1.075 . . . . 10.0 110.026 -178.702 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 55.51 54.34 8.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 10.0 109.259 171.321 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.402 ' O ' ' C ' ' A' ' 57' ' ' ASN . 9.8 m 76.32 -69.26 0.16 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 10.0 110.481 165.904 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 57' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 56' ' ' THR . 2.4 p-10 39.38 39.22 0.44 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 10.0 109.266 -178.797 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.424 ' O ' ' N ' ' A' ' 60' ' ' GLY . 12.1 mt -140.88 141.34 31.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 10.0 109.28 179.411 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 7.2 m 53.38 -83.81 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.132 . . . . 10.0 108.358 -161.593 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 60' ' ' GLY . . . . . 0.424 ' N ' ' O ' ' A' ' 58' ' ' ILE . . . . . . . . 0 CA--C 1.531 1.038 0 O-C-N 124.521 1.138 . . . . 10.0 110.998 -173.009 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 51.2 tptt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.304 -0.628 . . . . 10.0 109.304 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 29.7 m-20 -144.3 145.19 31.86 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.598 1.186 . . . . 10.0 109.316 176.931 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 152.74 -145.47 13.04 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.503 1.127 . . . . 10.0 111.038 -177.749 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 39.1 m-85 -117.78 110.75 39.91 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.518 0.775 . . . . 10.0 111.031 -165.259 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 146.8 33.39 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.514 1.797 . . . . 10.0 110.992 176.082 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 7.3 p -153.73 133.38 3.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 10.0 109.293 171.702 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -173.41 -71.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 10.0 109.299 175.775 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.3 p -81.77 -36.79 28.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.52 1.138 . . . . 10.0 110.029 -175.019 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.569 ' HZ3' ' HB3' ' A' ' 9' ' ' LYS . 0.0 OUTLIER -78.2 -14.13 59.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 10.0 109.289 -177.133 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 91.16 -62.77 2.83 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.509 1.13 . . . . 10.0 111.01 164.475 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 95.8 m -142.75 61.13 1.43 Allowed 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.323 -0.992 . . . . 10.0 108.323 178.794 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.4 mtmt 61.98 179.99 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 10.0 109.326 177.04 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 5.0 mp -99.0 0.37 43.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 10.0 109.28 -172.957 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 54.7 p 42.67 62.08 1.86 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 10.0 109.998 -168.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.5 p -71.47 148.45 46.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 10.0 108.265 -174.169 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 28.4 m -128.75 17.54 2.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.094 . . . . 10.0 109.3 171.857 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -163.33 147.04 10.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 10.0 109.275 -177.108 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 82.9 m-20 -66.74 -43.74 83.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 10.0 109.278 -170.83 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.2 p-10 -62.75 -30.53 71.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 10.0 109.343 -175.621 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 37.0 t80 -72.26 -25.46 61.62 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 10.0 111.001 -174.629 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 11.6 t -86.05 -48.88 8.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 10.0 108.315 172.493 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 42.7 t0 -57.9 -35.91 71.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 10.0 109.26 -159.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -66.16 -37.87 86.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 10.0 109.293 -174.569 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.09 -23.29 59.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 10.0 110.288 -173.271 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 26.9 m -70.59 -54.42 12.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 10.0 108.301 171.691 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 92.5 mttt -60.08 -40.2 88.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 10.0 109.309 -171.955 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 49.0 mtp -58.44 -32.84 69.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 10.0 110.984 -170.727 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.8 pttp -153.76 -63.54 0.14 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 10.0 109.26 -173.858 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.7 mmtp -66.76 -41.32 87.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 10.0 109.303 -147.27 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.51 ' HB1' ' O ' ' A' ' 43' ' ' GLU . . . -155.16 -175.71 5.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 10.0 109.293 -164.166 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 63.4 m -81.29 -27.4 35.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 10.0 110.0 -173.83 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 175.23 -164.42 34.92 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.491 1.119 . . . . 10.0 111.004 -178.134 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 150.51 -159.8 28.29 Favored Glycine 0 CA--C 1.53 1.021 0 N-CA-C 111.006 -0.838 . . . . 10.0 111.006 163.904 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 87.2 m-70 -146.5 173.32 12.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 0.784 . . . . 10.0 109.558 -164.655 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 47.0 t -102.19 103.09 13.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 10.0 108.307 -177.948 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 56.7 t80 -103.33 124.5 48.79 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.117 . . . . 10.0 111.003 -175.907 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 42.43 53.06 4.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 10.0 109.274 175.721 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 2.0 tmm? 57.53 43.57 22.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.135 . . . . 10.0 111.002 175.047 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 3.3 m -158.41 140.23 13.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 10.0 110.008 174.965 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 35.0 t -79.54 103.16 9.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 10.0 108.295 -166.936 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 87.7 t80 -92.91 99.22 11.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 10.0 110.965 179.317 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 58.9 m -89.01 161.07 16.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 10.0 108.254 -178.934 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 43' ' ' GLU . . . . . 0.51 ' O ' ' HB1' ' A' ' 30' ' ' ALA . 46.5 mt-10 -134.52 134.02 40.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 10.0 110.303 -172.291 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 81.64 53.16 3.88 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.462 1.101 . . . . 10.0 110.985 -177.574 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 9.8 mt -88.43 157.19 50.4 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.519 0.776 . . . . 10.0 109.318 -174.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.97 143.26 28.96 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.48 1.779 . . . . 10.0 111.032 160.686 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 97.8 mt-10 -81.8 -21.34 37.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 10.0 110.288 -176.629 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 14.0 p30 -76.18 -17.88 59.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.125 . . . . 10.0 109.279 -176.666 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -83.3 148.36 27.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 10.0 109.287 174.33 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 13.1 tmtt? -77.33 107.75 9.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 10.0 109.344 -179.782 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 2.9 m -132.27 152.82 37.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 10.0 109.267 175.893 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 21.5 t -92.45 156.21 17.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 10.0 109.993 163.862 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 47.2 p-10 -138.85 26.29 2.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 10.0 109.288 160.551 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 7.8 p -128.7 71.86 1.43 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 10.0 110.055 -171.252 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 60.04 50.36 6.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 10.0 109.311 155.484 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 5.1 m 59.01 49.31 9.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.551 1.157 . . . . 10.0 110.406 157.728 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 1.7 p-10 -89.74 -7.7 53.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 10.0 109.314 -175.831 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.42 ' O ' ' C ' ' A' ' 59' ' ' CYS . 46.4 mt -74.02 151.98 7.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 10.0 109.348 178.925 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.42 ' C ' ' O ' ' A' ' 58' ' ' ILE . 0.8 OUTLIER -41.36 -57.68 2.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 10.0 108.278 -177.924 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.033 0 O-C-N 124.46 1.1 . . . . 10.0 110.992 177.059 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 61.3 tttp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.309 -0.626 . . . . 10.0 109.309 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 25.3 m-20 -148.69 150.35 33.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 10.0 109.289 -172.795 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 151.23 -161.16 29.01 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.479 1.112 . . . . 10.0 111.007 177.27 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 37.1 m-85 -97.82 115.23 65.76 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.547 0.792 . . . . 10.0 111.046 177.345 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 129.87 12.73 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.491 1.785 . . . . 10.0 110.956 -177.053 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 33.5 m -138.78 126.56 27.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 10.0 109.314 -177.772 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -169.32 -72.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 10.0 109.281 179.307 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 57.0 p -81.4 -34.96 31.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 10.0 109.979 -174.927 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -77.55 -19.53 55.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 10.0 109.259 177.812 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 86.61 -68.06 3.34 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.509 1.131 . . . . 10.0 111.005 176.481 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 34.2 m -137.19 85.5 2.13 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.311 -0.996 . . . . 10.0 108.311 -172.557 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 40.6 mmtm 70.43 170.22 0.31 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 10.0 109.344 163.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.2 pp -143.31 131.85 22.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 10.0 109.291 173.652 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 48.7 m -80.65 80.07 7.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.101 . . . . 10.0 109.99 -171.553 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 21.9 p -62.31 146.04 52.15 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.518 1.136 . . . . 10.0 108.31 172.79 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 50.1 t -97.81 -18.29 6.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 10.0 109.29 -177.967 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -169.73 162.74 9.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 10.0 109.272 -166.372 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 93.7 m-20 -63.11 -42.31 99.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.582 1.176 . . . . 10.0 109.336 -175.539 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.0 p30 -65.48 -32.27 73.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 10.0 109.26 -179.104 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 18.9 t80 -73.04 -32.98 65.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 10.0 110.995 -177.311 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.678 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 6.6 t -70.55 -53.05 17.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 10.0 108.286 172.096 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 24.4 t70 -60.64 -45.75 92.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 10.0 109.302 -158.806 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 5.4 p30 -62.51 -30.77 71.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.119 . . . . 10.0 109.27 -176.642 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 49.8 tt0 -80.43 -31.07 37.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 10.0 110.333 -178.719 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 1.129 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 96.8 m -70.3 -49.82 45.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 10.0 108.285 179.695 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -74.91 -11.78 60.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 10.0 109.293 -170.004 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 22.1 ttm -49.55 -42.04 43.02 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 10.0 110.975 179.232 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 20.9 pttp -169.74 -48.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 10.0 109.35 -173.288 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 20.5 mmtp -54.76 -46.98 74.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 10.0 109.298 -169.272 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.43 ' HB2' ' HG ' ' A' ' 45' ' ' LEU . . . -142.49 -172.42 3.62 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.515 1.134 . . . . 10.0 109.259 -161.82 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 39.1 t -88.69 -31.9 18.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 10.0 110.032 174.621 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 179.28 -154.02 13.25 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.53 1.144 . . . . 10.0 111.063 179.938 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 145.73 -160.36 28.1 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 111.039 -0.824 . . . . 10.0 111.039 163.925 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 18.6 m-70 -139.99 168.23 20.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 0.777 . . . . 10.0 109.598 -163.422 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 44.5 t -105.51 100.06 9.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 10.0 108.279 -172.866 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 30.3 t80 -112.58 133.2 54.75 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 1.121 . . . . 10.0 111.019 -176.026 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 37' ' ' ALA . . . . . 0.469 ' O ' ' C ' ' A' ' 38' ' ' MET . . . 43.76 60.99 2.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 10.0 109.284 -177.088 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 38' ' ' MET . . . . . 0.469 ' C ' ' O ' ' A' ' 37' ' ' ALA . 18.3 ptt? 29.09 55.1 0.11 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.135 . . . . 10.0 111.011 -173.604 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 8.5 m -154.24 139.53 17.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 10.0 109.96 167.848 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 1.129 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 42.9 t -75.68 97.1 3.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 10.0 108.322 -168.952 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 86.0 t80 -77.44 96.02 4.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 10.0 110.975 172.65 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 42' ' ' CYS . . . . . 0.655 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 72.4 m -89.63 156.66 18.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 10.0 108.298 -173.015 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 50.6 mt-10 -135.76 133.31 37.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.091 . . . . 10.0 110.309 -169.086 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 82.68 59.99 2.14 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.504 1.128 . . . . 10.0 110.97 176.234 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.43 ' HG ' ' HB2' ' A' ' 30' ' ' ALA . 4.8 mp -96.35 159.04 32.86 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.503 0.767 . . . . 10.0 109.29 178.542 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 158.17 42.36 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.484 1.781 . . . . 10.0 111.008 160.712 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 46.7 mt-10 -80.39 -6.9 58.77 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.497 1.123 . . . . 10.0 110.309 -163.125 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 28.4 p-10 -81.36 -17.37 49.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.54 1.15 . . . . 10.0 109.323 -179.599 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.52 127.09 32.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.11 . . . . 10.0 109.296 -173.885 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 28.1 tptp -78.89 121.11 24.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 10.0 109.347 177.789 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.7 m -125.63 154.91 34.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 10.0 109.32 175.954 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 8.5 t -90.61 147.56 23.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 10.0 110.004 156.72 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 42.7 p-10 -145.69 38.19 1.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.446 1.091 . . . . 10.0 109.28 175.147 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 6.8 p -150.27 57.35 0.95 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 10.0 110.006 -173.734 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.51 52.06 10.39 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.512 1.132 . . . . 10.0 109.313 163.274 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 37.3 m 58.37 61.57 2.24 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 10.0 110.381 169.122 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 11.9 p-10 -84.55 -10.04 57.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 10.0 109.303 167.88 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 58.4 mt -118.41 150.71 20.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.112 . . . . 10.0 109.278 166.779 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 7.1 m -37.8 -52.77 1.3 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.427 1.08 . . . . 10.0 108.316 -52.828 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.991 0 O-C-N 124.488 1.117 . . . . 10.0 110.996 -176.723 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.315 -0.624 . . . . 10.0 109.315 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -144.32 143.62 31.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 10.0 109.24 -179.525 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 157.28 -157.58 28.2 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.461 1.101 . . . . 10.0 111.003 -177.196 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 13.1 m-85 -97.46 118.14 64.68 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.541 0.789 . . . . 10.0 110.974 178.265 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 131.19 14.06 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.472 1.775 . . . . 10.0 110.985 171.47 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 34.1 m -138.67 130.65 37.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 10.0 109.263 176.005 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -174.61 -70.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.105 . . . . 10.0 109.332 177.215 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 11.7 p -79.35 -35.79 40.37 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.122 . . . . 10.0 109.963 -174.793 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.689 ' HZ3' ' HB3' ' A' ' 9' ' ' LYS . 0.0 OUTLIER -77.3 -19.74 55.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 10.0 109.353 178.364 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 87.0 -80.51 1.73 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.492 1.12 . . . . 10.0 110.979 177.264 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 6.7 m -120.15 80.31 1.58 Allowed 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.328 -0.99 . . . . 10.0 108.328 -177.66 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 69.66 -178.22 0.22 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.529 1.143 . . . . 10.0 109.31 159.93 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -140.14 133.99 30.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 10.0 109.356 162.597 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 18.7 p -79.72 78.78 6.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 10.0 109.996 -178.185 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.3 p -60.35 142.34 54.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 10.0 108.325 178.148 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 49.3 t -99.13 -16.79 6.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.109 . . . . 10.0 109.289 -179.34 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -164.88 161.12 20.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 10.0 109.313 -168.187 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 76.4 m-20 -66.11 -40.21 90.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 10.0 109.262 -172.636 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.2 p-10 -64.39 -34.85 79.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 10.0 109.308 179.619 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 24.9 t80 -68.82 -28.93 67.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 10.0 111.004 -175.495 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.7 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 14.6 t -77.93 -54.54 6.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 10.0 108.313 172.114 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 38.8 t70 -60.62 -42.45 96.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 10.0 109.302 -160.349 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 3.3 p30 -61.66 -30.35 70.67 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.467 1.104 . . . . 10.0 109.282 -176.276 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 19.5 tt0 -87.55 -28.74 21.78 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.125 . . . . 10.0 110.274 -176.17 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 0.989 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 85.6 m -72.59 -54.77 8.21 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 10.0 108.291 -178.225 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.42 -17.69 60.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 10.0 109.31 -158.252 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 18.8 ptt? -69.62 -22.34 63.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 10.0 111.008 -171.289 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.2 tmtp? -160.35 -55.08 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 10.0 109.285 -168.918 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 68.2 mmtt -64.28 -44.73 90.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 10.0 109.284 -164.804 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . 0.4 ' HB2' ' HG ' ' A' ' 45' ' ' LEU . . . -149.07 -176.27 5.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 10.0 109.317 -159.307 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 27.9 p -85.97 -29.61 23.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 10.0 109.965 175.265 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -160.66 -162.81 12.91 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.509 1.131 . . . . 10.0 110.976 173.749 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -178.15 166.61 36.79 Favored Glycine 0 CA--C 1.53 0.992 0 N-CA-C 110.99 -0.844 . . . . 10.0 110.99 171.564 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -144.74 176.14 9.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 0.768 . . . . 10.0 109.588 164.614 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 42.6 t -102.7 106.79 17.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.429 1.081 . . . . 10.0 108.336 -170.222 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 40.9 t80 -108.86 123.41 49.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 10.0 110.96 -179.046 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 42.69 51.93 5.0 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.452 1.095 . . . . 10.0 109.278 177.062 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 29.8 ttp 54.64 43.32 30.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 10.0 110.987 175.929 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 14.8 m -151.41 136.07 17.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 10.0 110.022 168.592 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.989 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 36.3 t -73.5 95.78 2.31 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.527 1.142 . . . . 10.0 108.342 -169.386 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 53.0 t80 -79.73 95.55 6.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 10.0 110.998 176.075 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . 0.497 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 81.5 m -86.93 152.5 22.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 10.0 108.275 -175.583 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 37.9 mt-10 -131.36 121.91 25.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 10.0 110.3 -161.357 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 80.03 68.98 1.43 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.44 1.088 . . . . 10.0 111.023 178.796 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.4 ' HG ' ' HB2' ' A' ' 30' ' ' ALA . 5.6 mp -97.42 159.25 31.6 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.507 0.769 . . . . 10.0 109.264 176.165 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 153.93 42.14 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.504 1.792 . . . . 10.0 111.0 162.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.5 pt-20 -67.91 -21.82 65.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.451 1.094 . . . . 10.0 110.314 -162.293 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 25.3 p-10 -68.43 -30.31 69.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 10.0 109.298 -176.608 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -89.5 86.7 6.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.147 . . . . 10.0 109.313 -179.606 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.73 151.32 42.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 10.0 109.322 -179.083 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 30.4 m -136.04 163.6 33.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 10.0 109.329 -178.53 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 9.2 t -103.27 153.24 20.61 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.494 1.121 . . . . 10.0 110.019 165.121 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.2 p-10 -132.02 30.06 4.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 10.0 109.313 160.145 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.4 p -112.46 42.49 1.81 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 10.0 109.962 -162.801 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.63 55.37 6.45 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 10.0 109.307 162.607 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 22.6 m 60.7 55.13 3.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.466 1.104 . . . . 10.0 110.403 169.275 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 18.9 p-10 -75.06 -26.7 59.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.115 . . . . 10.0 109.287 165.259 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 3.1 mt . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 10.0 109.281 172.317 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 61.4 tttp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -143.36 148.31 36.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 10.0 109.31 -171.302 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 153.86 -165.45 31.62 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.475 1.109 . . . . 10.0 111.033 175.39 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -95.89 116.28 66.12 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.477 0.751 . . . . 10.0 111.025 174.339 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 128.62 11.62 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.496 1.787 . . . . 10.0 111.022 -176.641 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 30.1 m -137.33 125.18 31.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 10.0 109.323 -177.879 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -170.94 -75.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 10.0 109.316 176.807 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 51.3 p -74.85 -36.61 62.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.434 1.084 . . . . 10.0 110.002 -167.583 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -85.1 -20.11 30.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 10.0 109.284 -176.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 88.02 -79.68 1.7 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.451 1.095 . . . . 10.0 111.012 -174.805 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 61.6 m -114.99 76.73 1.01 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.253 -1.017 . . . . 10.0 108.253 -170.451 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 78.81 145.87 0.09 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.124 . . . . 10.0 109.308 151.811 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 13.1 mt -68.72 -19.78 64.37 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.118 . . . . 10.0 109.297 175.48 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 17.9 m 59.43 55.99 3.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 10.0 109.982 170.573 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.3 p -73.18 151.37 41.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 10.0 108.336 -179.727 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.4 t -128.4 17.05 2.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 10.0 109.336 172.044 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -165.28 154.83 12.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 10.0 109.308 -176.01 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 72.4 m-20 -73.92 -46.89 41.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 10.0 109.301 -170.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 9.0 p-10 -62.94 -33.79 76.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.142 . . . . 10.0 109.272 -177.744 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 54.6 t80 -65.82 -33.05 74.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 10.0 110.998 -176.523 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.492 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 16.4 t -76.49 -53.09 8.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.105 . . . . 10.0 108.316 175.65 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 20.4 t70 -51.67 -49.1 63.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.439 1.087 . . . . 10.0 109.288 -166.373 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 4.8 p30 -69.28 -31.31 69.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.12 . . . . 10.0 109.297 -171.516 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 -93.47 -12.59 29.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 10.0 110.304 -168.32 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 1.101 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 98.6 m -77.3 -47.98 18.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 10.0 108.291 170.213 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.6 ptmt -75.3 -18.86 59.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.453 1.096 . . . . 10.0 109.265 -163.928 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 21.7 ptt? -65.65 -25.37 67.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.142 . . . . 10.0 111.011 -171.116 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 34.8 ttmt -160.0 -60.24 0.06 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 10.0 109.301 -172.29 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.6 mmtp -64.56 -39.85 94.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 10.0 109.27 -159.394 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . 0.478 ' HB2' ' HG ' ' A' ' 45' ' ' LEU . . . -148.59 -171.36 3.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 10.0 109.328 -164.116 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 3.3 p -88.47 -29.26 20.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 10.0 110.012 174.837 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -178.67 -157.39 19.18 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.447 1.092 . . . . 10.0 111.035 -178.764 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 149.44 -163.18 29.21 Favored Glycine 0 CA--C 1.53 0.976 0 N-CA-C 111.007 -0.837 . . . . 10.0 111.007 168.327 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 55.9 t-80 -145.92 160.5 41.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 0.743 . . . . 10.0 109.591 -168.35 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 39.9 t -93.5 106.29 18.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 10.0 108.241 -177.027 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 57.6 t80 -115.34 129.61 56.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 10.0 111.032 -179.365 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 43.81 54.84 5.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.112 . . . . 10.0 109.322 -178.496 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 3.6 mpp? 52.08 32.53 10.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.155 . . . . 10.0 111.017 175.893 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 14.6 m -144.26 128.25 17.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 10.0 109.993 179.601 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 1.101 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 42.2 t -74.72 95.0 2.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 10.0 108.278 -168.87 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 70.5 t80 -73.23 91.36 1.67 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 10.0 111.022 174.205 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . 0.582 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 73.6 m -86.09 152.94 22.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 10.0 108.281 -175.068 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 31.5 mt-10 -136.63 125.03 23.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 10.0 110.272 -164.566 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 92.5 52.32 2.18 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.509 1.13 . . . . 10.0 111.02 178.131 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.478 ' HG ' ' HB2' ' A' ' 30' ' ' ALA . 4.1 mp -89.84 159.29 43.45 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.48 0.753 . . . . 10.0 109.282 -179.161 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 156.55 43.07 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.5 1.79 . . . . 10.0 110.993 160.274 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -82.92 -2.99 56.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 10.0 110.319 -162.53 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 28.4 p-10 -82.6 -16.66 47.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 10.0 109.345 178.345 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.26 127.47 32.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.13 . . . . 10.0 109.324 -172.847 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 28.4 tptp -76.15 118.26 18.71 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 10.0 109.306 174.435 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 4.0 m -123.2 164.26 21.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 10.0 109.282 174.491 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 11.0 t -114.13 155.3 26.28 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 10.0 110.025 162.205 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.6 p-10 -135.44 32.53 3.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 10.0 109.29 166.144 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 5.7 p -125.03 59.87 1.22 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 10.0 109.994 -162.795 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 54.32 54.14 9.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 10.0 109.31 174.216 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 6.6 m 72.05 -64.77 0.38 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 10.0 110.398 178.439 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' ASN . . . . . 0.484 ' O ' ' CG ' ' A' ' 57' ' ' ASN . 0.0 OUTLIER 71.18 -0.44 3.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 10.0 109.303 166.733 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 10.0 109.328 -168.13 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 17.1 ttmm . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.306 -0.627 . . . . 10.0 109.306 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 42.9 m-20 -125.22 137.75 54.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.552 1.157 . . . . 10.0 109.314 -179.768 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 166.9 -154.63 25.18 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.499 1.124 . . . . 10.0 110.989 -175.871 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 88.6 m-85 -114.56 100.85 53.81 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.537 0.786 . . . . 10.0 110.98 177.39 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 144.33 30.0 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.47 1.774 . . . . 10.0 110.995 -169.06 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.8 m -139.36 134.11 39.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 10.0 109.292 170.252 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -170.4 -70.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 10.0 109.283 174.038 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 96.4 p -84.17 -26.5 28.76 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 10.0 109.977 -178.834 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.64 -21.52 19.98 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.552 1.158 . . . . 10.0 109.265 -169.367 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 78.66 -68.18 3.04 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.504 1.127 . . . . 10.0 111.002 177.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 27.8 m -109.82 168.06 9.7 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.286 -1.005 . . . . 10.0 108.286 -179.123 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -72.13 160.71 31.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 10.0 109.313 -172.241 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -91.04 122.46 33.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 10.0 109.269 176.428 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 78.1 p -77.55 95.13 4.46 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.098 . . . . 10.0 109.982 178.835 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 30.2 p -72.06 147.99 46.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 10.0 108.307 -178.31 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 35.6 m -116.51 -4.61 11.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 10.0 109.331 172.89 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -171.35 157.63 5.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 10.0 109.262 -171.487 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 70.8 m-20 -70.23 -40.15 74.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 10.0 109.303 -172.788 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.2 p-10 -66.51 -32.82 74.41 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.541 1.15 . . . . 10.0 109.301 178.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 45.1 t80 -78.1 -23.39 47.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 10.0 110.999 -175.408 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 15.9 t -75.25 -55.77 5.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 10.0 108.258 167.534 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 24.8 t70 -58.44 -48.73 79.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 10.0 109.275 -163.857 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 30.1 p-10 -63.73 -30.57 71.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 10.0 109.314 -174.431 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 45.7 tt0 -82.85 -22.83 33.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 10.0 110.286 -176.503 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 1.044 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 95.9 m -79.55 -48.17 14.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.445 1.091 . . . . 10.0 108.334 177.811 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -80.69 -12.79 59.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 10.0 109.287 -163.323 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 23.9 ptt? -57.5 -26.62 61.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.099 . . . . 10.0 111.01 -175.742 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 40.5 ttmt -158.79 -58.45 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 10.0 109.261 -176.042 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 28.7 mmtp -67.18 -47.55 70.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 10.0 109.29 -161.832 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . 0.408 ' HB1' ' O ' ' A' ' 43' ' ' GLU . . . -123.24 -176.58 3.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 10.0 109.309 -159.925 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 59.7 p -94.76 -32.7 13.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 10.0 110.001 169.452 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -157.38 -167.15 18.02 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.484 1.115 . . . . 10.0 110.992 178.767 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -176.81 167.49 38.91 Favored Glycine 0 CA--C 1.53 0.985 0 N-CA-C 110.984 -0.846 . . . . 10.0 110.984 175.187 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -145.14 161.66 38.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 0.751 . . . . 10.0 109.59 172.457 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 43.3 t -95.45 106.19 18.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 10.0 108.279 -170.045 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 11.0 t80 -87.85 160.61 17.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.13 . . . . 10.0 111.022 167.837 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -55.89 -32.43 63.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 10.0 109.313 -169.135 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 21.6 mmt -77.03 -52.74 8.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.554 1.159 . . . . 10.0 111.021 -176.57 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 63.1 m -168.05 173.22 8.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 10.0 109.991 -164.115 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 1.044 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 39.0 t -64.01 111.14 2.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 10.0 108.293 175.274 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 90.5 t80 -89.62 102.2 14.88 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 10.0 111.001 172.106 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 96.8 m -88.19 153.81 20.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 10.0 108.324 -170.357 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . 0.408 ' O ' ' HB1' ' A' ' 30' ' ' ALA . 48.5 mt-10 -137.73 137.84 38.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 10.0 110.317 -169.249 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 80.92 39.23 13.69 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.483 1.115 . . . . 10.0 110.988 -179.692 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 6.2 mt -77.83 152.92 80.45 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.475 0.75 . . . . 10.0 109.302 173.505 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 156.74 42.88 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.489 1.784 . . . . 10.0 110.996 162.302 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 46.2 mt-10 -79.51 -11.91 59.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 10.0 110.291 -164.927 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 28.8 p-10 -73.55 -22.38 60.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 10.0 109.336 -178.423 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -80.87 129.27 34.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.145 . . . . 10.0 109.332 -179.444 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 14.8 tmtt? -79.24 132.26 36.44 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.521 1.138 . . . . 10.0 109.27 178.751 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.8 m -127.32 151.13 33.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.455 1.097 . . . . 10.0 109.318 -179.214 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 24.8 t -91.7 154.17 19.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 10.0 109.994 161.327 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.6 p-10 -130.5 33.02 4.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.128 . . . . 10.0 109.309 159.883 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.6 p -123.82 48.0 1.95 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.148 . . . . 10.0 110.038 -168.031 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 59.73 40.56 19.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 10.0 109.253 164.733 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 91.7 m 55.64 70.76 0.6 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 10.0 110.389 170.513 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 9.8 p30 -88.43 -13.42 40.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 10.0 109.312 -175.069 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 29.5 mt . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 10.0 109.307 179.311 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 16.2 pttm . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.312 -0.625 . . . . 10.0 109.312 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 23.1 m-20 -133.63 152.7 51.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 10.0 109.309 -172.598 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 155.24 -153.71 24.98 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.501 1.125 . . . . 10.0 110.972 176.948 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 25.3 m-85 -107.46 111.55 62.9 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.53 0.782 . . . . 10.0 111.05 178.082 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 139.97 24.91 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.503 1.791 . . . . 10.0 110.98 177.731 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.2 m -135.38 129.76 49.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.566 1.166 . . . . 10.0 109.253 172.497 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -176.0 -71.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 10.0 109.319 179.492 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.2 p -81.84 -32.11 31.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.566 1.166 . . . . 10.0 109.995 -172.162 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 2.9 ptpt -77.33 -24.02 50.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 10.0 109.333 178.146 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 92.22 -73.42 1.49 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.496 1.123 . . . . 10.0 111.046 -174.926 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 88.6 m -135.8 88.13 2.37 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.276 -1.009 . . . . 10.0 108.276 -173.15 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.5 mptt 72.01 154.68 0.14 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.137 . . . . 10.0 109.29 166.326 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 12.3 tp -96.07 -29.29 14.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.132 . . . . 10.0 109.332 -173.553 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 27.4 m 55.22 76.39 0.26 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 10.0 109.977 -175.654 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 25.6 p -64.49 147.07 53.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 10.0 108.304 -177.306 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 54.6 t -100.09 -22.04 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 10.0 109.296 175.816 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -168.6 165.07 12.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.157 . . . . 10.0 109.293 -166.511 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 69.6 m-20 -67.5 -45.89 74.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 10.0 109.304 -173.444 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 17.1 p-10 -67.73 -38.05 83.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 10.0 109.303 -178.029 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 39.7 t80 -61.25 -37.73 84.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 10.0 111.012 -179.532 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 9.9 t -67.09 -61.04 2.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 10.0 108.313 173.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 25.9 t0 -57.28 -47.75 80.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 10.0 109.266 -163.154 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.4 p-10 -66.46 -28.88 68.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.12 . . . . 10.0 109.304 -172.57 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 41.2 tt0 -86.27 -27.3 24.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.136 . . . . 10.0 110.288 -174.463 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 1.24 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 81.5 m -73.43 -50.47 21.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 10.0 108.298 173.458 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 11.6 ptmt -79.28 -8.36 59.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 10.0 109.361 -166.371 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 27.9 ttm -53.54 -41.07 66.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 10.0 110.963 171.306 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.1 tmtp? -164.81 -53.15 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 10.0 109.266 -157.204 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 65.9 mmtt -64.19 -43.47 95.0 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 10.0 109.273 -165.295 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . 0.408 ' HB2' ' HG ' ' A' ' 45' ' ' LEU . . . -148.1 -174.19 4.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 10.0 109.308 -161.036 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 23.7 m -88.25 -32.92 18.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.572 1.17 . . . . 10.0 110.042 174.923 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -154.2 -167.98 17.05 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.501 1.125 . . . . 10.0 111.015 178.534 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -176.16 164.52 34.5 Favored Glycine 0 CA--C 1.53 1.018 0 N-CA-C 110.997 -0.841 . . . . 10.0 110.997 171.253 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 63.9 t-80 -141.72 156.72 45.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 0.765 . . . . 10.0 109.626 169.379 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 40.9 t -87.09 112.88 22.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 10.0 108.301 -172.071 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 8.4 t80 -103.03 161.86 13.41 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.147 . . . . 10.0 111.018 169.785 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -56.51 -34.84 67.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 10.0 109.312 -170.578 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 19.8 mmt -72.48 -46.4 55.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 10.0 110.992 -177.777 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 177.38 -179.43 0.22 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 10.0 110.005 -177.415 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 1.24 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 41.0 t -58.96 107.27 0.51 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 10.0 108.275 175.217 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 86.0 t80 -79.47 97.11 6.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 10.0 110.998 168.651 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . 0.452 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 86.8 m -85.31 155.34 21.39 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 10.0 108.295 -172.702 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -133.65 120.67 20.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 10.0 110.334 -162.546 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 80.86 67.42 1.55 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.523 1.139 . . . . 10.0 111.037 175.736 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.408 ' HG ' ' HB2' ' A' ' 30' ' ' ALA . 5.3 mp -95.65 158.93 33.62 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.483 0.754 . . . . 10.0 109.296 176.904 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 153.85 41.95 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.538 1.81 . . . . 10.0 111.04 159.722 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 11.1 pt-20 -66.39 -23.16 66.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 10.0 110.319 -162.918 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 24.6 p-10 -70.63 -31.07 67.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 10.0 109.305 -172.102 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -87.35 77.21 8.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 10.0 109.311 -175.941 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.8 151.13 26.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 10.0 109.309 -169.634 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 11.8 m -130.23 162.03 38.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 10.0 109.297 -177.411 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 19.6 t -94.11 153.56 18.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.434 1.083 . . . . 10.0 109.975 162.903 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -130.97 32.5 4.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.107 . . . . 10.0 109.292 160.707 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.5 p -127.0 31.88 5.2 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.495 1.122 . . . . 10.0 109.987 -164.764 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 57.2 55.37 5.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 10.0 109.303 162.759 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 26.0 m 62.34 82.6 0.17 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 10.0 110.347 170.953 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 10.1 p30 -102.75 -9.04 20.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 10.0 109.279 165.513 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 2.6 mp . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 10.0 109.334 -177.961 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 87.5 tttt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.311 -0.626 . . . . 10.0 109.311 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 5.3 m-20 -145.23 150.96 37.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 10.0 109.266 -179.342 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 159.46 -161.58 32.26 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.517 1.136 . . . . 10.0 110.983 -179.308 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 11.4 m-85 -98.23 118.43 63.57 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.49 0.759 . . . . 10.0 110.97 176.092 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 135.56 19.29 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.509 1.794 . . . . 10.0 111.017 176.849 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 29.2 m -141.19 141.72 30.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 10.0 109.286 171.722 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -166.12 -74.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 10.0 109.283 175.421 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 58.4 p -87.58 -31.86 19.63 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.459 1.099 . . . . 10.0 109.991 -176.248 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 2.0 ptpt -73.85 -24.91 59.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 10.0 109.301 -175.541 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 79.71 -75.99 2.06 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.505 1.128 . . . . 10.0 110.957 179.573 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -110.0 71.81 0.77 Allowed 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.315 -0.994 . . . . 10.0 108.315 -174.287 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 70.0 177.66 0.26 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 10.0 109.316 161.943 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -121.79 121.23 36.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 10.0 109.323 160.35 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 37.8 m -75.59 81.64 2.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 10.0 110.008 -172.47 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 17.0 p -60.88 143.72 54.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.103 . . . . 10.0 108.342 177.058 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 3.7 p -103.37 -11.29 9.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.134 . . . . 10.0 109.296 178.921 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -165.79 162.09 18.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 10.0 109.326 -171.14 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 71.4 m-80 -71.76 -42.44 67.21 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 10.0 109.317 -174.635 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 6.8 p30 -63.27 -34.59 78.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 10.0 109.315 178.709 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 50.0 t80 -72.27 -34.59 68.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 10.0 110.997 -176.904 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.413 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 8.5 t -66.04 -51.38 58.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 10.0 108.276 170.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 37.9 t70 -57.38 -49.19 76.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.566 1.166 . . . . 10.0 109.326 -162.691 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 3.7 p-10 -69.32 -30.32 68.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 10.0 109.3 -175.157 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 53.5 tt0 -80.17 -23.37 41.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 10.0 110.329 -174.733 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 0.975 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 85.9 m -70.48 -53.78 14.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 10.0 108.32 174.058 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.5 ptpt -81.22 -7.35 59.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 10.0 109.361 -170.035 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 4.9 tmm? -47.8 -36.5 11.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.116 . . . . 10.0 111.013 166.958 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 38.6 ttmt -146.01 -64.04 0.31 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.105 . . . . 10.0 109.259 -174.314 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 23.4 mtpt -78.98 -53.12 7.36 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.112 . . . . 10.0 109.269 -151.694 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . 0.408 ' HB1' ' O ' ' A' ' 43' ' ' GLU . . . -124.63 -173.27 2.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 10.0 109.311 -151.637 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 51.7 m -84.82 -30.74 24.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 10.0 109.953 176.559 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 173.17 -149.07 10.86 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.487 1.117 . . . . 10.0 110.989 -177.858 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 143.43 -162.41 27.63 Favored Glycine 0 CA--C 1.53 1.015 0 N-CA-C 110.978 -0.849 . . . . 10.0 110.978 162.938 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 55.5 m-70 -141.49 166.96 23.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 0.784 . . . . 10.0 109.609 -164.902 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 43.9 t -103.25 99.5 9.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 10.0 108.294 -171.43 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 6.0 t80 -117.6 134.83 54.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 10.0 111.033 -175.705 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' ALA . . . . . 0.446 ' O ' ' C ' ' A' ' 38' ' ' MET . . . 45.44 62.83 2.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 10.0 109.335 -177.475 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' MET . . . . . 0.446 ' C ' ' O ' ' A' ' 37' ' ' ALA . 19.9 ptt? 31.46 48.65 0.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 10.0 111.01 -176.274 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 49.9 m -151.84 133.81 14.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 10.0 110.018 175.6 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.975 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 48.9 t -71.89 96.35 1.67 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 10.0 108.296 -175.51 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 65.5 t80 -75.85 92.94 3.11 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.13 . . . . 10.0 110.957 173.784 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . 0.59 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 98.7 m -86.69 148.63 25.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 10.0 108.313 -172.124 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . 0.408 ' O ' ' HB1' ' A' ' 30' ' ' ALA . 96.7 mt-10 -119.25 129.65 55.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 10.0 110.285 -168.566 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 79.35 57.39 3.16 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.588 1.18 . . . . 10.0 111.044 179.787 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 21.5 mt -87.83 155.96 52.8 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.496 0.762 . . . . 10.0 109.288 -174.748 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 152.41 40.55 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.508 1.793 . . . . 10.0 110.966 176.308 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -75.9 -18.71 59.28 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 10.0 110.296 -165.038 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 3.8 p-10 -86.32 -10.08 55.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.101 . . . . 10.0 109.275 -172.936 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -83.8 139.68 32.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 10.0 109.344 -177.185 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 13.8 tmtt? -82.57 128.31 34.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.088 . . . . 10.0 109.316 171.107 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 12.2 m -133.24 158.16 42.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 10.0 109.301 -175.441 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 11.6 t -111.74 149.46 31.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.552 1.158 . . . . 10.0 109.97 164.87 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.1 p-10 -141.32 48.56 1.66 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.532 1.145 . . . . 10.0 109.28 171.081 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 16.3 p -130.31 33.67 4.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 10.0 110.016 -161.267 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 55.38 50.78 14.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.556 1.16 . . . . 10.0 109.338 175.044 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 96.5 m 59.72 70.72 0.62 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 10.0 110.37 167.313 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 8.4 p30 -84.8 -20.02 31.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 10.0 109.308 163.4 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 59.4 mt . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 10.0 109.329 176.937 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 13.6 ptmt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.308 -0.627 . . . . 10.0 109.308 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -145.27 148.16 33.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 10.0 109.31 179.146 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 157.66 -157.67 28.37 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.517 1.136 . . . . 10.0 111.012 -179.778 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 4.4 m-85 -100.89 109.91 59.39 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.47 0.747 . . . . 10.0 111.003 174.605 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 154.99 42.8 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.518 1.799 . . . . 10.0 111.036 -173.616 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 m -127.65 142.65 43.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 10.0 109.269 177.764 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -179.9 -71.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 10.0 109.324 167.864 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.6 p -80.73 -15.62 56.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 10.0 109.998 -149.209 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.473 ' HZ1' ' H ' ' A' ' 14' ' ' SER . 0.0 OUTLIER -123.57 16.49 9.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 10.0 109.309 174.826 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 85.22 -66.18 3.88 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.481 1.113 . . . . 10.0 111.031 -179.091 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 85.1 m -122.14 117.48 26.36 Favored 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 108.309 -0.997 . . . . 10.0 108.309 -176.584 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 24.0 mmtm 75.82 110.45 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 10.0 109.288 152.779 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 9.2 mp -67.63 109.93 3.5 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.505 1.128 . . . . 10.0 109.315 158.686 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.473 ' H ' ' HZ1' ' A' ' 9' ' ' LYS . 68.7 m -112.67 108.79 17.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 10.0 109.974 -168.556 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.7 p -68.24 154.89 40.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 10.0 108.291 174.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 27.8 m -129.53 17.28 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 10.0 109.309 176.332 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -169.47 154.91 5.9 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 10.0 109.296 -178.828 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 66.9 m-80 -62.08 -41.21 97.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.514 1.134 . . . . 10.0 109.275 -162.368 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.3 p30 -81.31 -25.45 36.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.474 1.108 . . . . 10.0 109.266 -172.293 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 52.9 t80 -61.52 -34.48 75.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 10.0 111.007 -158.514 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.403 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 44.8 t -59.45 -44.23 92.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 10.0 108.269 -176.515 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 27.1 t70 -61.17 -50.91 71.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 10.0 109.272 -164.511 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.5 p-10 -68.11 -39.06 82.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 10.0 109.321 179.445 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 62.8 tt0 -58.58 -36.7 74.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 10.0 110.315 -178.437 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 1.05 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 78.0 m -83.13 -51.71 7.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 10.0 108.294 -174.527 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 9.1 ptmm? -72.29 -24.43 61.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.111 . . . . 10.0 109.257 -160.601 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 20.2 ptt? -62.88 -25.39 68.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 10.0 110.996 -171.744 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.43 -57.39 0.09 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 10.0 109.327 -172.381 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 60.0 mmtt -62.07 -51.97 65.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 10.0 109.344 -162.443 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -137.79 -176.82 4.55 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.508 1.13 . . . . 10.0 109.301 -160.741 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 48.2 t -80.47 -36.25 33.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 10.0 110.005 174.426 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -156.43 -164.69 13.69 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.54 1.15 . . . . 10.0 110.949 178.718 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 174.19 163.88 28.29 Favored Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.012 -0.835 . . . . 10.0 111.012 175.796 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 69.1 t60 -143.57 150.07 38.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 0.745 . . . . 10.0 109.572 174.263 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 52.8 t -84.2 87.5 7.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 10.0 108.314 -171.335 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 79.1 t80 -67.1 151.0 48.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 10.0 110.969 162.204 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -58.52 -40.89 84.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 10.0 109.32 -160.353 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -73.96 -40.7 62.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.434 1.084 . . . . 10.0 110.949 -170.733 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.9 m -173.72 169.09 4.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.146 . . . . 10.0 109.995 -175.121 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 1.05 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 20.2 t -67.19 107.51 2.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 10.0 108.282 -173.091 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 74.7 t80 -79.08 97.89 6.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 10.0 111.03 170.171 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . 0.526 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 84.5 m -87.4 147.46 25.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 10.0 108.271 -175.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 44.9 mt-10 -128.63 123.75 34.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 10.0 110.307 -167.284 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 85.09 44.66 6.21 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.498 1.124 . . . . 10.0 111.022 -176.688 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 22.9 mt -73.64 157.66 87.29 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.533 0.784 . . . . 10.0 109.268 171.178 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 156.63 42.89 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.518 1.799 . . . . 10.0 111.002 167.95 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 46.8 mt-10 -71.33 -20.91 62.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 10.0 110.31 -166.701 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 19.1 p30 -82.68 -9.92 59.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 1.14 . . . . 10.0 109.283 -173.219 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -76.09 149.0 37.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 10.0 109.312 -176.854 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 29.4 tptp -101.44 124.29 46.87 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 10.0 109.324 -179.894 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 2.4 m -129.87 170.33 19.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 10.0 109.284 -179.073 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 15.3 t -114.44 156.36 24.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 10.0 109.993 144.79 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 43.9 p-10 -145.23 33.34 1.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 10.0 109.331 172.277 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 10.9 p -145.43 61.7 1.28 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 10.0 109.985 -172.517 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.64 48.27 16.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 10.0 109.291 178.93 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 57' ' ' ASN . 3.1 m 74.89 -74.24 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 10.0 110.404 168.074 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 56' ' ' THR . 7.8 p30 33.7 42.34 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 10.0 109.266 -168.1 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 8.4 mt . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 10.0 109.334 177.414 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 29.7 tptt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.316 -0.624 . . . . 10.0 109.316 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -149.23 142.53 25.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 10.0 109.369 -178.538 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 153.65 -141.25 8.15 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.51 1.131 . . . . 10.0 110.997 179.788 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 9.2 m-85 -108.05 102.87 47.92 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.514 0.773 . . . . 10.0 110.999 -178.662 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 149.42 36.75 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.45 1.763 . . . . 10.0 111.016 -167.333 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 1.9 p -143.88 124.69 9.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.446 1.091 . . . . 10.0 109.327 174.074 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -170.3 -73.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.11 . . . . 10.0 109.289 173.222 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.9 p -81.7 -21.36 38.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 10.0 109.984 -175.676 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.6 -12.46 27.42 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 10.0 109.305 -172.328 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 84.81 -67.74 3.63 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.537 1.148 . . . . 10.0 110.972 167.198 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 96.7 m -135.63 54.73 1.9 Allowed 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.268 -1.012 . . . . 10.0 108.268 -177.171 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 70.65 165.26 0.28 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 10.0 109.251 167.912 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 11.1 mp -74.64 -32.31 62.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.584 1.177 . . . . 10.0 109.304 164.452 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.436 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 1.4 m 72.46 -54.7 0.68 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 10.0 110.0 -172.174 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.436 ' SG ' ' O ' ' A' ' 14' ' ' SER . 0.6 OUTLIER 74.12 134.64 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.449 1.093 . . . . 10.0 108.263 160.127 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 6.6 p -135.38 14.97 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 10.0 109.276 177.666 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -165.65 150.0 8.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 10.0 109.337 -173.577 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 23.0 m120 -74.25 -43.92 55.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 10.0 109.312 -168.756 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 6.4 p30 -64.12 -36.24 83.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 10.0 109.282 -179.698 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 68.1 t80 -64.42 -33.46 75.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 10.0 110.971 -173.61 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.564 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 12.5 t -76.3 -58.61 3.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 10.0 108.31 172.292 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 25.4 t0 -60.43 -42.35 95.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 10.0 109.28 -158.717 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.0 p30 -60.3 -32.58 71.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.118 . . . . 10.0 109.336 -174.498 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 36.2 tt0 -88.75 -27.57 21.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 10.0 110.301 -175.248 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 0.733 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 97.2 m -62.23 -55.11 31.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.153 . . . . 10.0 108.298 172.665 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -75.2 -15.31 60.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 10.0 109.31 -168.825 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 53.1 ttm -50.59 -48.9 57.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 10.0 110.962 -174.03 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 19.6 pttp -172.14 -44.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.147 . . . . 10.0 109.267 -170.171 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 3.4 mmpt? -53.92 -45.42 71.17 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.54 1.15 . . . . 10.0 109.292 -177.288 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -143.28 -179.13 6.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 10.0 109.299 -163.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 19.4 m -82.3 -30.71 30.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 10.0 110.011 175.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 160.21 -173.12 36.79 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.545 1.153 . . . . 10.0 110.997 -175.424 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 154.35 -151.14 22.86 Favored Glycine 0 CA--C 1.531 1.05 0 N-CA-C 110.977 -0.849 . . . . 10.0 110.977 169.822 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 31.3 t60 -145.42 153.42 41.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.559 0.799 . . . . 10.0 109.569 -154.376 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 35.1 t -90.84 99.09 12.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 10.0 108.319 177.645 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 67.2 t80 -116.45 128.25 55.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 10.0 110.976 -171.335 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 43.97 52.17 6.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 10.0 109.304 172.773 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 9.5 tpt 56.98 39.81 29.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 10.0 110.983 173.354 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 74.9 m -156.68 145.19 19.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 10.0 110.015 165.188 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.733 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 35.4 t -78.41 99.29 6.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 10.0 108.289 -176.908 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 71.6 t80 -78.55 95.96 5.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.107 . . . . 10.0 111.018 176.355 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . 0.635 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 83.5 m -96.58 154.12 17.46 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.111 . . . . 10.0 108.264 -179.641 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 44.7 mt-10 -129.89 132.44 46.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.132 . . . . 10.0 110.316 -171.847 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 88.1 57.55 1.89 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.444 1.09 . . . . 10.0 111.02 179.656 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -89.03 158.3 47.22 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.542 0.79 . . . . 10.0 109.331 -178.747 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 156.34 42.77 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.521 1.801 . . . . 10.0 110.955 160.615 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 55.4 mm-40 -64.3 -31.45 72.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 10.0 110.303 -172.274 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 19.8 p30 -73.65 -19.41 60.85 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.541 1.151 . . . . 10.0 109.279 -172.497 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -86.1 93.24 8.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.127 . . . . 10.0 109.301 178.4 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 14.9 tmtt? -60.57 136.56 58.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 10.0 109.306 -177.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 4.5 m -120.89 145.54 27.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 10.0 109.3 177.108 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 4.0 t -82.55 160.9 22.47 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.513 1.133 . . . . 10.0 110.018 157.423 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 36.7 p-10 -147.25 34.71 0.89 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.477 1.111 . . . . 10.0 109.314 -179.455 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 10.9 p -161.45 71.12 0.37 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 10.0 110.009 -178.094 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 54.47 57.65 5.61 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 10.0 109.271 168.35 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.404 ' O ' ' C ' ' A' ' 57' ' ' ASN . 2.1 m 76.82 -69.94 0.14 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 10.0 110.37 169.913 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' ASN . . . . . 0.404 ' C ' ' O ' ' A' ' 56' ' ' THR . 6.8 p30 33.01 50.12 0.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 1.098 . . . . 10.0 109.3 -167.033 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 10.0 109.34 176.178 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 32.5 ttmt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.308 -0.627 . . . . 10.0 109.308 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -150.44 126.75 10.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 10.0 109.304 176.131 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 178.98 -158.59 22.88 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.475 1.11 . . . . 10.0 110.988 -168.452 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 83.0 m-85 -120.52 95.73 49.0 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.501 0.765 . . . . 10.0 111.01 -179.1 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 139.09 24.07 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.52 1.8 . . . . 10.0 111.026 -172.519 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 26.9 m -135.35 140.12 45.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 10.0 109.307 154.635 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -165.64 -73.53 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 10.0 109.289 177.074 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 89.1 p -82.47 -30.66 29.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 10.0 110.026 -178.395 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.44 -14.17 59.76 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 10.0 109.291 177.359 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 85.63 -66.38 3.78 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.526 1.141 . . . . 10.0 111.002 171.698 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 80.5 m -134.55 168.04 19.69 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 108.314 -0.995 . . . . 10.0 108.314 173.144 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -74.94 155.43 37.43 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 10.0 109.311 -168.65 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.0 mm? -88.14 -18.51 28.63 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.45 1.094 . . . . 10.0 109.318 -167.388 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 28.6 m 56.15 84.54 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 10.0 110.037 -175.059 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.5 p -63.76 149.58 46.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 10.0 108.317 -179.725 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.4 t -127.56 17.76 3.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.106 . . . . 10.0 109.292 168.347 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -163.49 154.67 16.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 10.0 109.284 -175.649 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 26.5 m120 -77.14 -48.47 17.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 10.0 109.285 -170.523 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 17.1 p-10 -64.2 -34.85 79.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 10.0 109.277 -176.07 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 69.2 t80 -59.49 -41.34 89.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 10.0 110.97 -178.598 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 35.1 t -72.44 -51.16 21.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 10.0 108.297 178.718 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 15.3 t70 -52.62 -58.37 7.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 10.0 109.262 -168.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.0 p30 -63.58 -33.74 76.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.575 1.172 . . . . 10.0 109.353 -172.701 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 18.7 tt0 -72.63 -29.15 63.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 10.0 110.31 -173.88 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 0.716 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 97.6 m -78.47 -54.07 6.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 10.0 108.293 178.805 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -75.14 -20.87 59.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 10.0 109.313 -158.246 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 23.0 ptt? -63.21 -27.21 69.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 10.0 111.015 -172.123 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.8 tmtp? -159.63 -56.51 0.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 10.0 109.286 -170.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 58.3 mmtt -59.24 -45.77 90.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 10.0 109.296 -165.876 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -140.3 -179.37 5.96 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.491 1.119 . . . . 10.0 109.309 -164.144 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 78.3 p -83.34 -35.88 24.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 10.0 109.992 170.421 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -150.47 -173.57 20.77 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.498 1.124 . . . . 10.0 111.024 -179.426 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 176.65 158.77 20.84 Favored Glycine 0 CA--C 1.53 0.999 0 N-CA-C 110.978 -0.849 . . . . 10.0 110.978 176.096 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 88.4 m-70 -144.55 157.48 44.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 0.78 . . . . 10.0 109.581 176.175 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 49.4 t -87.93 99.19 11.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 10.0 108.375 -174.645 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 38.0 t80 -79.41 158.18 27.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 10.0 110.992 168.827 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -54.81 -37.3 65.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 10.0 109.285 -164.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -74.6 -41.54 60.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 1.143 . . . . 10.0 110.976 -174.082 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 m -179.62 174.24 0.98 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 10.0 109.982 -165.248 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.716 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 44.2 t -68.22 115.87 8.18 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.542 1.151 . . . . 10.0 108.274 -178.316 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 27.2 t80 -96.59 99.93 11.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 10.0 111.016 174.583 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 79.6 m -83.36 148.23 27.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 10.0 108.305 -178.097 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.9 mt-10 -136.27 137.22 40.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 10.0 110.297 -166.253 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 70.43 68.71 1.56 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.447 1.092 . . . . 10.0 111.002 -170.838 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 16.7 mt -98.48 156.29 35.87 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.504 0.767 . . . . 10.0 109.28 -178.552 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 154.31 42.28 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.479 1.778 . . . . 10.0 111.006 162.506 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -80.04 -14.94 58.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 10.0 110.306 -164.394 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 28.3 p-10 -71.83 -25.61 62.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 10.0 109.321 -175.119 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -82.96 121.42 26.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.556 1.16 . . . . 10.0 109.316 -178.599 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -76.53 149.42 36.69 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 10.0 109.256 174.693 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 12.1 m -135.46 147.57 28.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 10.0 109.316 -169.397 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 4.9 t -82.78 153.72 25.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.564 1.165 . . . . 10.0 110.011 159.027 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.8 p-10 -152.85 38.35 0.52 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 10.0 109.331 174.573 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.5 p -153.01 62.83 0.78 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 1.106 . . . . 10.0 109.98 -174.727 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.47 55.34 6.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 10.0 109.331 173.051 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 3.8 m 78.54 -69.08 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 10.0 110.382 166.882 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 3.9 p-10 36.25 42.17 0.17 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 10.0 109.3 -169.094 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 3.2 mt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 10.0 109.288 -172.273 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 40.7 tptt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 -146.95 144.45 29.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 10.0 109.304 -176.796 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 151.25 -152.5 24.29 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.545 1.153 . . . . 10.0 110.994 -179.241 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 8.2 m-85 -100.93 115.89 64.73 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.48 0.753 . . . . 10.0 110.991 178.886 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 139.91 24.84 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.497 1.788 . . . . 10.0 111.034 -178.759 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 1.5 m -145.62 97.44 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 10.0 109.296 -170.663 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -159.62 -71.14 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 10.0 109.336 179.082 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 68.2 p -75.76 -30.27 59.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.125 . . . . 10.0 109.977 -177.755 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.13 -21.82 19.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.125 . . . . 10.0 109.326 -175.834 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 76.89 -75.65 1.68 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.53 1.144 . . . . 10.0 111.002 177.72 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 11.6 m -112.52 57.5 0.65 Allowed 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.337 -0.986 . . . . 10.0 108.337 -171.665 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.1 mptt 59.54 -174.71 0.1 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 10.0 109.316 174.747 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -141.89 149.81 40.72 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.508 1.13 . . . . 10.0 109.292 161.175 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 77.5 p -88.08 102.7 15.03 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.507 1.129 . . . . 10.0 110.013 -172.248 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.0 p -64.8 141.06 58.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 10.0 108.29 178.262 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 48.9 t -97.69 -19.14 6.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 10.0 109.323 -179.944 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -170.32 163.39 8.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 10.0 109.277 -166.868 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 70.7 m-20 -60.85 -46.75 89.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 10.0 109.297 -174.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 10.7 p-10 -65.15 -35.85 82.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 10.0 109.287 -177.29 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 30.9 t80 -65.27 -35.23 80.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 10.0 111.047 -174.846 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 26.1 t -73.02 -55.82 5.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 10.0 108.334 173.22 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 37.4 t0 -60.48 -46.99 88.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.163 . . . . 10.0 109.301 -161.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -63.31 -30.72 71.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 10.0 109.241 -175.737 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 51.6 tt0 -80.31 -35.49 35.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 10.0 110.332 -175.93 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 1.031 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 84.9 m -69.53 -49.36 55.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 10.0 108.309 179.848 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.9 ptpt -71.61 -17.01 62.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 10.0 109.327 -170.059 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 27.1 ttm -50.19 -41.39 49.46 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 10.0 110.974 179.239 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.6 tmmt? -165.1 -52.72 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 10.0 109.317 -164.953 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 3.9 mmpt? -57.68 -44.13 85.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 10.0 109.276 -168.641 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . 0.412 ' HB2' ' HG ' ' A' ' 45' ' ' LEU . . . -143.39 -179.16 6.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 10.0 109.3 -160.847 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 49.6 m -84.44 -34.77 23.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 10.0 109.996 170.201 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -154.8 -170.31 20.38 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.493 1.121 . . . . 10.0 111.025 178.869 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -175.03 168.1 40.53 Favored Glycine 0 CA--C 1.53 0.969 0 N-CA-C 111.003 -0.839 . . . . 10.0 111.003 174.082 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 61.9 t-80 -142.77 157.69 44.38 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.476 0.75 . . . . 10.0 109.571 172.712 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 49.5 t -88.49 105.24 17.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 10.0 108.276 -173.76 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 56.0 t80 -90.67 156.57 18.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 10.0 111.03 166.308 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -55.36 -37.88 68.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 10.0 109.311 -163.372 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 84.6 mmm -79.08 -43.03 24.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 10.0 111.037 -172.141 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 46.8 m -166.07 166.27 17.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 10.0 109.985 -166.62 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 1.031 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 38.8 t -64.27 111.22 2.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 10.0 108.259 175.121 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 87.8 t80 -87.35 98.09 11.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 10.0 111.057 174.062 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 91.6 m -87.17 153.2 21.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 10.0 108.308 -172.013 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.7 mt-10 -137.26 125.94 23.83 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 10.0 110.281 -163.926 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 78.42 67.12 1.65 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.446 1.091 . . . . 10.0 111.012 179.047 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.412 ' HG ' ' HB2' ' A' ' 30' ' ' ALA . 5.5 mp -97.57 160.52 28.5 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.511 0.771 . . . . 10.0 109.348 177.199 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 153.48 42.21 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.493 1.786 . . . . 10.0 110.999 157.836 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -70.23 -19.24 63.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 10.0 110.29 -164.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.4 p-10 -70.04 -26.7 64.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.101 . . . . 10.0 109.308 -176.564 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -85.67 99.12 11.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 10.0 109.302 179.254 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 15.0 tmtt? -67.52 137.11 55.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 10.0 109.302 -177.694 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 6.2 m -127.84 150.27 33.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 10.0 109.267 175.908 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 26.9 t -90.94 147.03 23.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.154 . . . . 10.0 110.019 165.189 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 25.7 p-10 -128.97 31.97 4.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 10.0 109.301 163.011 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.3 p -122.55 47.7 1.89 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 10.0 109.986 -163.922 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 57.38 44.2 22.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 10.0 109.254 164.926 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 62.1 m 55.72 68.38 0.87 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 10.0 110.395 171.062 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 8.6 p30 -85.83 -22.74 27.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 10.0 109.286 179.577 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 48.9 mt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.115 . . . . 10.0 109.273 167.683 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 46.0 tttp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.313 -0.625 . . . . 10.0 109.313 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 18.4 m-20 -152.35 154.23 35.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 10.0 109.247 -169.183 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 133.95 -133.3 6.82 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.555 1.159 . . . . 10.0 110.996 172.076 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 72.8 m-85 -112.75 104.83 56.04 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.519 0.776 . . . . 10.0 111.0 -170.589 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 144.96 31.08 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.493 1.786 . . . . 10.0 110.983 -169.213 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -142.49 134.97 26.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 10.0 109.296 174.86 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -169.1 -68.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.149 . . . . 10.0 109.316 164.227 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.0 p -74.41 -34.99 63.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 10.0 110.017 -179.682 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -85.4 -18.64 33.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 10.0 109.248 -177.096 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 86.05 -65.48 3.87 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.497 1.123 . . . . 10.0 110.979 170.641 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 8.6 m -125.0 169.97 11.59 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.299 -1.0 . . . . 10.0 108.299 -173.206 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.446 ' HD2' HG23 ' A' ' 56' ' ' THR . 0.0 OUTLIER -52.21 139.38 23.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 10.0 109.273 -177.079 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.9 pp -104.74 129.09 53.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 10.0 109.289 -177.096 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 80.2 p -84.28 86.39 7.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 10.0 110.023 -173.689 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.6 p -65.35 146.76 54.51 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.514 1.134 . . . . 10.0 108.307 173.17 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.4 t -126.59 15.88 3.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 10.0 109.307 176.592 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -166.1 151.04 8.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 10.0 109.288 -176.617 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 23.4 m120 -71.25 -45.53 63.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 10.0 109.272 -171.737 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.1 p30 -64.37 -29.77 70.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 10.0 109.297 -177.808 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 71.8 t80 -78.68 -13.37 59.85 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.55 1.156 . . . . 10.0 110.977 -173.709 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 17.8 t -90.34 -53.44 4.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 10.0 108.293 168.152 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 39.2 t0 -62.3 -35.71 79.88 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.128 . . . . 10.0 109.298 -164.812 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 27.0 p-10 -64.25 -35.99 82.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 10.0 109.321 -177.888 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 51.8 tt0 -77.38 -34.94 54.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 10.0 110.309 -178.349 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 73.5 m -63.29 -55.75 22.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.107 . . . . 10.0 108.285 178.294 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -73.5 -16.46 61.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 10.0 109.342 -168.161 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 11.9 ttm -48.06 -49.53 31.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 10.0 111.014 178.157 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -171.74 -47.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 10.0 109.305 -160.132 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 12.1 mmpt? -54.11 -46.87 72.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.529 1.143 . . . . 10.0 109.287 -174.009 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . 0.458 ' HB2' ' HG ' ' A' ' 45' ' ' LEU . . . -147.86 -179.4 6.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 10.0 109.29 -163.421 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 20.6 m -74.76 -34.51 62.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.436 1.085 . . . . 10.0 109.997 171.059 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 174.62 -171.98 45.03 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.45 1.094 . . . . 10.0 110.973 179.154 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 169.7 -162.68 36.16 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 111.044 -0.822 . . . . 10.0 111.044 174.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -153.71 162.58 41.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 0.788 . . . . 10.0 109.621 -172.117 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 53.9 t -85.69 101.0 12.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 10.0 108.282 -173.623 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 47.2 t80 -75.73 156.97 34.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.155 . . . . 10.0 110.98 166.313 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -54.87 -39.26 68.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.568 1.167 . . . . 10.0 109.326 -161.174 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 38.4 mtm -78.95 -38.48 37.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 10.0 110.97 -171.648 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.6 m -175.86 170.78 2.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 10.0 109.99 -166.31 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 25.3 t -69.05 117.36 10.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 10.0 108.293 -175.952 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 74.7 t80 -96.96 120.13 36.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 10.0 110.995 171.844 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 77.8 m -109.39 153.8 23.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 10.0 108.279 179.229 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 11.1 tt0 -137.45 134.11 35.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 10.0 110.273 -173.619 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 85.05 67.76 1.4 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.481 1.113 . . . . 10.0 111.028 179.508 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.458 ' HG ' ' HB2' ' A' ' 30' ' ' ALA . 5.0 mp -105.47 157.12 35.19 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.459 0.741 . . . . 10.0 109.314 179.132 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 158.74 42.17 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.496 1.787 . . . . 10.0 111.017 161.729 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -76.53 -13.38 60.09 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 10.0 110.334 -163.604 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 26.5 p-10 -74.76 -23.7 58.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 10.0 109.286 -176.936 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.91 129.14 34.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 10.0 109.282 -176.147 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -85.93 129.99 34.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 10.0 109.309 -178.135 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.5 m -128.61 162.41 35.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 10.0 109.327 -179.778 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 13.3 t -94.82 149.05 21.66 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 10.0 109.981 152.179 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 32.9 p-10 -140.46 31.74 1.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 10.0 109.363 169.637 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.6 p -149.77 55.84 0.96 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.557 1.161 . . . . 10.0 110.024 -174.491 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 57.96 58.22 3.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 10.0 109.304 174.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.446 HG23 ' HD2' ' A' ' 12' ' ' LYS . 9.4 m 77.57 -72.61 0.09 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 10.0 110.406 161.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 56' ' ' THR . 4.0 p-10 37.21 37.6 0.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.568 1.168 . . . . 10.0 109.293 -175.577 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 6.5 mt . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.423 1.077 . . . . 10.0 109.321 178.182 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.316 -0.624 . . . . 10.0 109.316 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.7 m-20 -144.62 154.59 42.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 10.0 109.271 -175.2 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 147.08 -159.75 28.09 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.474 1.109 . . . . 10.0 111.02 176.362 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 4.7 m-85 -95.62 119.08 65.71 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.527 0.781 . . . . 10.0 110.982 176.849 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 133.14 16.27 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.5 1.789 . . . . 10.0 110.975 -176.313 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 1.5 m -139.48 85.2 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.544 1.153 . . . . 10.0 109.31 -174.227 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -159.52 -68.05 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 10.0 109.328 -178.608 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 93.6 p -66.46 -40.4 89.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 10.0 109.958 -173.927 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.78 -21.88 20.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 10.0 109.341 178.637 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 94.04 -69.06 1.39 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.52 1.137 . . . . 10.0 110.977 -177.12 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 56.4 m -133.15 81.49 1.94 Allowed 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.293 -1.003 . . . . 10.0 108.293 -170.341 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 27.3 mmtm 75.78 166.07 0.27 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.117 . . . . 10.0 109.336 150.918 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -146.15 146.98 31.05 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 10.0 109.285 157.717 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 43.4 t -86.69 -18.99 29.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 10.0 109.959 -171.35 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER 70.27 140.72 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.12 . . . . 10.0 108.31 -169.773 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.7 p -96.82 -12.16 8.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 10.0 109.321 -178.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -160.77 157.9 27.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 10.0 109.25 -177.289 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 66.7 m-80 -58.32 -39.25 78.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 10.0 109.283 -169.781 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.5 p-10 -75.15 -29.91 60.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 10.0 109.302 -174.879 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 63.1 t80 -57.33 -36.82 71.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 10.0 110.988 -160.906 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 34.2 t -56.93 -46.21 82.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 10.0 108.277 -176.515 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 45.8 t0 -62.87 -49.53 74.47 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 10.0 109.285 -164.345 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.8 p-10 -69.7 -36.07 75.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 10.0 109.3 -178.892 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 23.0 tm0? -64.45 -32.14 73.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.114 . . . . 10.0 110.304 -179.256 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 0.651 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 77.8 m -77.67 -53.4 7.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 10.0 108.294 -179.781 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -73.64 -21.97 60.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 10.0 109.335 -159.332 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 21.0 ptt? -62.84 -24.6 67.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.098 . . . . 10.0 111.03 -175.046 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 28.6 tptp -149.25 -61.67 0.22 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 10.0 109.282 -172.486 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.3 mmtp -67.6 -49.25 64.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 10.0 109.316 -161.475 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -134.25 -175.75 3.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 10.0 109.295 -153.863 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 46.4 t -87.9 -35.19 17.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 10.0 110.02 169.685 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -155.4 -169.63 20.04 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.494 1.121 . . . . 10.0 110.975 178.274 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -177.07 168.79 40.85 Favored Glycine 0 CA--C 1.53 1.029 0 N-CA-C 110.974 -0.85 . . . . 10.0 110.974 172.884 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 33.2 p80 -146.66 150.68 35.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 0.759 . . . . 10.0 109.605 171.314 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 46.6 t -82.57 88.8 6.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.098 . . . . 10.0 108.297 -176.02 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 52.3 t80 -74.13 155.98 37.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 10.0 111.003 169.128 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -57.63 -37.27 73.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 10.0 109.337 -162.445 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 73.7 mmm -76.93 -38.12 54.01 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 10.0 111.043 -172.616 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.5 m -175.88 165.07 2.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 1.155 . . . . 10.0 110.015 -172.723 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.651 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 13.4 t -61.37 107.47 0.78 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 10.0 108.305 176.801 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 58.3 t80 -85.83 104.99 16.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 10.0 111.016 174.4 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 91.1 m -89.6 154.14 20.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 10.0 108.286 -177.463 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 7.8 tt0 -135.69 121.59 19.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 10.0 110.329 -164.795 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 80.24 65.94 1.7 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.504 1.127 . . . . 10.0 111.003 177.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.6 mp -96.35 157.1 36.08 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.453 0.737 . . . . 10.0 109.307 176.345 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 158.19 42.27 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.51 1.795 . . . . 10.0 111.018 159.732 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 48.7 mt-10 -82.48 -2.63 53.95 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 10.0 110.287 -163.01 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.0 p-10 -74.06 -26.45 60.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 10.0 109.292 175.182 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -85.96 134.27 33.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 10.0 109.282 -178.384 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 10.4 tmtt? -97.95 129.39 44.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 10.0 109.264 -175.541 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 2.8 m -124.64 162.81 25.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.551 1.157 . . . . 10.0 109.283 -176.783 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 13.3 t -112.86 155.79 24.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 10.0 109.982 159.66 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 30.3 p-10 -131.17 28.82 4.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.1 . . . . 10.0 109.318 165.714 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.6 p -122.11 46.88 2.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.1 . . . . 10.0 110.007 -164.844 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 55.89 49.66 15.52 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 10.0 109.275 163.072 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 42.8 m 56.08 59.26 3.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 10.0 110.374 172.12 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 1.4 p30 -82.07 -17.94 44.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.13 . . . . 10.0 109.363 166.135 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 33.1 mt . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 10.0 109.272 165.373 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 13.3 tptp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -145.7 149.59 34.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 10.0 109.324 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 151.82 -161.53 29.32 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.507 1.129 . . . . 10.0 111.007 175.132 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.413 ' HA ' ' HD3' ' A' ' 5' ' ' PRO . 68.4 m-85 -97.99 113.99 64.5 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.513 0.772 . . . . 10.0 110.948 178.822 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' PRO . . . . . 0.413 ' HD3' ' HA ' ' A' ' 4' ' ' TYR . 18.4 Cg_endo -75.01 151.52 39.59 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.507 1.793 . . . . 10.0 110.993 -170.506 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -151.95 129.75 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 10.0 109.274 178.247 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -168.77 -82.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.559 1.162 . . . . 10.0 109.298 178.019 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 93.6 p -85.08 -43.72 13.65 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 10.0 110.005 -160.642 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.7 -11.76 26.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 10.0 109.32 179.796 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 85.21 -77.91 2.05 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.474 1.109 . . . . 10.0 110.986 172.943 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 97.8 m -97.81 76.14 2.44 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 108.291 -1.003 . . . . 10.0 108.291 -163.814 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.2 mmtm 72.95 169.11 0.32 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 10.0 109.304 159.467 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 13.8 mt -97.87 -0.78 44.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 10.0 109.291 176.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.401 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 2.4 t 83.26 -58.7 0.15 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 10.0 110.027 164.362 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 14' ' ' SER . 27.4 p 40.07 85.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 10.0 108.298 -173.309 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 81.5 t -74.08 -16.6 16.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 10.0 109.305 -179.368 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -127.03 154.82 44.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 10.0 109.256 173.935 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 25.6 m120 -65.73 -37.17 85.65 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.53 1.144 . . . . 10.0 109.328 -160.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.5 p30 -78.9 -21.81 46.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 10.0 109.258 -173.147 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 31.0 t80 -68.85 -21.88 64.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 10.0 111.031 -158.741 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.519 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 16.5 t -58.52 -50.92 72.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 10.0 108.296 -179.822 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 35.2 t70 -62.01 -48.91 78.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 10.0 109.279 -159.957 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.8 p-10 -66.55 -34.08 77.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 10.0 109.334 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 14.5 tt0 -74.72 -25.24 58.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.525 1.141 . . . . 10.0 110.3 -175.285 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 1.204 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 99.2 m -80.85 -49.11 11.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 10.0 108.301 179.178 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -75.97 -10.33 59.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 10.0 109.286 -171.342 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 20.5 ttm -47.53 -43.43 24.9 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.145 . . . . 10.0 110.972 169.287 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.2 tmtp? -159.13 -56.26 0.06 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.126 . . . . 10.0 109.325 -161.506 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 22.1 mmtp -64.08 -50.25 69.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 10.0 109.289 -164.564 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -139.28 -170.97 3.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 10.0 109.326 -154.027 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 26.6 p -91.17 -33.81 15.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 10.0 110.011 172.102 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -159.12 -162.46 12.03 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.538 1.149 . . . . 10.0 110.989 178.516 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 175.38 173.71 41.36 Favored Glycine 0 CA--C 1.53 0.983 0 N-CA-C 111.003 -0.839 . . . . 10.0 111.003 171.925 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 41.7 t-80 -142.1 153.25 44.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.453 0.737 . . . . 10.0 109.599 169.052 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 25.1 t -86.71 97.12 10.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.456 1.097 . . . . 10.0 108.28 -176.828 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 23.9 t80 -106.14 133.0 51.54 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.521 1.138 . . . . 10.0 111.037 -176.635 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 42.94 49.33 5.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 10.0 109.303 -177.053 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 1.1 tmm? 54.94 41.51 31.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 10.0 111.006 175.044 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 3.7 m -157.65 148.56 21.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.552 1.157 . . . . 10.0 109.998 169.508 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 1.204 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 48.0 t -82.07 99.71 9.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 10.0 108.293 -166.156 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 86.1 t80 -76.91 96.3 4.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.163 . . . . 10.0 110.983 169.063 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . 0.671 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 93.3 m -88.66 151.54 22.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 10.0 108.312 -172.683 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 46.0 mt-10 -134.25 121.75 21.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.13 . . . . 10.0 110.289 -164.57 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 89.37 56.87 1.84 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.508 1.13 . . . . 10.0 111.037 176.158 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.4 mp -92.09 160.98 34.44 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.422 0.719 . . . . 10.0 109.367 177.181 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 152.69 40.9 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.533 1.807 . . . . 10.0 110.975 159.275 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 9.9 pt-20 -73.25 -15.77 61.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 10.0 110.286 -162.112 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 4.9 p-10 -71.65 -20.98 61.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 10.0 109.327 -176.516 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -80.77 125.51 30.16 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 10.0 109.311 -177.312 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -78.36 120.51 23.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.436 1.085 . . . . 10.0 109.344 179.068 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.0 m -124.82 147.02 29.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.133 . . . . 10.0 109.276 174.832 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 11.7 t -85.76 144.79 27.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 10.0 110.0 164.774 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 23.2 p-10 -116.06 28.0 8.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 10.0 109.292 166.322 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.9 p -126.77 40.84 3.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 10.0 110.006 -169.902 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 58.26 49.96 10.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 10.0 109.283 162.0 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 96.4 m 55.37 70.23 0.65 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 10.0 110.402 170.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 10.5 p30 -83.98 -19.3 34.8 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.524 1.14 . . . . 10.0 109.29 171.8 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 2.7 mp . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 10.0 109.305 176.695 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 37.9 tptt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.316 -0.624 . . . . 10.0 109.316 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -143.83 148.04 34.95 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 10.0 109.327 -179.636 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 150.34 -148.14 19.03 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.535 1.147 . . . . 10.0 111.041 178.549 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 32.5 m-85 -109.45 110.59 59.92 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.503 0.766 . . . . 10.0 110.994 -172.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 160.44 40.06 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.515 1.797 . . . . 10.0 110.995 -173.903 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -141.35 124.88 16.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 10.0 109.297 177.948 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -171.56 -77.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.135 . . . . 10.0 109.292 -173.001 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 5.7 p -75.2 -42.74 54.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 10.0 109.996 -153.472 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.13 9.0 11.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 10.0 109.321 178.338 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 83.58 -74.33 2.54 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.504 1.128 . . . . 10.0 111.03 178.755 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 96.2 m -89.43 71.72 8.03 Favored 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 108.257 -1.016 . . . . 10.0 108.257 -169.304 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 48.3 mmtt 71.42 168.06 0.31 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 10.0 109.259 162.867 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 18.5 mt -90.81 -7.41 52.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 10.0 109.328 174.778 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 4.6 t 78.78 -69.14 0.13 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 10.0 110.028 167.537 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 66.57 134.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 10.0 108.264 -165.584 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 28.6 m -131.57 16.02 1.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 10.0 109.284 172.436 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -168.43 157.89 9.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 10.0 109.297 -177.441 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 18.5 m120 -58.36 -41.94 85.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 10.0 109.333 -161.778 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.2 p30 -82.56 -24.26 34.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 10.0 109.29 -171.354 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 20.1 t80 -60.5 -36.3 78.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 10.0 111.02 -157.173 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.552 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 50.1 t -64.56 -51.22 63.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 10.0 108.343 179.714 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 47.7 t0 -63.95 -46.63 83.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 10.0 109.35 -158.788 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 4.3 p-10 -67.63 -29.36 68.66 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 10.0 109.34 -175.9 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 45.3 tt0 -81.23 -31.67 33.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 10.0 110.316 -177.093 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 0.836 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 74.5 m -74.53 -48.54 26.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 10.0 108.289 179.609 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 7.7 ptmm? -78.26 -7.87 57.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 10.0 109.305 -170.331 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 31.1 ttm -46.53 -43.32 16.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 10.0 110.982 175.675 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 21.6 pttp -171.07 -45.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.148 . . . . 10.0 109.318 -171.634 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 19.5 mmmt -54.69 -49.57 70.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 10.0 109.294 -174.13 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -129.79 177.17 7.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 10.0 109.317 -159.3 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 17.0 m -87.15 -32.87 19.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 10.0 109.993 170.255 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -155.99 -170.22 21.06 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.508 1.13 . . . . 10.0 110.96 177.361 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -173.79 168.66 41.58 Favored Glycine 0 CA--C 1.53 1.013 0 N-CA-C 111.012 -0.835 . . . . 10.0 111.012 171.946 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 49.1 t60 -141.65 144.89 34.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 0.751 . . . . 10.0 109.604 175.946 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 40.8 t -82.84 84.17 7.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 10.0 108.284 -179.674 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 53.7 t80 -75.59 150.78 37.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 10.0 110.993 169.731 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -59.15 -33.09 70.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 10.0 109.29 -162.547 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 10.1 ttt -81.87 -35.27 29.47 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 10.0 111.03 -170.57 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 m -176.09 168.05 2.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.118 . . . . 10.0 110.0 -174.489 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.836 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 24.7 t -66.48 106.5 1.77 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 10.0 108.32 178.478 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 79.8 t80 -86.7 96.11 10.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 10.0 111.022 175.31 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . 0.434 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 95.1 m -85.09 150.68 24.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 10.0 108.307 -176.022 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 41.2 mt-10 -134.52 129.85 35.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 10.0 110.345 -164.48 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 75.04 64.17 2.38 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.499 1.124 . . . . 10.0 110.994 174.349 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.1 mp -95.79 161.26 28.11 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.519 0.776 . . . . 10.0 109.309 178.191 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.08 153.82 41.68 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.548 1.815 . . . . 10.0 110.987 158.888 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 -70.59 -18.58 62.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 10.0 110.286 -163.24 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.1 p-10 -70.66 -26.96 63.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 10.0 109.292 -177.136 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -85.52 97.08 9.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 10.0 109.286 -179.72 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 15.0 tmtt? -64.04 133.51 53.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 10.0 109.329 -179.799 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 7.2 m -130.17 149.5 33.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 10.0 109.277 171.848 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 42.7 t -81.22 140.19 35.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 10.0 110.005 171.266 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 24.5 p-10 -121.26 34.5 5.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 10.0 109.342 171.657 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 33.1 p -126.03 39.7 3.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 10.0 109.994 -169.646 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 55.37 51.58 12.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.099 . . . . 10.0 109.316 172.273 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 81.7 m 54.08 66.68 1.17 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.415 1.072 . . . . 10.0 110.413 174.709 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 21.0 p-10 -68.47 -34.05 75.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.141 . . . . 10.0 109.318 174.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 13.6 mt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.097 . . . . 10.0 109.288 177.589 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 59.3 pttt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.313 -0.625 . . . . 10.0 109.313 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 30.7 m-20 -117.89 154.12 32.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 10.0 109.31 -175.324 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 157.45 -159.11 29.53 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.52 1.137 . . . . 10.0 110.987 175.886 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 28.5 m-85 -104.3 111.48 65.19 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.496 0.762 . . . . 10.0 111.009 178.276 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 137.67 21.92 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.493 1.786 . . . . 10.0 110.991 -173.864 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 20.8 m -132.84 134.36 58.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 10.0 109.346 178.661 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -172.81 -76.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 10.0 109.299 176.746 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 65.7 p -82.05 -32.81 30.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 10.0 110.04 -172.887 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.8 ptpt -76.61 -24.16 53.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.128 . . . . 10.0 109.282 -177.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 87.95 -74.72 2.15 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.442 1.088 . . . . 10.0 111.009 -175.049 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 53.8 m -125.52 89.23 3.0 Favored 'General case' 0 C--N 1.324 -0.525 0 N-CA-C 108.337 -0.986 . . . . 10.0 108.337 -170.286 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 9.5 mptt 71.83 174.32 0.3 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 10.0 109.321 158.345 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 23.4 tp -140.99 96.14 2.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 10.0 109.304 -164.438 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 73.7 m -70.7 99.97 1.79 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 10.0 110.005 -170.276 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 29.9 p -74.84 144.94 43.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 10.0 108.282 174.587 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 34.4 m -111.56 -7.89 11.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 10.0 109.318 173.107 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -170.77 161.61 7.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.145 . . . . 10.0 109.31 -173.013 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 58.8 m-80 -74.78 -40.17 61.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 10.0 109.248 -174.502 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.0 p-10 -65.8 -36.82 84.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 10.0 109.265 178.594 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 51.3 t80 -66.0 -38.52 88.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.135 . . . . 10.0 110.968 -179.939 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 13.1 t -66.99 -54.87 17.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.091 . . . . 10.0 108.33 175.246 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 28.9 t70 -62.12 -48.54 79.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 10.0 109.263 -161.092 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.5 p30 -65.43 -30.73 71.56 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.519 1.137 . . . . 10.0 109.27 -175.363 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 14.2 tt0 -80.73 -31.84 35.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 10.0 110.326 -175.384 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 1.183 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 87.6 m -70.55 -48.99 52.7 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 10.0 108.284 178.632 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.8 ptpt -73.96 -12.79 60.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 10.0 109.293 -170.932 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 36.3 ttp -51.51 -35.49 40.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.558 1.161 . . . . 10.0 111.026 -178.6 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 16.2 pttp -169.1 -47.65 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.463 1.102 . . . . 10.0 109.282 -175.526 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.3 mmtp -54.96 -48.65 72.95 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.145 . . . . 10.0 109.33 -170.624 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -138.75 -171.76 3.15 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 10.0 109.293 -159.485 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 12.4 p -94.07 -29.24 15.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 10.0 110.034 171.16 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -162.27 -169.99 26.42 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.575 1.172 . . . . 10.0 111.018 -178.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -177.36 166.9 37.7 Favored Glycine 0 CA--C 1.53 0.979 0 N-CA-C 110.985 -0.846 . . . . 10.0 110.985 170.877 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 88.6 m-70 -139.01 163.47 32.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 0.746 . . . . 10.0 109.566 170.789 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 43.9 t -92.2 109.51 20.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 10.0 108.266 -170.562 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 4.9 t80 -101.52 159.92 14.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 10.0 111.008 169.595 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -57.49 -31.64 66.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.123 . . . . 10.0 109.281 -171.094 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 62.9 mtt -73.39 -43.9 59.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 10.0 111.01 -177.242 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 178.98 175.48 0.63 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 10.0 110.013 -172.278 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 1.183 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 35.1 t -60.03 105.78 0.43 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 10.0 108.28 168.767 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 85.8 t80 -79.42 98.09 6.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 10.0 110.988 172.08 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . 0.476 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 99.7 m -87.88 152.67 21.91 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.44 1.087 . . . . 10.0 108.317 -172.387 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.0 mt-10 -136.1 122.86 21.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.436 1.085 . . . . 10.0 110.3 -161.873 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 85.1 57.86 2.19 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.465 1.103 . . . . 10.0 110.99 177.849 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.3 mp -93.36 157.53 38.56 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.492 0.76 . . . . 10.0 109.299 174.405 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 156.51 42.88 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.493 1.786 . . . . 10.0 110.959 164.852 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 -69.67 -19.29 63.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 10.0 110.32 -162.812 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 4.8 p-10 -75.48 -21.25 58.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 10.0 109.259 -173.349 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.15 123.3 28.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 10.0 109.256 -174.502 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 29.6 tptp -77.2 122.15 24.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 10.0 109.288 -175.758 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 4.9 m -123.81 162.95 24.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 10.0 109.286 176.269 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 10.0 t -97.32 139.86 32.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 10.0 109.971 155.813 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.1 p-10 -144.52 40.08 1.3 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 10.0 109.303 174.276 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 28.9 p -149.81 44.66 0.92 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 10.0 110.029 -178.321 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.58 55.38 6.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 10.0 109.288 174.727 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 99.6 m 61.44 86.25 0.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 10.0 110.382 169.637 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 9.5 p30 -104.93 18.56 22.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 10.0 109.321 171.819 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 10.0 109.26 177.384 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 74.9 tttt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.318 -0.623 . . . . 10.0 109.318 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 32.5 m-20 -121.79 154.26 37.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.112 . . . . 10.0 109.318 -176.461 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 152.39 -151.88 23.67 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.482 1.114 . . . . 10.0 111.01 177.524 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 25.5 m-85 -108.27 106.36 58.47 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.473 0.749 . . . . 10.0 110.993 177.039 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 131.15 13.93 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.506 1.793 . . . . 10.0 110.969 -172.322 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 14.6 p -154.79 125.29 0.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 10.0 109.279 -175.452 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -172.18 -68.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 10.0 109.312 175.772 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 68.2 p -81.84 -37.02 27.65 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 10.0 109.969 -177.685 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.8 ptpt -80.07 -17.22 53.25 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 10.0 109.334 -174.456 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 92.94 -56.95 2.53 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.539 1.15 . . . . 10.0 111.027 165.14 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 52.1 m -129.03 167.04 18.07 Favored 'General case' 0 C--N 1.325 -0.459 0 N-CA-C 108.228 -1.027 . . . . 10.0 108.228 -176.005 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 40.5 mmtm -65.51 153.97 39.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 10.0 109.309 -167.159 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 47.4 mt -85.27 109.38 18.32 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.446 1.091 . . . . 10.0 109.274 172.849 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 78.6 p -83.33 94.35 7.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 10.0 110.016 -177.425 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 19.0 p -61.96 130.75 47.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 10.0 108.302 176.292 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 3.3 p -98.43 -7.65 9.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 10.0 109.304 -171.713 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -156.84 162.73 39.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 10.0 109.309 -176.592 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 65.8 m-80 -60.81 -41.7 96.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 10.0 109.27 -166.82 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.6 p-10 -76.96 -26.98 54.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 10.0 109.276 -173.417 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 41.0 t80 -60.19 -35.77 76.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 10.0 110.994 -156.543 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 40.5 t -61.26 -42.71 99.09 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 10.0 108.29 -176.041 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -61.23 -52.74 63.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 10.0 109.299 -167.077 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.0 p-10 -68.6 -33.16 73.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 10.0 109.298 -178.435 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 61.0 tt0 -66.67 -36.76 83.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 10.0 110.328 -177.948 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 0.838 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 96.8 m -78.41 -48.52 15.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 10.0 108.287 -175.698 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 7.1 ptmm? -76.51 -8.77 57.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 10.0 109.282 -171.772 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 32.0 ttm -43.32 -45.65 6.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 10.0 111.007 168.587 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 14.0 tmtt? -168.28 -51.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 10.0 109.287 -162.21 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.4 mptt -59.29 -52.43 65.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 10.0 109.3 -167.671 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -134.2 -176.9 4.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 10.0 109.325 -159.164 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 45.0 t -83.82 -35.94 23.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 10.0 109.961 172.903 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -157.73 -163.62 12.88 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.455 1.097 . . . . 10.0 110.985 -178.26 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 170.41 167.63 31.09 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.997 -0.841 . . . . 10.0 110.997 177.55 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 20.3 p80 -144.28 154.08 42.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 0.8 . . . . 10.0 109.601 171.568 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 51.7 t -85.5 90.79 8.06 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 10.0 108.263 -172.795 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 65.5 t80 -74.02 150.75 40.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 10.0 111.005 164.17 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -59.47 -39.06 82.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 10.0 109.27 -160.807 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 5.6 tpt -77.74 -39.49 44.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 10.0 111.028 -170.471 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 60.4 m -165.02 159.98 18.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 10.0 110.023 -173.655 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.838 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 17.5 t -63.89 106.14 0.96 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 10.0 108.352 177.729 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 66.2 t80 -83.58 103.75 13.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 10.0 111.026 174.345 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 99.3 m -89.6 158.13 17.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 10.0 108.287 -175.439 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 53.9 mt-10 -136.27 133.83 37.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 10.0 110.326 -171.385 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 73.8 58.61 4.39 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.493 1.121 . . . . 10.0 111.002 -179.3 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 9.3 mt -86.76 157.32 55.07 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.551 0.794 . . . . 10.0 109.295 175.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 149.58 36.81 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.486 1.782 . . . . 10.0 110.989 162.677 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 51.4 mt-10 -77.28 -16.35 59.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.148 . . . . 10.0 110.317 -159.867 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 4.5 p-10 -74.67 -19.85 60.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 10.0 109.291 -177.614 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.97 128.65 34.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 10.0 109.309 -178.643 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 14.9 tmtt? -80.46 136.22 36.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 10.0 109.292 -178.214 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 2.9 m -127.67 148.48 32.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.127 . . . . 10.0 109.307 -177.576 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 34.2 t -99.75 158.59 15.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 10.0 110.015 163.824 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 26.4 p-10 -129.91 22.56 5.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 10.0 109.339 166.459 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 21.2 p -120.24 39.98 3.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 10.0 109.982 -164.424 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 58.2 58.87 3.29 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 10.0 109.295 159.759 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 23.3 m 59.09 63.74 1.55 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 10.0 110.441 173.677 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 17.2 p-10 -79.22 -20.8 47.35 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.148 . . . . 10.0 109.275 -179.307 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 21.9 mt . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.513 1.133 . . . . 10.0 109.319 175.412 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 30.3 mtmt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.625 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -147.28 137.67 23.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 10.0 109.295 175.535 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 156.37 -148.22 17.87 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.468 1.105 . . . . 10.0 110.991 -177.938 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 27.5 m-85 -112.96 103.6 55.69 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.483 0.755 . . . . 10.0 110.981 -173.358 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 150.51 38.68 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.507 1.793 . . . . 10.0 111.022 -168.044 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -136.24 128.37 44.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 10.0 109.296 169.797 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -169.59 -71.34 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.086 . . . . 10.0 109.305 174.536 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 79.2 p -87.16 -20.85 26.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 10.0 110.0 -177.75 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.5 -15.56 19.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 10.0 109.329 -168.534 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 82.47 -70.97 3.07 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.53 1.144 . . . . 10.0 111.01 175.003 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 57.9 m -138.01 79.92 1.77 Allowed 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.292 -1.003 . . . . 10.0 108.292 -178.386 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.1 mptt 70.52 176.96 0.27 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 10.0 109.336 156.741 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -146.05 136.33 23.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 10.0 109.282 163.331 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . 0.447 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 19.6 m -63.42 -47.39 82.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 10.0 110.023 -163.456 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.447 ' SG ' ' O ' ' A' ' 14' ' ' SER . 0.5 OUTLIER 67.91 130.43 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 10.0 108.258 -175.998 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.5 t -132.17 16.28 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.115 . . . . 10.0 109.303 171.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -162.88 143.24 9.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 10.0 109.286 -174.636 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 19.0 m120 -67.98 -45.1 75.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.135 . . . . 10.0 109.334 -173.446 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 5.3 p30 -62.5 -37.87 87.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 10.0 109.323 -177.068 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 70.2 t80 -64.97 -36.31 83.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 10.0 111.015 -175.225 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 27.2 t -71.58 -55.12 8.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 10.0 108.291 174.602 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 28.8 t0 -61.15 -45.31 95.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.441 1.088 . . . . 10.0 109.268 -163.699 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.5 p-10 -68.2 -29.17 67.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 10.0 109.306 -173.946 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 56.0 tt0 -83.26 -29.27 28.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 10.0 110.303 -176.272 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 0.935 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 86.0 m -74.31 -49.73 21.78 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 10.0 108.285 178.753 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -71.87 -22.71 61.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 10.0 109.274 -162.048 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 20.8 ptt? -61.42 -25.8 67.44 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.439 1.087 . . . . 10.0 110.949 -167.073 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.1 tmtp? -164.29 -54.28 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 10.0 109.3 -170.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 26.8 mmtp -63.87 -40.97 97.8 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 10.0 109.291 -166.097 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -142.02 -176.81 4.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 10.0 109.286 -164.356 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 47.1 t -91.26 -33.41 15.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.121 . . . . 10.0 110.013 173.236 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -153.97 -168.19 17.2 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.461 1.1 . . . . 10.0 110.976 176.4 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -173.87 165.49 37.29 Favored Glycine 0 CA--C 1.529 0.964 0 N-CA-C 111.023 -0.831 . . . . 10.0 111.023 172.513 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -142.6 156.48 45.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 0.76 . . . . 10.0 109.583 171.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 37.8 t -91.92 105.33 17.61 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 10.0 108.28 -170.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 19.2 t80 -100.57 157.99 16.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 10.0 110.983 174.339 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -57.7 -35.29 70.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 10.0 109.305 -166.33 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 21.0 mmt -71.32 -44.17 65.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 10.0 110.99 -177.418 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 m -177.88 170.63 1.89 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 10.0 110.012 -171.546 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.935 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 19.2 t -59.88 108.66 0.79 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 10.0 108.272 172.221 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 82.7 t80 -84.44 97.61 9.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 10.0 110.988 174.208 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 87.8 m -84.85 152.75 23.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 10.0 108.297 -174.58 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.5 mt-10 -135.33 122.61 21.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.138 . . . . 10.0 110.295 -164.228 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 86.35 59.33 1.85 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.538 1.149 . . . . 10.0 111.004 174.81 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.3 mp -94.8 157.52 36.69 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.53 0.782 . . . . 10.0 109.323 178.778 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 154.33 42.44 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.486 1.782 . . . . 10.0 111.024 161.939 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -72.66 -15.74 61.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 10.0 110.349 -161.84 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 25.0 p-10 -70.71 -27.02 63.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 10.0 109.319 -176.172 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -82.26 120.82 25.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 10.0 109.285 -177.359 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 13.9 tmtt? -79.06 130.59 35.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 10.0 109.327 -176.825 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.6 m -127.85 149.2 32.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 10.0 109.332 178.83 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 10.9 t -88.68 155.7 19.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.106 . . . . 10.0 110.008 160.248 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 30.8 p-10 -144.28 34.98 1.2 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.115 . . . . 10.0 109.293 175.948 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.3 p -155.75 67.09 0.62 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 10.0 109.964 -176.503 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 57.1 55.34 6.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 10.0 109.281 169.636 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.421 ' O ' ' C ' ' A' ' 57' ' ' ASN . 4.9 m 76.59 -70.63 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 10.0 110.368 167.227 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' ASN . . . . . 0.421 ' C ' ' O ' ' A' ' 56' ' ' THR . 7.1 p30 34.43 49.05 0.32 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.514 1.134 . . . . 10.0 109.289 -170.829 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.095 . . . . 10.0 109.335 173.889 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 2.9 ttpm? . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 8.6 m-20 -144.94 149.95 36.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 10.0 109.302 -167.422 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 150.82 -154.07 25.38 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.544 1.152 . . . . 10.0 110.991 178.347 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 3.6 m-85 -103.85 111.48 65.15 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.536 0.786 . . . . 10.0 111.013 178.252 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 132.95 15.99 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.518 1.799 . . . . 10.0 111.026 -176.506 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 25.6 m -138.31 134.7 44.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.156 . . . . 10.0 109.321 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -169.33 -77.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 10.0 109.29 177.303 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 16.1 p -82.33 -36.31 27.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 10.0 110.019 -166.777 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 2.7 ptpp? -78.89 -22.55 45.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 10.0 109.321 -177.936 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 86.1 -76.37 2.15 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.515 1.134 . . . . 10.0 111.034 -177.635 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 1.4 m -112.3 74.37 0.86 Allowed 'General case' 0 C--N 1.324 -0.504 0 N-CA-C 108.307 -0.997 . . . . 10.0 108.307 -171.075 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 75.55 167.03 0.28 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 10.0 109.25 151.543 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 5.4 mp -94.54 -19.75 20.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 10.0 109.306 -174.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 43.5 m 56.42 78.25 0.22 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 10.0 110.027 174.635 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 31.0 p -89.1 147.69 24.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 10.0 108.311 -179.184 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 5.0 p -126.33 9.57 3.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 10.0 109.298 171.003 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -163.37 154.92 17.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 10.0 109.311 -171.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 26.7 m120 -74.53 -43.87 53.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 10.0 109.309 -171.28 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 17.1 p-10 -67.33 -37.66 83.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 10.0 109.291 -176.198 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 23.4 t80 -54.77 -40.21 69.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 10.0 111.005 178.911 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 35.1 t -74.94 -57.92 3.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 10.0 108.24 -179.443 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 44.3 t0 -57.47 -45.42 84.83 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.457 1.098 . . . . 10.0 109.323 -164.324 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.2 p30 -68.02 -31.28 70.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 10.0 109.288 -171.864 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.5 pt20 -90.39 -20.09 23.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 10.0 110.296 -172.701 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 0.806 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 88.5 m -73.58 -51.93 15.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 10.0 108.31 171.836 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 16.3 ptpt -71.41 -16.57 62.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 10.0 109.301 -170.885 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 37.5 ttp -54.96 -36.48 65.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 10.0 110.989 -176.223 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 20.6 pttp -166.92 -47.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 10.0 109.289 -171.44 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.1 mmtp -54.28 -48.79 70.83 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.113 . . . . 10.0 109.336 -171.821 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -143.29 -178.03 5.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 10.0 109.293 -158.082 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 4.4 p -82.82 -32.7 27.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.14 . . . . 10.0 109.975 169.409 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -160.99 -174.38 30.77 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.478 1.112 . . . . 10.0 111.017 -177.794 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -176.61 170.37 43.12 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 110.979 -0.848 . . . . 10.0 110.979 173.062 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -150.95 157.7 43.22 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.467 0.745 . . . . 10.0 109.586 170.929 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 52.0 t -85.63 88.36 7.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 10.0 108.309 -174.456 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 73.2 t80 -61.76 153.37 28.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 10.0 110.981 162.505 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -53.87 -37.55 63.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 10.0 109.288 -160.339 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' MET . . . . . 0.436 ' C ' ' HG ' ' A' ' 39' ' ' SER . 23.0 mmt -78.66 -42.65 28.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 10.0 110.974 -173.607 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . 0.436 ' HG ' ' C ' ' A' ' 38' ' ' MET . 45.3 m -166.6 164.72 16.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 10.0 110.013 -157.273 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.806 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 36.5 t -72.07 105.22 3.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 10.0 108.294 179.728 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 69.4 t80 -83.33 101.55 11.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.12 . . . . 10.0 111.008 172.517 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 73.0 m -88.28 154.32 20.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.128 . . . . 10.0 108.313 -179.781 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -138.22 119.33 14.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.13 . . . . 10.0 110.285 -162.627 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 85.21 68.22 1.39 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.511 1.132 . . . . 10.0 111.015 178.318 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.4 mp -101.99 160.35 26.69 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.52 0.776 . . . . 10.0 109.313 179.3 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 153.53 41.61 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.509 1.794 . . . . 10.0 110.954 158.214 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 49.9 mt-10 -75.98 -13.59 60.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 10.0 110.283 -162.463 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.4 p-10 -71.32 -25.95 62.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 10.0 109.323 -179.096 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -84.56 109.86 18.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.53 1.144 . . . . 10.0 109.361 179.885 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 15.1 tmtt? -71.58 130.91 42.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 10.0 109.276 -177.47 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.1 m -126.1 156.49 36.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 10.0 109.349 174.484 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 13.1 t -99.7 143.13 30.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 10.0 109.984 163.934 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 26.0 p-10 -127.39 33.77 4.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 10.0 109.305 164.465 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 12.8 p -120.88 52.34 1.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 10.0 110.024 -163.861 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 58.03 44.88 18.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 10.0 109.327 164.722 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 33.7 m 56.41 62.0 2.49 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 10.0 110.388 165.524 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 9.7 p30 -84.02 -20.96 31.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 10.0 109.276 174.949 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 2.7 mp . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 10.0 109.34 168.443 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 21.5 pttm . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.311 -0.626 . . . . 10.0 109.311 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -127.65 148.74 50.39 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 10.0 109.329 -174.892 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 164.06 -162.26 35.05 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.433 1.083 . . . . 10.0 111.01 176.79 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 81.1 m-85 -114.55 100.54 53.28 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.535 0.785 . . . . 10.0 110.968 173.864 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 154.21 42.35 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.468 1.773 . . . . 10.0 110.986 -170.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 4.2 m -135.48 135.35 51.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.123 . . . . 10.0 109.297 169.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -168.95 -73.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 10.0 109.284 170.693 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 60.1 p -84.55 -30.04 25.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 10.0 110.003 179.235 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.06 -18.44 39.66 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 10.0 109.283 -173.113 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 80.2 -75.01 2.24 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.521 1.138 . . . . 10.0 111.007 174.057 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 56.6 m -129.32 59.99 1.57 Allowed 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.28 -1.007 . . . . 10.0 108.28 179.806 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 70.28 168.24 0.3 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 10.0 109.28 166.893 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.3 mt -107.7 122.67 47.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 10.0 109.262 172.822 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 59.8 p -63.35 -33.6 75.89 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.43 1.081 . . . . 10.0 110.037 -179.828 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 73.48 151.62 0.12 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 10.0 108.326 173.36 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 49.1 t -100.23 -19.64 5.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 10.0 109.245 -176.593 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -162.56 165.24 26.24 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 10.0 109.296 -170.002 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 29.7 m120 -59.27 -37.0 76.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 10.0 109.27 -170.895 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.4 p30 -90.66 -13.02 35.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 10.0 109.269 -168.915 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 49.2 t80 -65.29 -26.72 68.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 10.0 111.028 -166.104 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.936 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 15.1 t -64.39 -44.14 92.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 10.0 108.269 176.506 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 44.2 t0 -59.24 -48.98 79.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.087 . . . . 10.0 109.287 -161.544 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.3 p-10 -65.68 -29.92 70.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 10.0 109.278 -177.021 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 41.5 tt0 -85.62 -19.51 30.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 10.0 110.306 -174.868 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 0.936 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 78.1 m -82.3 -48.01 11.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 10.0 108.297 176.015 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 10.9 ptmm? -72.33 -19.79 61.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 10.0 109.329 -163.283 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 19.8 ptt? -63.62 -21.97 66.65 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 10.0 111.046 -170.042 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -173.06 -43.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 10.0 109.325 171.831 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 64.7 mmtt -51.55 -46.03 63.23 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 10.0 109.294 -167.276 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -147.91 -171.67 3.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.12 . . . . 10.0 109.31 -168.087 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 29.9 m -82.41 -34.83 28.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 10.0 109.958 176.443 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -172.22 -155.19 10.83 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.501 1.125 . . . . 10.0 111.026 179.183 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 149.97 -164.53 29.62 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 111.02 -0.832 . . . . 10.0 111.02 162.74 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 37.2 m80 -146.04 163.29 35.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 0.755 . . . . 10.0 109.628 -174.669 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 41.4 t -93.67 104.87 16.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 10.0 108.311 175.556 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 33.7 t80 -108.62 133.44 52.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 10.0 110.966 -178.123 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 43.21 49.38 5.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 10.0 109.283 -178.775 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 24.6 ttp 55.58 41.36 30.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 10.0 110.971 175.182 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 32.1 m -151.56 140.66 21.2 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.495 1.122 . . . . 10.0 110.029 169.82 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.839 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 43.3 t -72.83 98.32 2.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 10.0 108.283 -172.718 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 70.2 t80 -83.0 92.17 7.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 10.0 110.989 172.656 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . 0.673 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 90.6 m -83.54 153.39 24.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 10.0 108.307 -175.348 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 49.0 mt-10 -137.27 130.58 31.08 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 10.0 110.267 -168.419 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 90.85 39.37 5.83 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.472 1.108 . . . . 10.0 110.988 -175.71 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 8.9 mt -80.2 154.39 74.68 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.448 0.734 . . . . 10.0 109.331 -178.682 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 156.61 43.15 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.508 1.794 . . . . 10.0 110.988 168.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 44.5 mt-10 -87.46 -4.38 59.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 10.0 110.275 -164.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.3 p-10 -74.48 -27.0 60.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 10.0 109.295 -178.735 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -86.56 142.43 28.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 10.0 109.318 -178.152 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -93.0 148.89 21.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 10.0 109.273 170.81 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 11.2 m -136.68 157.54 36.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 10.0 109.302 -173.016 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.2 t -85.04 159.25 20.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 10.0 110.015 160.047 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 34.1 p-10 -147.21 36.59 0.92 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 10.0 109.319 -176.4 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.6 p -162.09 67.65 0.25 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.42 1.075 . . . . 10.0 110.026 -178.702 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 55.51 54.34 8.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 10.0 109.259 171.321 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.402 ' O ' ' C ' ' A' ' 57' ' ' ASN . 9.8 m 76.32 -69.26 0.16 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 10.0 110.481 165.904 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 57' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 56' ' ' THR . 10.0 p30 39.38 39.22 0.44 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 10.0 109.266 -178.797 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 12.1 mt . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 10.0 109.28 179.411 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 51.2 tptt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.304 -0.628 . . . . 10.0 109.304 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 29.7 m-20 -144.3 145.19 31.86 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.598 1.186 . . . . 10.0 109.316 176.931 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 152.74 -145.47 13.04 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.503 1.127 . . . . 10.0 111.038 -177.749 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 39.1 m-85 -117.78 110.75 39.91 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.518 0.775 . . . . 10.0 111.031 -165.259 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 146.8 33.39 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.514 1.797 . . . . 10.0 110.992 176.082 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 7.3 p -153.73 133.38 3.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 10.0 109.293 171.702 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -173.41 -71.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 10.0 109.299 175.775 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.3 p -81.77 -36.79 28.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.52 1.138 . . . . 10.0 110.029 -175.019 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.569 ' HZ3' ' HB3' ' A' ' 9' ' ' LYS . 0.0 OUTLIER -78.2 -14.13 59.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 10.0 109.289 -177.133 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 91.16 -62.77 2.83 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.509 1.13 . . . . 10.0 111.01 164.475 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 95.8 m -142.75 61.13 1.43 Allowed 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.323 -0.992 . . . . 10.0 108.323 178.794 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.4 mtmt 61.98 179.99 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 10.0 109.326 177.04 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 5.0 mp -99.0 0.37 43.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 10.0 109.28 -172.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 54.7 p 42.67 62.08 1.86 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 10.0 109.998 -168.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.5 p -71.47 148.45 46.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 10.0 108.265 -174.169 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 28.4 m -128.75 17.54 2.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.094 . . . . 10.0 109.3 171.857 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -163.33 147.04 10.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 10.0 109.275 -177.108 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 82.9 m-20 -66.74 -43.74 83.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 10.0 109.278 -170.83 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.2 p-10 -62.75 -30.53 71.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 10.0 109.343 -175.621 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 37.0 t80 -72.26 -25.46 61.62 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 10.0 111.001 -174.629 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 11.6 t -86.05 -48.88 8.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 10.0 108.315 172.493 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 42.7 t0 -57.9 -35.91 71.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 10.0 109.26 -159.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -66.16 -37.87 86.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 10.0 109.293 -174.569 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.09 -23.29 59.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 10.0 110.288 -173.271 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 26.9 m -70.59 -54.42 12.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 10.0 108.301 171.691 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 92.5 mttt -60.08 -40.2 88.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 10.0 109.309 -171.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 49.0 mtp -58.44 -32.84 69.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 10.0 110.984 -170.727 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.8 pttp -153.76 -63.54 0.14 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 10.0 109.26 -173.858 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.7 mmtp -66.76 -41.32 87.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 10.0 109.303 -147.27 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . 0.51 ' HB1' ' O ' ' A' ' 43' ' ' GLU . . . -155.16 -175.71 5.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 10.0 109.293 -164.166 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 63.4 m -81.29 -27.4 35.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 10.0 110.0 -173.83 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 175.23 -164.42 34.92 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.491 1.119 . . . . 10.0 111.004 -178.134 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 150.51 -159.8 28.29 Favored Glycine 0 CA--C 1.53 1.021 0 N-CA-C 111.006 -0.838 . . . . 10.0 111.006 163.904 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 87.2 m-70 -146.5 173.32 12.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 0.784 . . . . 10.0 109.558 -164.655 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 47.0 t -102.19 103.09 13.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 10.0 108.307 -177.948 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 56.7 t80 -103.33 124.5 48.79 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.117 . . . . 10.0 111.003 -175.907 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 42.43 53.06 4.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 10.0 109.274 175.721 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 2.0 tmm? 57.53 43.57 22.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.135 . . . . 10.0 111.002 175.047 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 3.3 m -158.41 140.23 13.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 10.0 110.008 174.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 35.0 t -79.54 103.16 9.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 10.0 108.295 -166.936 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 87.7 t80 -92.91 99.22 11.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 10.0 110.965 179.317 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 58.9 m -89.01 161.07 16.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 10.0 108.254 -178.934 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . 0.51 ' O ' ' HB1' ' A' ' 30' ' ' ALA . 46.5 mt-10 -134.52 134.02 40.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 10.0 110.303 -172.291 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 81.64 53.16 3.88 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.462 1.101 . . . . 10.0 110.985 -177.574 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 9.8 mt -88.43 157.19 50.4 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.519 0.776 . . . . 10.0 109.318 -174.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.97 143.26 28.96 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.48 1.779 . . . . 10.0 111.032 160.686 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 97.8 mt-10 -81.8 -21.34 37.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 10.0 110.288 -176.629 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 14.0 p30 -76.18 -17.88 59.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.125 . . . . 10.0 109.279 -176.666 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -83.3 148.36 27.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 10.0 109.287 174.33 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 13.1 tmtt? -77.33 107.75 9.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 10.0 109.344 -179.782 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 2.9 m -132.27 152.82 37.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 10.0 109.267 175.893 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 21.5 t -92.45 156.21 17.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 10.0 109.993 163.862 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 47.2 p-10 -138.85 26.29 2.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 10.0 109.288 160.551 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 7.8 p -128.7 71.86 1.43 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 10.0 110.055 -171.252 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 60.04 50.36 6.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 10.0 109.311 155.484 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 5.1 m 59.01 49.31 9.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.551 1.157 . . . . 10.0 110.406 157.728 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 12.1 p30 -89.74 -7.7 53.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 10.0 109.314 -175.831 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 46.4 mt . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 10.0 109.348 178.925 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 61.3 tttp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.309 -0.626 . . . . 10.0 109.309 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 25.3 m-20 -148.69 150.35 33.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 10.0 109.289 -172.795 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 151.23 -161.16 29.01 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.479 1.112 . . . . 10.0 111.007 177.27 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 37.1 m-85 -97.82 115.23 65.76 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.547 0.792 . . . . 10.0 111.046 177.345 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 129.87 12.73 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.491 1.785 . . . . 10.0 110.956 -177.053 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 33.5 m -138.78 126.56 27.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 10.0 109.314 -177.772 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -169.32 -72.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 10.0 109.281 179.307 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 57.0 p -81.4 -34.96 31.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 10.0 109.979 -174.927 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -77.55 -19.53 55.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 10.0 109.259 177.812 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 86.61 -68.06 3.34 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.509 1.131 . . . . 10.0 111.005 176.481 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 34.2 m -137.19 85.5 2.13 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.311 -0.996 . . . . 10.0 108.311 -172.557 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 40.6 mmtm 70.43 170.22 0.31 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 10.0 109.344 163.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.2 pp -143.31 131.85 22.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 10.0 109.291 173.652 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 48.7 m -80.65 80.07 7.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.101 . . . . 10.0 109.99 -171.553 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 21.9 p -62.31 146.04 52.15 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.518 1.136 . . . . 10.0 108.31 172.79 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 50.1 t -97.81 -18.29 6.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 10.0 109.29 -177.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -169.73 162.74 9.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 10.0 109.272 -166.372 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 93.7 m-20 -63.11 -42.31 99.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.582 1.176 . . . . 10.0 109.336 -175.539 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.0 p30 -65.48 -32.27 73.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 10.0 109.26 -179.104 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 18.9 t80 -73.04 -32.98 65.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 10.0 110.995 -177.311 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.678 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 6.6 t -70.55 -53.05 17.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 10.0 108.286 172.096 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 24.4 t70 -60.64 -45.75 92.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 10.0 109.302 -158.806 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 5.4 p30 -62.51 -30.77 71.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.119 . . . . 10.0 109.27 -176.642 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 49.8 tt0 -80.43 -31.07 37.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 10.0 110.333 -178.719 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 1.129 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 96.8 m -70.3 -49.82 45.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 10.0 108.285 179.695 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -74.91 -11.78 60.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 10.0 109.293 -170.004 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 22.1 ttm -49.55 -42.04 43.02 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 10.0 110.975 179.232 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 20.9 pttp -169.74 -48.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 10.0 109.35 -173.288 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 20.5 mmtp -54.76 -46.98 74.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 10.0 109.298 -169.272 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . 0.43 ' HB2' ' HG ' ' A' ' 45' ' ' LEU . . . -142.49 -172.42 3.62 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.515 1.134 . . . . 10.0 109.259 -161.82 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 39.1 t -88.69 -31.9 18.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 10.0 110.032 174.621 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 179.28 -154.02 13.25 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.53 1.144 . . . . 10.0 111.063 179.938 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 145.73 -160.36 28.1 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 111.039 -0.824 . . . . 10.0 111.039 163.925 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 18.6 m-70 -139.99 168.23 20.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 0.777 . . . . 10.0 109.598 -163.422 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 44.5 t -105.51 100.06 9.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 10.0 108.279 -172.866 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 30.3 t80 -112.58 133.2 54.75 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 1.121 . . . . 10.0 111.019 -176.026 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' ALA . . . . . 0.469 ' O ' ' C ' ' A' ' 38' ' ' MET . . . 43.76 60.99 2.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 10.0 109.284 -177.088 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' MET . . . . . 0.469 ' C ' ' O ' ' A' ' 37' ' ' ALA . 18.3 ptt? 29.09 55.1 0.11 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.135 . . . . 10.0 111.011 -173.604 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 8.5 m -154.24 139.53 17.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 10.0 109.96 167.848 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 1.129 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 42.9 t -75.68 97.1 3.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 10.0 108.322 -168.952 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 86.0 t80 -77.44 96.02 4.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 10.0 110.975 172.65 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . 0.655 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 72.4 m -89.63 156.66 18.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 10.0 108.298 -173.015 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 50.6 mt-10 -135.76 133.31 37.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.091 . . . . 10.0 110.309 -169.086 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 82.68 59.99 2.14 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.504 1.128 . . . . 10.0 110.97 176.234 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.43 ' HG ' ' HB2' ' A' ' 30' ' ' ALA . 4.8 mp -96.35 159.04 32.86 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.503 0.767 . . . . 10.0 109.29 178.542 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 158.17 42.36 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.484 1.781 . . . . 10.0 111.008 160.712 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 46.7 mt-10 -80.39 -6.9 58.77 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.497 1.123 . . . . 10.0 110.309 -163.125 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 28.4 p-10 -81.36 -17.37 49.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.54 1.15 . . . . 10.0 109.323 -179.599 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.52 127.09 32.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.11 . . . . 10.0 109.296 -173.885 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 28.1 tptp -78.89 121.11 24.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 10.0 109.347 177.789 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.7 m -125.63 154.91 34.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 10.0 109.32 175.954 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 8.5 t -90.61 147.56 23.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 10.0 110.004 156.72 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 42.7 p-10 -145.69 38.19 1.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.446 1.091 . . . . 10.0 109.28 175.147 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 6.8 p -150.27 57.35 0.95 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 10.0 110.006 -173.734 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.51 52.06 10.39 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.512 1.132 . . . . 10.0 109.313 163.274 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 37.3 m 58.37 61.57 2.24 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 10.0 110.381 169.122 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 11.9 p-10 -84.55 -10.04 57.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 10.0 109.303 167.88 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 58.4 mt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.112 . . . . 10.0 109.278 166.779 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.315 -0.624 . . . . 10.0 109.315 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -144.32 143.62 31.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 10.0 109.24 -179.525 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 157.28 -157.58 28.2 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.461 1.101 . . . . 10.0 111.003 -177.196 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 13.1 m-85 -97.46 118.14 64.68 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.541 0.789 . . . . 10.0 110.974 178.265 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 131.19 14.06 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.472 1.775 . . . . 10.0 110.985 171.47 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 34.1 m -138.67 130.65 37.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 10.0 109.263 176.005 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -174.61 -70.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.105 . . . . 10.0 109.332 177.215 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 11.7 p -79.35 -35.79 40.37 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.122 . . . . 10.0 109.963 -174.793 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.689 ' HZ3' ' HB3' ' A' ' 9' ' ' LYS . 0.0 OUTLIER -77.3 -19.74 55.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 10.0 109.353 178.364 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 87.0 -80.51 1.73 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.492 1.12 . . . . 10.0 110.979 177.264 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 6.7 m -120.15 80.31 1.58 Allowed 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.328 -0.99 . . . . 10.0 108.328 -177.66 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 69.66 -178.22 0.22 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.529 1.143 . . . . 10.0 109.31 159.93 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -140.14 133.99 30.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 10.0 109.356 162.597 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 18.7 p -79.72 78.78 6.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 10.0 109.996 -178.185 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.3 p -60.35 142.34 54.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 10.0 108.325 178.148 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 49.3 t -99.13 -16.79 6.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.109 . . . . 10.0 109.289 -179.34 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -164.88 161.12 20.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 10.0 109.313 -168.187 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 76.4 m-20 -66.11 -40.21 90.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 10.0 109.262 -172.636 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.2 p-10 -64.39 -34.85 79.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 10.0 109.308 179.619 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 24.9 t80 -68.82 -28.93 67.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 10.0 111.004 -175.495 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.7 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 14.6 t -77.93 -54.54 6.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 10.0 108.313 172.114 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 38.8 t70 -60.62 -42.45 96.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 10.0 109.302 -160.349 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 3.3 p30 -61.66 -30.35 70.67 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.467 1.104 . . . . 10.0 109.282 -176.276 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 19.5 tt0 -87.55 -28.74 21.78 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.125 . . . . 10.0 110.274 -176.17 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.989 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 85.6 m -72.59 -54.77 8.21 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 10.0 108.291 -178.225 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.42 -17.69 60.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 10.0 109.31 -158.252 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 18.8 ptt? -69.62 -22.34 63.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 10.0 111.008 -171.289 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.2 tmtp? -160.35 -55.08 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 10.0 109.285 -168.918 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 68.2 mmtt -64.28 -44.73 90.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 10.0 109.284 -164.804 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.4 ' HB2' ' HG ' ' A' ' 45' ' ' LEU . . . -149.07 -176.27 5.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 10.0 109.317 -159.307 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 27.9 p -85.97 -29.61 23.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 10.0 109.965 175.265 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -160.66 -162.81 12.91 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.509 1.131 . . . . 10.0 110.976 173.749 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -178.15 166.61 36.79 Favored Glycine 0 CA--C 1.53 0.992 0 N-CA-C 110.99 -0.844 . . . . 10.0 110.99 171.564 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -144.74 176.14 9.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 0.768 . . . . 10.0 109.588 164.614 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 42.6 t -102.7 106.79 17.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.429 1.081 . . . . 10.0 108.336 -170.222 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 40.9 t80 -108.86 123.41 49.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 10.0 110.96 -179.046 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 42.69 51.93 5.0 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.452 1.095 . . . . 10.0 109.278 177.062 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 29.8 ttp 54.64 43.32 30.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 10.0 110.987 175.929 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 14.8 m -151.41 136.07 17.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 10.0 110.022 168.592 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.989 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 36.3 t -73.5 95.78 2.31 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.527 1.142 . . . . 10.0 108.342 -169.386 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 53.0 t80 -79.73 95.55 6.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 10.0 110.998 176.075 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . 0.497 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 81.5 m -86.93 152.5 22.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 10.0 108.275 -175.583 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 37.9 mt-10 -131.36 121.91 25.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 10.0 110.3 -161.357 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 80.03 68.98 1.43 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.44 1.088 . . . . 10.0 111.023 178.796 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.4 ' HG ' ' HB2' ' A' ' 30' ' ' ALA . 5.6 mp -97.42 159.25 31.6 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.507 0.769 . . . . 10.0 109.264 176.165 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 153.93 42.14 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.504 1.792 . . . . 10.0 111.0 162.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.5 pt-20 -67.91 -21.82 65.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.451 1.094 . . . . 10.0 110.314 -162.293 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 25.3 p-10 -68.43 -30.31 69.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 10.0 109.298 -176.608 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -89.5 86.7 6.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.147 . . . . 10.0 109.313 -179.606 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.73 151.32 42.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 10.0 109.322 -179.083 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 30.4 m -136.04 163.6 33.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 10.0 109.329 -178.53 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 9.2 t -103.27 153.24 20.61 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.494 1.121 . . . . 10.0 110.019 165.121 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.2 p-10 -132.02 30.06 4.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 10.0 109.313 160.145 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.4 p -112.46 42.49 1.81 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 10.0 109.962 -162.801 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.63 55.37 6.45 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 10.0 109.307 162.607 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 22.6 m 60.7 55.13 3.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.466 1.104 . . . . 10.0 110.403 169.275 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 18.9 p-10 -75.06 -26.7 59.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.115 . . . . 10.0 109.287 165.259 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 3.1 mt -82.75 153.62 3.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 10.0 109.281 172.317 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.406 ' SG ' ' O ' ' A' ' 59' ' ' CYS . 16.8 p -84.82 56.02 3.71 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.469 1.106 . . . . 10.0 108.344 -161.094 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.009 0 O-C-N 124.529 1.143 . . . . 10.0 111.027 -175.102 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 61.4 tttp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -143.36 148.31 36.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 10.0 109.31 -171.302 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 153.86 -165.45 31.62 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.475 1.109 . . . . 10.0 111.033 175.39 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 3.3 m-85 -95.89 116.28 66.12 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.477 0.751 . . . . 10.0 111.025 174.339 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 128.62 11.62 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.496 1.787 . . . . 10.0 111.022 -176.641 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 30.1 m -137.33 125.18 31.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 10.0 109.323 -177.879 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -170.94 -75.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 10.0 109.316 176.807 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 51.3 p -74.85 -36.61 62.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.434 1.084 . . . . 10.0 110.002 -167.583 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -85.1 -20.11 30.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 10.0 109.284 -176.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 88.02 -79.68 1.7 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.451 1.095 . . . . 10.0 111.012 -174.805 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 61.6 m -114.99 76.73 1.01 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.253 -1.017 . . . . 10.0 108.253 -170.451 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 78.81 145.87 0.09 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.124 . . . . 10.0 109.308 151.811 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 13.1 mt -68.72 -19.78 64.37 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.118 . . . . 10.0 109.297 175.48 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 17.9 m 59.43 55.99 3.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 10.0 109.982 170.573 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.3 p -73.18 151.37 41.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 10.0 108.336 -179.727 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.4 t -128.4 17.05 2.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 10.0 109.336 172.044 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -165.28 154.83 12.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 10.0 109.308 -176.01 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 72.4 m-20 -73.92 -46.89 41.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 10.0 109.301 -170.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 9.0 p-10 -62.94 -33.79 76.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.142 . . . . 10.0 109.272 -177.744 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 54.6 t80 -65.82 -33.05 74.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 10.0 110.998 -176.523 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.492 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 16.4 t -76.49 -53.09 8.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.105 . . . . 10.0 108.316 175.65 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 20.4 t70 -51.67 -49.1 63.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.439 1.087 . . . . 10.0 109.288 -166.373 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 4.8 p30 -69.28 -31.31 69.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.12 . . . . 10.0 109.297 -171.516 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 -93.47 -12.59 29.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 10.0 110.304 -168.32 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 1.101 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 98.6 m -77.3 -47.98 18.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 10.0 108.291 170.213 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.6 ptmt -75.3 -18.86 59.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.453 1.096 . . . . 10.0 109.265 -163.928 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 21.7 ptt? -65.65 -25.37 67.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.142 . . . . 10.0 111.011 -171.116 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 34.8 ttmt -160.0 -60.24 0.06 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 10.0 109.301 -172.29 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.6 mmtp -64.56 -39.85 94.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 10.0 109.27 -159.394 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.478 ' HB2' ' HG ' ' A' ' 45' ' ' LEU . . . -148.59 -171.36 3.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 10.0 109.328 -164.116 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 3.3 p -88.47 -29.26 20.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 10.0 110.012 174.837 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -178.67 -157.39 19.18 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.447 1.092 . . . . 10.0 111.035 -178.764 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 149.44 -163.18 29.21 Favored Glycine 0 CA--C 1.53 0.976 0 N-CA-C 111.007 -0.837 . . . . 10.0 111.007 168.327 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 55.9 t-80 -145.92 160.5 41.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 0.743 . . . . 10.0 109.591 -168.35 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 39.9 t -93.5 106.29 18.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 10.0 108.241 -177.027 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 57.6 t80 -115.34 129.61 56.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 10.0 111.032 -179.365 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 43.81 54.84 5.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.112 . . . . 10.0 109.322 -178.496 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 3.6 mpp? 52.08 32.53 10.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.155 . . . . 10.0 111.017 175.893 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 14.6 m -144.26 128.25 17.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 10.0 109.993 179.601 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 1.101 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 42.2 t -74.72 95.0 2.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 1.103 . . . . 10.0 108.278 -168.87 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 70.5 t80 -73.23 91.36 1.67 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 10.0 111.022 174.205 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . 0.582 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 73.6 m -86.09 152.94 22.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 10.0 108.281 -175.068 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 31.5 mt-10 -136.63 125.03 23.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 10.0 110.272 -164.566 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 92.5 52.32 2.18 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.509 1.13 . . . . 10.0 111.02 178.131 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.478 ' HG ' ' HB2' ' A' ' 30' ' ' ALA . 4.1 mp -89.84 159.29 43.45 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.48 0.753 . . . . 10.0 109.282 -179.161 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 156.55 43.07 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.5 1.79 . . . . 10.0 110.993 160.274 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -82.92 -2.99 56.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 10.0 110.319 -162.53 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 28.4 p-10 -82.6 -16.66 47.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 10.0 109.345 178.345 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.26 127.47 32.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.13 . . . . 10.0 109.324 -172.847 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 28.4 tptp -76.15 118.26 18.71 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 10.0 109.306 174.435 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 4.0 m -123.2 164.26 21.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 10.0 109.282 174.491 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 11.0 t -114.13 155.3 26.28 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 10.0 110.025 162.205 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.6 p-10 -135.44 32.53 3.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 10.0 109.29 166.144 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 5.7 p -125.03 59.87 1.22 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 10.0 109.994 -162.795 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 54.32 54.14 9.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 10.0 109.31 174.216 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 6.6 m 72.05 -64.77 0.38 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 10.0 110.398 178.439 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . 0.484 ' O ' ' CG ' ' A' ' 57' ' ' ASN . 0.0 OUTLIER 71.18 -0.44 3.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 10.0 109.303 166.733 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -141.24 168.41 15.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 10.0 109.328 -168.13 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 17.1 p -83.01 55.28 3.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 10.0 108.286 -168.07 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.034 0 O-C-N 124.499 1.124 . . . . 10.0 110.991 -172.667 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 17.1 ttmm . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.306 -0.627 . . . . 10.0 109.306 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 42.9 m-20 -125.22 137.75 54.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.552 1.157 . . . . 10.0 109.314 -179.768 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 166.9 -154.63 25.18 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.499 1.124 . . . . 10.0 110.989 -175.871 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 88.6 m-85 -114.56 100.85 53.81 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.537 0.786 . . . . 10.0 110.98 177.39 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 144.33 30.0 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.47 1.774 . . . . 10.0 110.995 -169.06 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.8 m -139.36 134.11 39.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 10.0 109.292 170.252 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -170.4 -70.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 10.0 109.283 174.038 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 96.4 p -84.17 -26.5 28.76 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 10.0 109.977 -178.834 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.64 -21.52 19.98 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.552 1.158 . . . . 10.0 109.265 -169.367 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 78.66 -68.18 3.04 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.504 1.127 . . . . 10.0 111.002 177.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 27.8 m -109.82 168.06 9.7 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.286 -1.005 . . . . 10.0 108.286 -179.123 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -72.13 160.71 31.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 10.0 109.313 -172.241 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -91.04 122.46 33.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 10.0 109.269 176.428 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 78.1 p -77.55 95.13 4.46 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.098 . . . . 10.0 109.982 178.835 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 30.2 p -72.06 147.99 46.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 10.0 108.307 -178.31 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 35.6 m -116.51 -4.61 11.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 10.0 109.331 172.89 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -171.35 157.63 5.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 10.0 109.262 -171.487 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 70.8 m-20 -70.23 -40.15 74.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 10.0 109.303 -172.788 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.2 p-10 -66.51 -32.82 74.41 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.541 1.15 . . . . 10.0 109.301 178.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 45.1 t80 -78.1 -23.39 47.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 10.0 110.999 -175.408 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 15.9 t -75.25 -55.77 5.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 10.0 108.258 167.534 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 24.8 t70 -58.44 -48.73 79.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 10.0 109.275 -163.857 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 30.1 p-10 -63.73 -30.57 71.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 10.0 109.314 -174.431 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 45.7 tt0 -82.85 -22.83 33.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 10.0 110.286 -176.503 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 1.044 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 95.9 m -79.55 -48.17 14.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.445 1.091 . . . . 10.0 108.334 177.811 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -80.69 -12.79 59.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 10.0 109.287 -163.323 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 23.9 ptt? -57.5 -26.62 61.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.099 . . . . 10.0 111.01 -175.742 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 40.5 ttmt -158.79 -58.45 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 10.0 109.261 -176.042 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 28.7 mmtp -67.18 -47.55 70.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 10.0 109.29 -161.832 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.408 ' HB1' ' O ' ' A' ' 43' ' ' GLU . . . -123.24 -176.58 3.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 10.0 109.309 -159.925 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 59.7 p -94.76 -32.7 13.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 10.0 110.001 169.452 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -157.38 -167.15 18.02 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.484 1.115 . . . . 10.0 110.992 178.767 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -176.81 167.49 38.91 Favored Glycine 0 CA--C 1.53 0.985 0 N-CA-C 110.984 -0.846 . . . . 10.0 110.984 175.187 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -145.14 161.66 38.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 0.751 . . . . 10.0 109.59 172.457 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 43.3 t -95.45 106.19 18.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 10.0 108.279 -170.045 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 11.0 t80 -87.85 160.61 17.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.13 . . . . 10.0 111.022 167.837 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -55.89 -32.43 63.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 10.0 109.313 -169.135 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 21.6 mmt -77.03 -52.74 8.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.554 1.159 . . . . 10.0 111.021 -176.57 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 63.1 m -168.05 173.22 8.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 10.0 109.991 -164.115 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 1.044 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 39.0 t -64.01 111.14 2.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 10.0 108.293 175.274 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 90.5 t80 -89.62 102.2 14.88 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 10.0 111.001 172.106 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 96.8 m -88.19 153.81 20.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 10.0 108.324 -170.357 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . 0.408 ' O ' ' HB1' ' A' ' 30' ' ' ALA . 48.5 mt-10 -137.73 137.84 38.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 10.0 110.317 -169.249 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 80.92 39.23 13.69 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.483 1.115 . . . . 10.0 110.988 -179.692 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 6.2 mt -77.83 152.92 80.45 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.475 0.75 . . . . 10.0 109.302 173.505 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 156.74 42.88 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.489 1.784 . . . . 10.0 110.996 162.302 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 46.2 mt-10 -79.51 -11.91 59.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 10.0 110.291 -164.927 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 28.8 p-10 -73.55 -22.38 60.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 10.0 109.336 -178.423 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -80.87 129.27 34.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.145 . . . . 10.0 109.332 -179.444 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 14.8 tmtt? -79.24 132.26 36.44 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.521 1.138 . . . . 10.0 109.27 178.751 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.8 m -127.32 151.13 33.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.455 1.097 . . . . 10.0 109.318 -179.214 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 24.8 t -91.7 154.17 19.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 10.0 109.994 161.327 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.6 p-10 -130.5 33.02 4.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.128 . . . . 10.0 109.309 159.883 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.6 p -123.82 48.0 1.95 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.148 . . . . 10.0 110.038 -168.031 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 59.73 40.56 19.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 10.0 109.253 164.733 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 91.7 m 55.64 70.76 0.6 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 10.0 110.389 170.513 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 9.8 p30 -88.43 -13.42 40.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 10.0 109.312 -175.069 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.42 ' O ' ' N ' ' A' ' 60' ' ' GLY . 29.5 mt -95.65 133.99 34.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 10.0 109.307 179.311 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 10.5 m 50.0 -83.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 10.0 108.287 -156.485 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . 0.42 ' N ' ' O ' ' A' ' 58' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.012 0 O-C-N 124.496 1.123 . . . . 10.0 110.991 -172.712 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 16.2 pttm . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.312 -0.625 . . . . 10.0 109.312 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 23.1 m-20 -133.63 152.7 51.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 10.0 109.309 -172.598 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 155.24 -153.71 24.98 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.501 1.125 . . . . 10.0 110.972 176.948 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 25.3 m-85 -107.46 111.55 62.9 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.53 0.782 . . . . 10.0 111.05 178.082 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 139.97 24.91 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.503 1.791 . . . . 10.0 110.98 177.731 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.2 m -135.38 129.76 49.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.566 1.166 . . . . 10.0 109.253 172.497 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -176.0 -71.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 10.0 109.319 179.492 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.2 p -81.84 -32.11 31.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.566 1.166 . . . . 10.0 109.995 -172.162 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 2.9 ptpt -77.33 -24.02 50.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 10.0 109.333 178.146 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 92.22 -73.42 1.49 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.496 1.123 . . . . 10.0 111.046 -174.926 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 88.6 m -135.8 88.13 2.37 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.276 -1.009 . . . . 10.0 108.276 -173.15 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.5 mptt 72.01 154.68 0.14 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.137 . . . . 10.0 109.29 166.326 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 12.3 tp -96.07 -29.29 14.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.132 . . . . 10.0 109.332 -173.553 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 27.4 m 55.22 76.39 0.26 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 10.0 109.977 -175.654 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 25.6 p -64.49 147.07 53.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 10.0 108.304 -177.306 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 54.6 t -100.09 -22.04 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 10.0 109.296 175.816 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -168.6 165.07 12.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.157 . . . . 10.0 109.293 -166.511 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 69.6 m-20 -67.5 -45.89 74.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 10.0 109.304 -173.444 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 17.1 p-10 -67.73 -38.05 83.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 10.0 109.303 -178.029 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 39.7 t80 -61.25 -37.73 84.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 10.0 111.012 -179.532 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 9.9 t -67.09 -61.04 2.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 10.0 108.313 173.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 25.9 t0 -57.28 -47.75 80.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 10.0 109.266 -163.154 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.4 p-10 -66.46 -28.88 68.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.12 . . . . 10.0 109.304 -172.57 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 41.2 tt0 -86.27 -27.3 24.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.136 . . . . 10.0 110.288 -174.463 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 1.24 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 81.5 m -73.43 -50.47 21.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 10.0 108.298 173.458 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 11.6 ptmt -79.28 -8.36 59.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 10.0 109.361 -166.371 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 27.9 ttm -53.54 -41.07 66.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 10.0 110.963 171.306 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.1 tmtp? -164.81 -53.15 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 10.0 109.266 -157.204 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 65.9 mmtt -64.19 -43.47 95.0 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 10.0 109.273 -165.295 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.408 ' HB2' ' HG ' ' A' ' 45' ' ' LEU . . . -148.1 -174.19 4.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 10.0 109.308 -161.036 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 23.7 m -88.25 -32.92 18.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.572 1.17 . . . . 10.0 110.042 174.923 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -154.2 -167.98 17.05 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.501 1.125 . . . . 10.0 111.015 178.534 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -176.16 164.52 34.5 Favored Glycine 0 CA--C 1.53 1.018 0 N-CA-C 110.997 -0.841 . . . . 10.0 110.997 171.253 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 63.9 t-80 -141.72 156.72 45.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 0.765 . . . . 10.0 109.626 169.379 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 40.9 t -87.09 112.88 22.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 10.0 108.301 -172.071 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 8.4 t80 -103.03 161.86 13.41 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.147 . . . . 10.0 111.018 169.785 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -56.51 -34.84 67.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 10.0 109.312 -170.578 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 19.8 mmt -72.48 -46.4 55.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 10.0 110.992 -177.777 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 177.38 -179.43 0.22 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 10.0 110.005 -177.415 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 1.24 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 41.0 t -58.96 107.27 0.51 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 10.0 108.275 175.217 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 86.0 t80 -79.47 97.11 6.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 10.0 110.998 168.651 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . 0.452 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 86.8 m -85.31 155.34 21.39 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 10.0 108.295 -172.702 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -133.65 120.67 20.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 10.0 110.334 -162.546 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 80.86 67.42 1.55 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.523 1.139 . . . . 10.0 111.037 175.736 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.408 ' HG ' ' HB2' ' A' ' 30' ' ' ALA . 5.3 mp -95.65 158.93 33.62 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.483 0.754 . . . . 10.0 109.296 176.904 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 153.85 41.95 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.538 1.81 . . . . 10.0 111.04 159.722 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 11.1 pt-20 -66.39 -23.16 66.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 10.0 110.319 -162.918 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 24.6 p-10 -70.63 -31.07 67.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 10.0 109.305 -172.102 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -87.35 77.21 8.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 10.0 109.311 -175.941 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.8 151.13 26.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 10.0 109.309 -169.634 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 11.8 m -130.23 162.03 38.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 10.0 109.297 -177.411 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 19.6 t -94.11 153.56 18.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.434 1.083 . . . . 10.0 109.975 162.903 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -130.97 32.5 4.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.107 . . . . 10.0 109.292 160.707 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.5 p -127.0 31.88 5.2 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.495 1.122 . . . . 10.0 109.987 -164.764 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 57.2 55.37 5.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 10.0 109.303 162.759 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 26.0 m 62.34 82.6 0.17 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 10.0 110.347 170.953 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 10.1 p30 -102.75 -9.04 20.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 10.0 109.279 165.513 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 2.6 mp -91.7 137.07 22.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 10.0 109.334 -177.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 51.2 m 46.21 49.67 12.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 10.0 108.313 -156.193 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.041 0 O-C-N 124.511 1.132 . . . . 10.0 111.008 178.509 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 87.5 tttt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.311 -0.626 . . . . 10.0 109.311 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 5.3 m-20 -145.23 150.96 37.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 10.0 109.266 -179.342 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 159.46 -161.58 32.26 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.517 1.136 . . . . 10.0 110.983 -179.308 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 11.4 m-85 -98.23 118.43 63.57 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.49 0.759 . . . . 10.0 110.97 176.092 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 135.56 19.29 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.509 1.794 . . . . 10.0 111.017 176.849 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 29.2 m -141.19 141.72 30.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 10.0 109.286 171.722 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -166.12 -74.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 10.0 109.283 175.421 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 58.4 p -87.58 -31.86 19.63 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.459 1.099 . . . . 10.0 109.991 -176.248 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 2.0 ptpt -73.85 -24.91 59.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 10.0 109.301 -175.541 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 79.71 -75.99 2.06 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.505 1.128 . . . . 10.0 110.957 179.573 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -110.0 71.81 0.77 Allowed 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.315 -0.994 . . . . 10.0 108.315 -174.287 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 70.0 177.66 0.26 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 10.0 109.316 161.943 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -121.79 121.23 36.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 10.0 109.323 160.35 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 37.8 m -75.59 81.64 2.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 10.0 110.008 -172.47 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 17.0 p -60.88 143.72 54.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.103 . . . . 10.0 108.342 177.058 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 3.7 p -103.37 -11.29 9.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.134 . . . . 10.0 109.296 178.921 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -165.79 162.09 18.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 10.0 109.326 -171.14 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 71.4 m-80 -71.76 -42.44 67.21 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 10.0 109.317 -174.635 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 6.8 p30 -63.27 -34.59 78.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 10.0 109.315 178.709 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 50.0 t80 -72.27 -34.59 68.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 10.0 110.997 -176.904 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.413 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 8.5 t -66.04 -51.38 58.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 10.0 108.276 170.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 37.9 t70 -57.38 -49.19 76.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.566 1.166 . . . . 10.0 109.326 -162.691 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 3.7 p-10 -69.32 -30.32 68.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 10.0 109.3 -175.157 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 53.5 tt0 -80.17 -23.37 41.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 10.0 110.329 -174.733 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.975 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 85.9 m -70.48 -53.78 14.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 10.0 108.32 174.058 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.5 ptpt -81.22 -7.35 59.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 10.0 109.361 -170.035 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 4.9 tmm? -47.8 -36.5 11.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.116 . . . . 10.0 111.013 166.958 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 38.6 ttmt -146.01 -64.04 0.31 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.105 . . . . 10.0 109.259 -174.314 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 23.4 mtpt -78.98 -53.12 7.36 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.112 . . . . 10.0 109.269 -151.694 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.408 ' HB1' ' O ' ' A' ' 43' ' ' GLU . . . -124.63 -173.27 2.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 10.0 109.311 -151.637 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 51.7 m -84.82 -30.74 24.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 10.0 109.953 176.559 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 173.17 -149.07 10.86 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.487 1.117 . . . . 10.0 110.989 -177.858 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 143.43 -162.41 27.63 Favored Glycine 0 CA--C 1.53 1.015 0 N-CA-C 110.978 -0.849 . . . . 10.0 110.978 162.938 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 55.5 m-70 -141.49 166.96 23.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 0.784 . . . . 10.0 109.609 -164.902 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 43.9 t -103.25 99.5 9.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 10.0 108.294 -171.43 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 6.0 t80 -117.6 134.83 54.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 10.0 111.033 -175.705 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . 0.446 ' O ' ' C ' ' A' ' 38' ' ' MET . . . 45.44 62.83 2.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 10.0 109.335 -177.475 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' MET . . . . . 0.446 ' C ' ' O ' ' A' ' 37' ' ' ALA . 19.9 ptt? 31.46 48.65 0.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 10.0 111.01 -176.274 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 49.9 m -151.84 133.81 14.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 10.0 110.018 175.6 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.975 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 48.9 t -71.89 96.35 1.67 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 10.0 108.296 -175.51 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 65.5 t80 -75.85 92.94 3.11 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.13 . . . . 10.0 110.957 173.784 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . 0.59 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 98.7 m -86.69 148.63 25.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 10.0 108.313 -172.124 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . 0.408 ' O ' ' HB1' ' A' ' 30' ' ' ALA . 96.7 mt-10 -119.25 129.65 55.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 10.0 110.285 -168.566 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 79.35 57.39 3.16 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.588 1.18 . . . . 10.0 111.044 179.787 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 21.5 mt -87.83 155.96 52.8 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.496 0.762 . . . . 10.0 109.288 -174.748 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 152.41 40.55 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.508 1.793 . . . . 10.0 110.966 176.308 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -75.9 -18.71 59.28 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 10.0 110.296 -165.038 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 3.8 p-10 -86.32 -10.08 55.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.101 . . . . 10.0 109.275 -172.936 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -83.8 139.68 32.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 10.0 109.344 -177.185 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 13.8 tmtt? -82.57 128.31 34.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.088 . . . . 10.0 109.316 171.107 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 12.2 m -133.24 158.16 42.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 10.0 109.301 -175.441 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 11.6 t -111.74 149.46 31.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.552 1.158 . . . . 10.0 109.97 164.87 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.1 p-10 -141.32 48.56 1.66 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.532 1.145 . . . . 10.0 109.28 171.081 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 16.3 p -130.31 33.67 4.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 10.0 110.016 -161.267 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 55.38 50.78 14.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.556 1.16 . . . . 10.0 109.338 175.044 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 96.5 m 59.72 70.72 0.62 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 10.0 110.37 167.313 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 8.4 p30 -84.8 -20.02 31.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 10.0 109.308 163.4 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.509 ' O ' ' C ' ' A' ' 59' ' ' CYS . 59.4 mt -87.46 157.49 3.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 10.0 109.329 176.937 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.509 ' C ' ' O ' ' A' ' 58' ' ' ILE . 34.5 m -38.14 -58.76 0.93 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 10.0 108.298 -169.269 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.98 0 O-C-N 124.476 1.11 . . . . 10.0 111.015 -176.966 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 13.6 ptmt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.308 -0.627 . . . . 10.0 109.308 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -145.27 148.16 33.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 10.0 109.31 179.146 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 157.66 -157.67 28.37 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.517 1.136 . . . . 10.0 111.012 -179.778 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 4.4 m-85 -100.89 109.91 59.39 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.47 0.747 . . . . 10.0 111.003 174.605 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 154.99 42.8 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.518 1.799 . . . . 10.0 111.036 -173.616 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 m -127.65 142.65 43.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 10.0 109.269 177.764 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -179.9 -71.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 10.0 109.324 167.864 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.6 p -80.73 -15.62 56.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 10.0 109.998 -149.209 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.473 ' HZ1' ' H ' ' A' ' 14' ' ' SER . 0.0 OUTLIER -123.57 16.49 9.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 10.0 109.309 174.826 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 85.22 -66.18 3.88 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.481 1.113 . . . . 10.0 111.031 -179.091 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 85.1 m -122.14 117.48 26.36 Favored 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 108.309 -0.997 . . . . 10.0 108.309 -176.584 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 24.0 mmtm 75.82 110.45 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 10.0 109.288 152.779 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 9.2 mp -67.63 109.93 3.5 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.505 1.128 . . . . 10.0 109.315 158.686 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.473 ' H ' ' HZ1' ' A' ' 9' ' ' LYS . 68.7 m -112.67 108.79 17.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 10.0 109.974 -168.556 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.7 p -68.24 154.89 40.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 10.0 108.291 174.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 27.8 m -129.53 17.28 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 10.0 109.309 176.332 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -169.47 154.91 5.9 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 10.0 109.296 -178.828 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 66.9 m-80 -62.08 -41.21 97.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.514 1.134 . . . . 10.0 109.275 -162.368 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.3 p30 -81.31 -25.45 36.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.474 1.108 . . . . 10.0 109.266 -172.293 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 52.9 t80 -61.52 -34.48 75.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 10.0 111.007 -158.514 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.403 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 44.8 t -59.45 -44.23 92.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 10.0 108.269 -176.515 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 27.1 t70 -61.17 -50.91 71.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 10.0 109.272 -164.511 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.5 p-10 -68.11 -39.06 82.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 10.0 109.321 179.445 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 62.8 tt0 -58.58 -36.7 74.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 10.0 110.315 -178.437 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 1.05 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 78.0 m -83.13 -51.71 7.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 10.0 108.294 -174.527 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 9.1 ptmm? -72.29 -24.43 61.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.111 . . . . 10.0 109.257 -160.601 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 20.2 ptt? -62.88 -25.39 68.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 10.0 110.996 -171.744 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.43 -57.39 0.09 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 10.0 109.327 -172.381 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 60.0 mmtt -62.07 -51.97 65.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 10.0 109.344 -162.443 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -137.79 -176.82 4.55 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.508 1.13 . . . . 10.0 109.301 -160.741 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 48.2 t -80.47 -36.25 33.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 10.0 110.005 174.426 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -156.43 -164.69 13.69 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.54 1.15 . . . . 10.0 110.949 178.718 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 174.19 163.88 28.29 Favored Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.012 -0.835 . . . . 10.0 111.012 175.796 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 69.1 t60 -143.57 150.07 38.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 0.745 . . . . 10.0 109.572 174.263 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 52.8 t -84.2 87.5 7.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 10.0 108.314 -171.335 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 79.1 t80 -67.1 151.0 48.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 10.0 110.969 162.204 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -58.52 -40.89 84.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 10.0 109.32 -160.353 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -73.96 -40.7 62.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.434 1.084 . . . . 10.0 110.949 -170.733 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.9 m -173.72 169.09 4.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.146 . . . . 10.0 109.995 -175.121 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 1.05 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 20.2 t -67.19 107.51 2.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 10.0 108.282 -173.091 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 74.7 t80 -79.08 97.89 6.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 10.0 111.03 170.171 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . 0.526 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 84.5 m -87.4 147.46 25.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 10.0 108.271 -175.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 44.9 mt-10 -128.63 123.75 34.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 10.0 110.307 -167.284 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 85.09 44.66 6.21 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.498 1.124 . . . . 10.0 111.022 -176.688 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 22.9 mt -73.64 157.66 87.29 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.533 0.784 . . . . 10.0 109.268 171.178 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 156.63 42.89 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.518 1.799 . . . . 10.0 111.002 167.95 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 46.8 mt-10 -71.33 -20.91 62.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 10.0 110.31 -166.701 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 19.1 p30 -82.68 -9.92 59.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 1.14 . . . . 10.0 109.283 -173.219 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -76.09 149.0 37.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 10.0 109.312 -176.854 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 29.4 tptp -101.44 124.29 46.87 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 10.0 109.324 -179.894 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 2.4 m -129.87 170.33 19.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 10.0 109.284 -179.073 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 15.3 t -114.44 156.36 24.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 10.0 109.993 144.79 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 43.9 p-10 -145.23 33.34 1.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 10.0 109.331 172.277 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 10.9 p -145.43 61.7 1.28 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 10.0 109.985 -172.517 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.64 48.27 16.79 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 10.0 109.291 178.93 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 57' ' ' ASN . 3.1 m 74.89 -74.24 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 10.0 110.404 168.074 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 56' ' ' THR . 7.8 p30 33.7 42.34 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 10.0 109.266 -168.1 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 8.4 mt -144.51 138.41 23.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 10.0 109.334 177.414 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 14.1 m 44.2 59.34 3.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.562 1.164 . . . . 10.0 108.318 -163.341 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.974 0 O-C-N 124.505 1.128 . . . . 10.0 110.997 -178.844 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 29.7 tptt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.316 -0.624 . . . . 10.0 109.316 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -149.23 142.53 25.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 10.0 109.369 -178.538 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 153.65 -141.25 8.15 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.51 1.131 . . . . 10.0 110.997 179.788 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 9.2 m-85 -108.05 102.87 47.92 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.514 0.773 . . . . 10.0 110.999 -178.662 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 149.42 36.75 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.45 1.763 . . . . 10.0 111.016 -167.333 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 1.9 p -143.88 124.69 9.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.446 1.091 . . . . 10.0 109.327 174.074 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -170.3 -73.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.11 . . . . 10.0 109.289 173.222 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.9 p -81.7 -21.36 38.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 10.0 109.984 -175.676 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.6 -12.46 27.42 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 10.0 109.305 -172.328 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 84.81 -67.74 3.63 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.537 1.148 . . . . 10.0 110.972 167.198 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 96.7 m -135.63 54.73 1.9 Allowed 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.268 -1.012 . . . . 10.0 108.268 -177.171 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 70.65 165.26 0.28 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 10.0 109.251 167.912 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 11.1 mp -74.64 -32.31 62.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.584 1.177 . . . . 10.0 109.304 164.452 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.436 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 1.4 m 72.46 -54.7 0.68 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 10.0 110.0 -172.174 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.436 ' SG ' ' O ' ' A' ' 14' ' ' SER . 0.6 OUTLIER 74.12 134.64 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.449 1.093 . . . . 10.0 108.263 160.127 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 6.6 p -135.38 14.97 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 10.0 109.276 177.666 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -165.65 150.0 8.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 10.0 109.337 -173.577 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 23.0 m120 -74.25 -43.92 55.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 10.0 109.312 -168.756 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 6.4 p30 -64.12 -36.24 83.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 10.0 109.282 -179.698 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 68.1 t80 -64.42 -33.46 75.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 10.0 110.971 -173.61 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.564 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 12.5 t -76.3 -58.61 3.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 10.0 108.31 172.292 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 25.4 t0 -60.43 -42.35 95.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 10.0 109.28 -158.717 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.0 p30 -60.3 -32.58 71.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.118 . . . . 10.0 109.336 -174.498 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 36.2 tt0 -88.75 -27.57 21.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 10.0 110.301 -175.248 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.733 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 97.2 m -62.23 -55.11 31.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.153 . . . . 10.0 108.298 172.665 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -75.2 -15.31 60.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 10.0 109.31 -168.825 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 53.1 ttm -50.59 -48.9 57.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 10.0 110.962 -174.03 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 19.6 pttp -172.14 -44.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.147 . . . . 10.0 109.267 -170.171 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 3.4 mmpt? -53.92 -45.42 71.17 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.54 1.15 . . . . 10.0 109.292 -177.288 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -143.28 -179.13 6.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 10.0 109.299 -163.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 19.4 m -82.3 -30.71 30.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 10.0 110.011 175.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 160.21 -173.12 36.79 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.545 1.153 . . . . 10.0 110.997 -175.424 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 154.35 -151.14 22.86 Favored Glycine 0 CA--C 1.531 1.05 0 N-CA-C 110.977 -0.849 . . . . 10.0 110.977 169.822 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 31.3 t60 -145.42 153.42 41.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.559 0.799 . . . . 10.0 109.569 -154.376 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 35.1 t -90.84 99.09 12.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 10.0 108.319 177.645 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 67.2 t80 -116.45 128.25 55.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 10.0 110.976 -171.335 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 43.97 52.17 6.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 10.0 109.304 172.773 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 9.5 tpt 56.98 39.81 29.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 10.0 110.983 173.354 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 74.9 m -156.68 145.19 19.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 10.0 110.015 165.188 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.733 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 35.4 t -78.41 99.29 6.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 10.0 108.289 -176.908 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 71.6 t80 -78.55 95.96 5.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.107 . . . . 10.0 111.018 176.355 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . 0.635 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 83.5 m -96.58 154.12 17.46 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.111 . . . . 10.0 108.264 -179.641 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 44.7 mt-10 -129.89 132.44 46.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.132 . . . . 10.0 110.316 -171.847 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 88.1 57.55 1.89 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.444 1.09 . . . . 10.0 111.02 179.656 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -89.03 158.3 47.22 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.542 0.79 . . . . 10.0 109.331 -178.747 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 156.34 42.77 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.521 1.801 . . . . 10.0 110.955 160.615 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 55.4 mm-40 -64.3 -31.45 72.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 10.0 110.303 -172.274 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 19.8 p30 -73.65 -19.41 60.85 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.541 1.151 . . . . 10.0 109.279 -172.497 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -86.1 93.24 8.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.127 . . . . 10.0 109.301 178.4 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 14.9 tmtt? -60.57 136.56 58.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 10.0 109.306 -177.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 4.5 m -120.89 145.54 27.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 10.0 109.3 177.108 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 4.0 t -82.55 160.9 22.47 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.513 1.133 . . . . 10.0 110.018 157.423 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 36.7 p-10 -147.25 34.71 0.89 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.477 1.111 . . . . 10.0 109.314 -179.455 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 10.9 p -161.45 71.12 0.37 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 10.0 110.009 -178.094 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 54.47 57.65 5.61 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 10.0 109.271 168.35 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.404 ' O ' ' C ' ' A' ' 57' ' ' ASN . 2.1 m 76.82 -69.94 0.14 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 10.0 110.37 169.913 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . 0.404 ' C ' ' O ' ' A' ' 56' ' ' THR . 6.8 p30 33.01 50.12 0.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 1.098 . . . . 10.0 109.3 -167.033 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.465 ' O ' ' C ' ' A' ' 59' ' ' CYS . 0.1 OUTLIER -155.26 162.8 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 10.0 109.34 176.178 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.465 ' C ' ' O ' ' A' ' 58' ' ' ILE . 0.6 OUTLIER -38.61 -54.87 1.5 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.557 1.161 . . . . 10.0 108.313 -177.205 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 O-C-N 124.478 1.111 . . . . 10.0 111.048 176.529 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 32.5 ttmt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.308 -0.627 . . . . 10.0 109.308 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -150.44 126.75 10.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 10.0 109.304 176.131 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 178.98 -158.59 22.88 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.475 1.11 . . . . 10.0 110.988 -168.452 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 83.0 m-85 -120.52 95.73 49.0 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.501 0.765 . . . . 10.0 111.01 -179.1 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 139.09 24.07 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.52 1.8 . . . . 10.0 111.026 -172.519 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 26.9 m -135.35 140.12 45.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 10.0 109.307 154.635 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -165.64 -73.53 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 10.0 109.289 177.074 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 89.1 p -82.47 -30.66 29.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 10.0 110.026 -178.395 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.44 -14.17 59.76 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 10.0 109.291 177.359 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 85.63 -66.38 3.78 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.526 1.141 . . . . 10.0 111.002 171.698 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 80.5 m -134.55 168.04 19.69 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 108.314 -0.995 . . . . 10.0 108.314 173.144 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -74.94 155.43 37.43 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 10.0 109.311 -168.65 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.0 mm? -88.14 -18.51 28.63 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.45 1.094 . . . . 10.0 109.318 -167.388 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 28.6 m 56.15 84.54 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 10.0 110.037 -175.059 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.5 p -63.76 149.58 46.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 10.0 108.317 -179.725 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.4 t -127.56 17.76 3.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.106 . . . . 10.0 109.292 168.347 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -163.49 154.67 16.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 10.0 109.284 -175.649 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 26.5 m120 -77.14 -48.47 17.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 10.0 109.285 -170.523 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 17.1 p-10 -64.2 -34.85 79.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 10.0 109.277 -176.07 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 69.2 t80 -59.49 -41.34 89.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 10.0 110.97 -178.598 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 35.1 t -72.44 -51.16 21.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 10.0 108.297 178.718 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 15.3 t70 -52.62 -58.37 7.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 10.0 109.262 -168.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.0 p30 -63.58 -33.74 76.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.575 1.172 . . . . 10.0 109.353 -172.701 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 18.7 tt0 -72.63 -29.15 63.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 10.0 110.31 -173.88 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.716 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 97.6 m -78.47 -54.07 6.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 10.0 108.293 178.805 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -75.14 -20.87 59.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 10.0 109.313 -158.246 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 23.0 ptt? -63.21 -27.21 69.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 10.0 111.015 -172.123 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.8 tmtp? -159.63 -56.51 0.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 10.0 109.286 -170.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 58.3 mmtt -59.24 -45.77 90.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 10.0 109.296 -165.876 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -140.3 -179.37 5.96 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.491 1.119 . . . . 10.0 109.309 -164.144 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 78.3 p -83.34 -35.88 24.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 10.0 109.992 170.421 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -150.47 -173.57 20.77 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.498 1.124 . . . . 10.0 111.024 -179.426 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 176.65 158.77 20.84 Favored Glycine 0 CA--C 1.53 0.999 0 N-CA-C 110.978 -0.849 . . . . 10.0 110.978 176.096 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 88.4 m-70 -144.55 157.48 44.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 0.78 . . . . 10.0 109.581 176.175 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 49.4 t -87.93 99.19 11.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 10.0 108.375 -174.645 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 38.0 t80 -79.41 158.18 27.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 10.0 110.992 168.827 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -54.81 -37.3 65.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 10.0 109.285 -164.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -74.6 -41.54 60.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 1.143 . . . . 10.0 110.976 -174.082 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 m -179.62 174.24 0.98 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 10.0 109.982 -165.248 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.716 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 44.2 t -68.22 115.87 8.18 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.542 1.151 . . . . 10.0 108.274 -178.316 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 27.2 t80 -96.59 99.93 11.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 10.0 111.016 174.583 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 79.6 m -83.36 148.23 27.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 10.0 108.305 -178.097 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.9 mt-10 -136.27 137.22 40.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 10.0 110.297 -166.253 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 70.43 68.71 1.56 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.447 1.092 . . . . 10.0 111.002 -170.838 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 16.7 mt -98.48 156.29 35.87 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.504 0.767 . . . . 10.0 109.28 -178.552 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 154.31 42.28 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.479 1.778 . . . . 10.0 111.006 162.506 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -80.04 -14.94 58.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 10.0 110.306 -164.394 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 28.3 p-10 -71.83 -25.61 62.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 10.0 109.321 -175.119 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -82.96 121.42 26.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.556 1.16 . . . . 10.0 109.316 -178.599 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -76.53 149.42 36.69 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 10.0 109.256 174.693 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 12.1 m -135.46 147.57 28.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 10.0 109.316 -169.397 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 4.9 t -82.78 153.72 25.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.564 1.165 . . . . 10.0 110.011 159.027 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 4.8 p-10 -152.85 38.35 0.52 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 10.0 109.331 174.573 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.5 p -153.01 62.83 0.78 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 1.106 . . . . 10.0 109.98 -174.727 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.47 55.34 6.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 10.0 109.331 173.051 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 3.8 m 78.54 -69.08 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 10.0 110.382 166.882 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 3.9 p-10 36.25 42.17 0.17 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 10.0 109.3 -169.094 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.47 ' O ' ' C ' ' A' ' 59' ' ' CYS . 3.2 mt -145.02 154.95 13.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 10.0 109.288 -172.273 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.47 ' C ' ' O ' ' A' ' 58' ' ' ILE . 2.1 m -39.78 -57.2 1.6 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 10.0 108.327 -169.471 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.972 0 O-C-N 124.529 1.143 . . . . 10.0 111.026 177.721 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 40.7 tptt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 -146.95 144.45 29.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 10.0 109.304 -176.796 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 151.25 -152.5 24.29 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.545 1.153 . . . . 10.0 110.994 -179.241 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 8.2 m-85 -100.93 115.89 64.73 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.48 0.753 . . . . 10.0 110.991 178.886 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 139.91 24.84 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.497 1.788 . . . . 10.0 111.034 -178.759 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 1.5 m -145.62 97.44 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 10.0 109.296 -170.663 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -159.62 -71.14 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 10.0 109.336 179.082 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 68.2 p -75.76 -30.27 59.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.125 . . . . 10.0 109.977 -177.755 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.13 -21.82 19.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.125 . . . . 10.0 109.326 -175.834 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 76.89 -75.65 1.68 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.53 1.144 . . . . 10.0 111.002 177.72 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 11.6 m -112.52 57.5 0.65 Allowed 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.337 -0.986 . . . . 10.0 108.337 -171.665 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.1 mptt 59.54 -174.71 0.1 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 10.0 109.316 174.747 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -141.89 149.81 40.72 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.508 1.13 . . . . 10.0 109.292 161.175 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 77.5 p -88.08 102.7 15.03 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.507 1.129 . . . . 10.0 110.013 -172.248 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.0 p -64.8 141.06 58.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 10.0 108.29 178.262 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 48.9 t -97.69 -19.14 6.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 10.0 109.323 -179.944 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -170.32 163.39 8.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 10.0 109.277 -166.868 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 70.7 m-20 -60.85 -46.75 89.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 10.0 109.297 -174.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 10.7 p-10 -65.15 -35.85 82.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 10.0 109.287 -177.29 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 30.9 t80 -65.27 -35.23 80.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 10.0 111.047 -174.846 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 26.1 t -73.02 -55.82 5.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 10.0 108.334 173.22 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 37.4 t0 -60.48 -46.99 88.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.163 . . . . 10.0 109.301 -161.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -63.31 -30.72 71.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 10.0 109.241 -175.737 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 51.6 tt0 -80.31 -35.49 35.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 10.0 110.332 -175.93 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 1.031 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 84.9 m -69.53 -49.36 55.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 10.0 108.309 179.848 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.9 ptpt -71.61 -17.01 62.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 10.0 109.327 -170.059 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 27.1 ttm -50.19 -41.39 49.46 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 10.0 110.974 179.239 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.6 tmmt? -165.1 -52.72 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 10.0 109.317 -164.953 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 3.9 mmpt? -57.68 -44.13 85.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 10.0 109.276 -168.641 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.412 ' HB2' ' HG ' ' A' ' 45' ' ' LEU . . . -143.39 -179.16 6.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 10.0 109.3 -160.847 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 49.6 m -84.44 -34.77 23.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 10.0 109.996 170.201 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -154.8 -170.31 20.38 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.493 1.121 . . . . 10.0 111.025 178.869 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -175.03 168.1 40.53 Favored Glycine 0 CA--C 1.53 0.969 0 N-CA-C 111.003 -0.839 . . . . 10.0 111.003 174.082 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 61.9 t-80 -142.77 157.69 44.38 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.476 0.75 . . . . 10.0 109.571 172.712 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 49.5 t -88.49 105.24 17.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 10.0 108.276 -173.76 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 56.0 t80 -90.67 156.57 18.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 10.0 111.03 166.308 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -55.36 -37.88 68.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 10.0 109.311 -163.372 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 84.6 mmm -79.08 -43.03 24.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 10.0 111.037 -172.141 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 46.8 m -166.07 166.27 17.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 10.0 109.985 -166.62 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 1.031 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 38.8 t -64.27 111.22 2.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 10.0 108.259 175.121 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 87.8 t80 -87.35 98.09 11.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 10.0 111.057 174.062 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 91.6 m -87.17 153.2 21.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 10.0 108.308 -172.013 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.7 mt-10 -137.26 125.94 23.83 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 10.0 110.281 -163.926 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 78.42 67.12 1.65 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.446 1.091 . . . . 10.0 111.012 179.047 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.412 ' HG ' ' HB2' ' A' ' 30' ' ' ALA . 5.5 mp -97.57 160.52 28.5 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.511 0.771 . . . . 10.0 109.348 177.199 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 153.48 42.21 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.493 1.786 . . . . 10.0 110.999 157.836 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -70.23 -19.24 63.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 10.0 110.29 -164.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.4 p-10 -70.04 -26.7 64.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.101 . . . . 10.0 109.308 -176.564 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -85.67 99.12 11.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 10.0 109.302 179.254 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 15.0 tmtt? -67.52 137.11 55.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 10.0 109.302 -177.694 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 6.2 m -127.84 150.27 33.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 10.0 109.267 175.908 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 26.9 t -90.94 147.03 23.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.154 . . . . 10.0 110.019 165.189 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 25.7 p-10 -128.97 31.97 4.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 10.0 109.301 163.011 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.3 p -122.55 47.7 1.89 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 10.0 109.986 -163.922 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 57.38 44.2 22.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 10.0 109.254 164.926 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 62.1 m 55.72 68.38 0.87 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 10.0 110.395 171.062 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 8.6 p30 -85.83 -22.74 27.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 10.0 109.286 179.577 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 48.9 mt -88.92 152.84 3.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.115 . . . . 10.0 109.273 167.683 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 4.3 p -55.76 -30.07 60.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.121 . . . . 10.0 108.291 -146.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 O-C-N 124.525 1.141 . . . . 10.0 111.039 178.423 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 46.0 tttp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.313 -0.625 . . . . 10.0 109.313 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 18.4 m-20 -152.35 154.23 35.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 10.0 109.247 -169.183 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 133.95 -133.3 6.82 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.555 1.159 . . . . 10.0 110.996 172.076 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 72.8 m-85 -112.75 104.83 56.04 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.519 0.776 . . . . 10.0 111.0 -170.589 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 144.96 31.08 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.493 1.786 . . . . 10.0 110.983 -169.213 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -142.49 134.97 26.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 10.0 109.296 174.86 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -169.1 -68.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.149 . . . . 10.0 109.316 164.227 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.0 p -74.41 -34.99 63.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 10.0 110.017 -179.682 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -85.4 -18.64 33.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 10.0 109.248 -177.096 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 86.05 -65.48 3.87 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.497 1.123 . . . . 10.0 110.979 170.641 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 8.6 m -125.0 169.97 11.59 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.299 -1.0 . . . . 10.0 108.299 -173.206 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.446 ' HD2' HG23 ' A' ' 56' ' ' THR . 0.0 OUTLIER -52.21 139.38 23.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 10.0 109.273 -177.079 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.9 pp -104.74 129.09 53.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 10.0 109.289 -177.096 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 80.2 p -84.28 86.39 7.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 10.0 110.023 -173.689 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.6 p -65.35 146.76 54.51 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.514 1.134 . . . . 10.0 108.307 173.17 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.4 t -126.59 15.88 3.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 10.0 109.307 176.592 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -166.1 151.04 8.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 10.0 109.288 -176.617 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 23.4 m120 -71.25 -45.53 63.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 10.0 109.272 -171.737 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.1 p30 -64.37 -29.77 70.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 10.0 109.297 -177.808 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 71.8 t80 -78.68 -13.37 59.85 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.55 1.156 . . . . 10.0 110.977 -173.709 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 17.8 t -90.34 -53.44 4.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 10.0 108.293 168.152 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 39.2 t0 -62.3 -35.71 79.88 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.128 . . . . 10.0 109.298 -164.812 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 27.0 p-10 -64.25 -35.99 82.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 10.0 109.321 -177.888 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 51.8 tt0 -77.38 -34.94 54.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 10.0 110.309 -178.349 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 73.5 m -63.29 -55.75 22.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.107 . . . . 10.0 108.285 178.294 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -73.5 -16.46 61.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 10.0 109.342 -168.161 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 11.9 ttm -48.06 -49.53 31.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 10.0 111.014 178.157 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -171.74 -47.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 10.0 109.305 -160.132 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 12.1 mmpt? -54.11 -46.87 72.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.529 1.143 . . . . 10.0 109.287 -174.009 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.458 ' HB2' ' HG ' ' A' ' 45' ' ' LEU . . . -147.86 -179.4 6.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 10.0 109.29 -163.421 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 20.6 m -74.76 -34.51 62.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.436 1.085 . . . . 10.0 109.997 171.059 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 174.62 -171.98 45.03 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.45 1.094 . . . . 10.0 110.973 179.154 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 169.7 -162.68 36.16 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 111.044 -0.822 . . . . 10.0 111.044 174.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -153.71 162.58 41.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 0.788 . . . . 10.0 109.621 -172.117 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 53.9 t -85.69 101.0 12.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 10.0 108.282 -173.623 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 47.2 t80 -75.73 156.97 34.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.155 . . . . 10.0 110.98 166.313 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -54.87 -39.26 68.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.568 1.167 . . . . 10.0 109.326 -161.174 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 38.4 mtm -78.95 -38.48 37.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 10.0 110.97 -171.648 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.6 m -175.86 170.78 2.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 10.0 109.99 -166.31 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 25.3 t -69.05 117.36 10.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 10.0 108.293 -175.952 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 74.7 t80 -96.96 120.13 36.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 10.0 110.995 171.844 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 77.8 m -109.39 153.8 23.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 10.0 108.279 179.229 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 11.1 tt0 -137.45 134.11 35.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 10.0 110.273 -173.619 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 85.05 67.76 1.4 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.481 1.113 . . . . 10.0 111.028 179.508 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.458 ' HG ' ' HB2' ' A' ' 30' ' ' ALA . 5.0 mp -105.47 157.12 35.19 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.459 0.741 . . . . 10.0 109.314 179.132 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 158.74 42.17 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.496 1.787 . . . . 10.0 111.017 161.729 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -76.53 -13.38 60.09 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 10.0 110.334 -163.604 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 26.5 p-10 -74.76 -23.7 58.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 10.0 109.286 -176.936 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.91 129.14 34.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 10.0 109.282 -176.147 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -85.93 129.99 34.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 10.0 109.309 -178.135 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.5 m -128.61 162.41 35.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 10.0 109.327 -179.778 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 13.3 t -94.82 149.05 21.66 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 10.0 109.981 152.179 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 32.9 p-10 -140.46 31.74 1.89 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 10.0 109.363 169.637 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.6 p -149.77 55.84 0.96 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.557 1.161 . . . . 10.0 110.024 -174.491 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 57.96 58.22 3.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 10.0 109.304 174.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.446 HG23 ' HD2' ' A' ' 12' ' ' LYS . 9.4 m 77.57 -72.61 0.09 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 10.0 110.406 161.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 56' ' ' THR . 4.0 p-10 37.21 37.6 0.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.568 1.168 . . . . 10.0 109.293 -175.577 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 6.5 mt -149.49 130.21 4.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.423 1.077 . . . . 10.0 109.321 178.182 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 55.7 m 41.83 48.04 3.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 10.0 108.302 -161.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.017 0 O-C-N 124.494 1.121 . . . . 10.0 111.012 -171.334 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.316 -0.624 . . . . 10.0 109.316 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.7 m-20 -144.62 154.59 42.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 10.0 109.271 -175.2 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 147.08 -159.75 28.09 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.474 1.109 . . . . 10.0 111.02 176.362 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 4.7 m-85 -95.62 119.08 65.71 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.527 0.781 . . . . 10.0 110.982 176.849 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 133.14 16.27 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.5 1.789 . . . . 10.0 110.975 -176.313 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 1.5 m -139.48 85.2 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.544 1.153 . . . . 10.0 109.31 -174.227 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -159.52 -68.05 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 10.0 109.328 -178.608 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 93.6 p -66.46 -40.4 89.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 10.0 109.958 -173.927 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.78 -21.88 20.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 10.0 109.341 178.637 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 94.04 -69.06 1.39 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.52 1.137 . . . . 10.0 110.977 -177.12 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 56.4 m -133.15 81.49 1.94 Allowed 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.293 -1.003 . . . . 10.0 108.293 -170.341 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 27.3 mmtm 75.78 166.07 0.27 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.117 . . . . 10.0 109.336 150.918 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -146.15 146.98 31.05 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 10.0 109.285 157.717 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 43.4 t -86.69 -18.99 29.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 10.0 109.959 -171.35 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER 70.27 140.72 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.12 . . . . 10.0 108.31 -169.773 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.7 p -96.82 -12.16 8.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 10.0 109.321 -178.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -160.77 157.9 27.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 10.0 109.25 -177.289 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 66.7 m-80 -58.32 -39.25 78.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 10.0 109.283 -169.781 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.5 p-10 -75.15 -29.91 60.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 10.0 109.302 -174.879 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 63.1 t80 -57.33 -36.82 71.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 10.0 110.988 -160.906 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 34.2 t -56.93 -46.21 82.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 10.0 108.277 -176.515 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 45.8 t0 -62.87 -49.53 74.47 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 10.0 109.285 -164.345 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.8 p-10 -69.7 -36.07 75.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 10.0 109.3 -178.892 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 23.0 tm0? -64.45 -32.14 73.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.114 . . . . 10.0 110.304 -179.256 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.651 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 77.8 m -77.67 -53.4 7.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 10.0 108.294 -179.781 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -73.64 -21.97 60.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 10.0 109.335 -159.332 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 21.0 ptt? -62.84 -24.6 67.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.456 1.098 . . . . 10.0 111.03 -175.046 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 28.6 tptp -149.25 -61.67 0.22 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 10.0 109.282 -172.486 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.3 mmtp -67.6 -49.25 64.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 10.0 109.316 -161.475 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -134.25 -175.75 3.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 10.0 109.295 -153.863 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 46.4 t -87.9 -35.19 17.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.548 1.155 . . . . 10.0 110.02 169.685 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -155.4 -169.63 20.04 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.494 1.121 . . . . 10.0 110.975 178.274 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -177.07 168.79 40.85 Favored Glycine 0 CA--C 1.53 1.029 0 N-CA-C 110.974 -0.85 . . . . 10.0 110.974 172.884 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 33.2 p80 -146.66 150.68 35.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 0.759 . . . . 10.0 109.605 171.314 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 46.6 t -82.57 88.8 6.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.098 . . . . 10.0 108.297 -176.02 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 52.3 t80 -74.13 155.98 37.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 10.0 111.003 169.128 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -57.63 -37.27 73.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 10.0 109.337 -162.445 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 73.7 mmm -76.93 -38.12 54.01 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 10.0 111.043 -172.616 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.5 m -175.88 165.07 2.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 1.155 . . . . 10.0 110.015 -172.723 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.651 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 13.4 t -61.37 107.47 0.78 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 10.0 108.305 176.801 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 58.3 t80 -85.83 104.99 16.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 10.0 111.016 174.4 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 91.1 m -89.6 154.14 20.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 10.0 108.286 -177.463 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 7.8 tt0 -135.69 121.59 19.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 10.0 110.329 -164.795 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 80.24 65.94 1.7 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.504 1.127 . . . . 10.0 111.003 177.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.6 mp -96.35 157.1 36.08 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.453 0.737 . . . . 10.0 109.307 176.345 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 158.19 42.27 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.51 1.795 . . . . 10.0 111.018 159.732 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 48.7 mt-10 -82.48 -2.63 53.95 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 10.0 110.287 -163.01 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.0 p-10 -74.06 -26.45 60.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 10.0 109.292 175.182 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -85.96 134.27 33.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 10.0 109.282 -178.384 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 10.4 tmtt? -97.95 129.39 44.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 10.0 109.264 -175.541 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 2.8 m -124.64 162.81 25.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.551 1.157 . . . . 10.0 109.283 -176.783 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 13.3 t -112.86 155.79 24.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 10.0 109.982 159.66 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 30.3 p-10 -131.17 28.82 4.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.1 . . . . 10.0 109.318 165.714 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.6 p -122.11 46.88 2.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.1 . . . . 10.0 110.007 -164.844 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 55.89 49.66 15.52 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 10.0 109.275 163.072 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 42.8 m 56.08 59.26 3.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 10.0 110.374 172.12 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 1.4 p30 -82.07 -17.94 44.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.13 . . . . 10.0 109.363 166.135 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 33.1 mt -111.2 152.86 13.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 10.0 109.272 165.373 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 5.7 m -39.95 -50.43 2.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.471 1.107 . . . . 10.0 108.279 -51.649 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.051 0 O-C-N 124.476 1.11 . . . . 10.0 110.954 -177.317 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 13.3 tptp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -145.7 149.59 34.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 10.0 109.324 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 151.82 -161.53 29.32 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.507 1.129 . . . . 10.0 111.007 175.132 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.413 ' HA ' ' HD3' ' A' ' 5' ' ' PRO . 68.4 m-85 -97.99 113.99 64.5 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.513 0.772 . . . . 10.0 110.948 178.822 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' PRO . . . . . 0.413 ' HD3' ' HA ' ' A' ' 4' ' ' TYR . 18.4 Cg_endo -75.01 151.52 39.59 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.507 1.793 . . . . 10.0 110.993 -170.506 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -151.95 129.75 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 10.0 109.274 178.247 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -168.77 -82.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.559 1.162 . . . . 10.0 109.298 178.019 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 93.6 p -85.08 -43.72 13.65 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 10.0 110.005 -160.642 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.7 -11.76 26.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 10.0 109.32 179.796 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 85.21 -77.91 2.05 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.474 1.109 . . . . 10.0 110.986 172.943 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 97.8 m -97.81 76.14 2.44 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 108.291 -1.003 . . . . 10.0 108.291 -163.814 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.2 mmtm 72.95 169.11 0.32 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 10.0 109.304 159.467 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 13.8 mt -97.87 -0.78 44.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 10.0 109.291 176.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.401 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 2.4 t 83.26 -58.7 0.15 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 10.0 110.027 164.362 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 14' ' ' SER . 27.4 p 40.07 85.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 10.0 108.298 -173.309 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 81.5 t -74.08 -16.6 16.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 10.0 109.305 -179.368 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -127.03 154.82 44.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 10.0 109.256 173.935 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 25.6 m120 -65.73 -37.17 85.65 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.53 1.144 . . . . 10.0 109.328 -160.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.5 p30 -78.9 -21.81 46.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 10.0 109.258 -173.147 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 31.0 t80 -68.85 -21.88 64.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 10.0 111.031 -158.741 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.519 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 16.5 t -58.52 -50.92 72.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 10.0 108.296 -179.822 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 35.2 t70 -62.01 -48.91 78.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 10.0 109.279 -159.957 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.8 p-10 -66.55 -34.08 77.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 10.0 109.334 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 14.5 tt0 -74.72 -25.24 58.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.525 1.141 . . . . 10.0 110.3 -175.285 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 1.204 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 99.2 m -80.85 -49.11 11.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 10.0 108.301 179.178 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -75.97 -10.33 59.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 10.0 109.286 -171.342 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 20.5 ttm -47.53 -43.43 24.9 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.145 . . . . 10.0 110.972 169.287 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.2 tmtp? -159.13 -56.26 0.06 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.126 . . . . 10.0 109.325 -161.506 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 22.1 mmtp -64.08 -50.25 69.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 10.0 109.289 -164.564 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -139.28 -170.97 3.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 10.0 109.326 -154.027 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 26.6 p -91.17 -33.81 15.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 10.0 110.011 172.102 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -159.12 -162.46 12.03 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.538 1.149 . . . . 10.0 110.989 178.516 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 175.38 173.71 41.36 Favored Glycine 0 CA--C 1.53 0.983 0 N-CA-C 111.003 -0.839 . . . . 10.0 111.003 171.925 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 41.7 t-80 -142.1 153.25 44.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.453 0.737 . . . . 10.0 109.599 169.052 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 25.1 t -86.71 97.12 10.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.456 1.097 . . . . 10.0 108.28 -176.828 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 23.9 t80 -106.14 133.0 51.54 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.521 1.138 . . . . 10.0 111.037 -176.635 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 42.94 49.33 5.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 10.0 109.303 -177.053 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 1.1 tmm? 54.94 41.51 31.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 10.0 111.006 175.044 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 3.7 m -157.65 148.56 21.25 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.552 1.157 . . . . 10.0 109.998 169.508 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 1.204 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 48.0 t -82.07 99.71 9.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 10.0 108.293 -166.156 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 86.1 t80 -76.91 96.3 4.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.163 . . . . 10.0 110.983 169.063 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . 0.671 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 93.3 m -88.66 151.54 22.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 10.0 108.312 -172.683 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 46.0 mt-10 -134.25 121.75 21.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.13 . . . . 10.0 110.289 -164.57 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 89.37 56.87 1.84 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.508 1.13 . . . . 10.0 111.037 176.158 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.4 mp -92.09 160.98 34.44 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.422 0.719 . . . . 10.0 109.367 177.181 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 152.69 40.9 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.533 1.807 . . . . 10.0 110.975 159.275 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 9.9 pt-20 -73.25 -15.77 61.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 10.0 110.286 -162.112 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 4.9 p-10 -71.65 -20.98 61.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 10.0 109.327 -176.516 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -80.77 125.51 30.16 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 10.0 109.311 -177.312 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -78.36 120.51 23.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.436 1.085 . . . . 10.0 109.344 179.068 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.0 m -124.82 147.02 29.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.133 . . . . 10.0 109.276 174.832 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 11.7 t -85.76 144.79 27.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 10.0 110.0 164.774 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 23.2 p-10 -116.06 28.0 8.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 10.0 109.292 166.322 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.9 p -126.77 40.84 3.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 10.0 110.006 -169.902 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 58.26 49.96 10.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 10.0 109.283 162.0 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 96.4 m 55.37 70.23 0.65 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 10.0 110.402 170.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 10.5 p30 -83.98 -19.3 34.8 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.524 1.14 . . . . 10.0 109.29 171.8 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 2.7 mp -77.84 135.09 26.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 10.0 109.305 176.695 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 30.4 m 44.72 47.32 8.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 10.0 108.301 -159.651 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.03 0 O-C-N 124.493 1.121 . . . . 10.0 111.027 171.723 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 37.9 tptt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.316 -0.624 . . . . 10.0 109.316 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -143.83 148.04 34.95 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 10.0 109.327 -179.636 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 150.34 -148.14 19.03 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.535 1.147 . . . . 10.0 111.041 178.549 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 32.5 m-85 -109.45 110.59 59.92 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.503 0.766 . . . . 10.0 110.994 -172.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 160.44 40.06 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.515 1.797 . . . . 10.0 110.995 -173.903 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -141.35 124.88 16.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 10.0 109.297 177.948 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -171.56 -77.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.135 . . . . 10.0 109.292 -173.001 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 5.7 p -75.2 -42.74 54.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 10.0 109.996 -153.472 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.13 9.0 11.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 10.0 109.321 178.338 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 83.58 -74.33 2.54 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.504 1.128 . . . . 10.0 111.03 178.755 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 96.2 m -89.43 71.72 8.03 Favored 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 108.257 -1.016 . . . . 10.0 108.257 -169.304 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 48.3 mmtt 71.42 168.06 0.31 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 10.0 109.259 162.867 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 18.5 mt -90.81 -7.41 52.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 10.0 109.328 174.778 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 4.6 t 78.78 -69.14 0.13 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 10.0 110.028 167.537 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 66.57 134.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 10.0 108.264 -165.584 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 28.6 m -131.57 16.02 1.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 10.0 109.284 172.436 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -168.43 157.89 9.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 10.0 109.297 -177.441 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 18.5 m120 -58.36 -41.94 85.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 10.0 109.333 -161.778 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.2 p30 -82.56 -24.26 34.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 10.0 109.29 -171.354 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 20.1 t80 -60.5 -36.3 78.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 10.0 111.02 -157.173 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.552 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 50.1 t -64.56 -51.22 63.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 10.0 108.343 179.714 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 47.7 t0 -63.95 -46.63 83.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 10.0 109.35 -158.788 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 4.3 p-10 -67.63 -29.36 68.66 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 10.0 109.34 -175.9 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 45.3 tt0 -81.23 -31.67 33.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 10.0 110.316 -177.093 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.836 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 74.5 m -74.53 -48.54 26.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 10.0 108.289 179.609 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 7.7 ptmm? -78.26 -7.87 57.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 10.0 109.305 -170.331 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 31.1 ttm -46.53 -43.32 16.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 10.0 110.982 175.675 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 21.6 pttp -171.07 -45.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.148 . . . . 10.0 109.318 -171.634 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 19.5 mmmt -54.69 -49.57 70.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 10.0 109.294 -174.13 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -129.79 177.17 7.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 10.0 109.317 -159.3 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 17.0 m -87.15 -32.87 19.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 10.0 109.993 170.255 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -155.99 -170.22 21.06 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.508 1.13 . . . . 10.0 110.96 177.361 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -173.79 168.66 41.58 Favored Glycine 0 CA--C 1.53 1.013 0 N-CA-C 111.012 -0.835 . . . . 10.0 111.012 171.946 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 49.1 t60 -141.65 144.89 34.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 0.751 . . . . 10.0 109.604 175.946 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 40.8 t -82.84 84.17 7.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 10.0 108.284 -179.674 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 53.7 t80 -75.59 150.78 37.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 10.0 110.993 169.731 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -59.15 -33.09 70.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 10.0 109.29 -162.547 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 10.1 ttt -81.87 -35.27 29.47 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 10.0 111.03 -170.57 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 m -176.09 168.05 2.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.118 . . . . 10.0 110.0 -174.489 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.836 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 24.7 t -66.48 106.5 1.77 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 10.0 108.32 178.478 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 79.8 t80 -86.7 96.11 10.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 10.0 111.022 175.31 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . 0.434 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 95.1 m -85.09 150.68 24.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 10.0 108.307 -176.022 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 41.2 mt-10 -134.52 129.85 35.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 10.0 110.345 -164.48 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 75.04 64.17 2.38 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.499 1.124 . . . . 10.0 110.994 174.349 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.1 mp -95.79 161.26 28.11 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.519 0.776 . . . . 10.0 109.309 178.191 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.08 153.82 41.68 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.548 1.815 . . . . 10.0 110.987 158.888 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 -70.59 -18.58 62.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 10.0 110.286 -163.24 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.1 p-10 -70.66 -26.96 63.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 10.0 109.292 -177.136 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -85.52 97.08 9.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 10.0 109.286 -179.72 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 15.0 tmtt? -64.04 133.51 53.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 10.0 109.329 -179.799 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 7.2 m -130.17 149.5 33.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 10.0 109.277 171.848 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 42.7 t -81.22 140.19 35.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 10.0 110.005 171.266 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 24.5 p-10 -121.26 34.5 5.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 10.0 109.342 171.657 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 33.1 p -126.03 39.7 3.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 10.0 109.994 -169.646 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 55.37 51.58 12.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.099 . . . . 10.0 109.316 172.273 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 81.7 m 54.08 66.68 1.17 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.415 1.072 . . . . 10.0 110.413 174.709 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 21.0 p-10 -68.47 -34.05 75.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.141 . . . . 10.0 109.318 174.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 13.6 mt -81.54 129.59 37.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.097 . . . . 10.0 109.288 177.589 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 62.7 m 44.51 57.02 4.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 10.0 108.3 -160.554 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.977 0 O-C-N 124.558 1.161 . . . . 10.0 111.008 171.963 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 59.3 pttt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.313 -0.625 . . . . 10.0 109.313 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 30.7 m-20 -117.89 154.12 32.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 10.0 109.31 -175.324 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 157.45 -159.11 29.53 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.52 1.137 . . . . 10.0 110.987 175.886 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 28.5 m-85 -104.3 111.48 65.19 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.496 0.762 . . . . 10.0 111.009 178.276 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 137.67 21.92 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.493 1.786 . . . . 10.0 110.991 -173.864 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 20.8 m -132.84 134.36 58.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 10.0 109.346 178.661 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -172.81 -76.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 10.0 109.299 176.746 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 65.7 p -82.05 -32.81 30.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 10.0 110.04 -172.887 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.8 ptpt -76.61 -24.16 53.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.128 . . . . 10.0 109.282 -177.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 87.95 -74.72 2.15 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.442 1.088 . . . . 10.0 111.009 -175.049 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 53.8 m -125.52 89.23 3.0 Favored 'General case' 0 C--N 1.324 -0.525 0 N-CA-C 108.337 -0.986 . . . . 10.0 108.337 -170.286 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 9.5 mptt 71.83 174.32 0.3 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 10.0 109.321 158.345 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 23.4 tp -140.99 96.14 2.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 10.0 109.304 -164.438 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 73.7 m -70.7 99.97 1.79 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 10.0 110.005 -170.276 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 29.9 p -74.84 144.94 43.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 10.0 108.282 174.587 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 34.4 m -111.56 -7.89 11.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 10.0 109.318 173.107 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -170.77 161.61 7.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.145 . . . . 10.0 109.31 -173.013 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 58.8 m-80 -74.78 -40.17 61.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 10.0 109.248 -174.502 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.0 p-10 -65.8 -36.82 84.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 10.0 109.265 178.594 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 51.3 t80 -66.0 -38.52 88.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.135 . . . . 10.0 110.968 -179.939 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 13.1 t -66.99 -54.87 17.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.091 . . . . 10.0 108.33 175.246 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 28.9 t70 -62.12 -48.54 79.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 10.0 109.263 -161.092 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.5 p30 -65.43 -30.73 71.56 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.519 1.137 . . . . 10.0 109.27 -175.363 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 14.2 tt0 -80.73 -31.84 35.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 10.0 110.326 -175.384 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 1.183 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 87.6 m -70.55 -48.99 52.7 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 10.0 108.284 178.632 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 14.8 ptpt -73.96 -12.79 60.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 10.0 109.293 -170.932 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 36.3 ttp -51.51 -35.49 40.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.558 1.161 . . . . 10.0 111.026 -178.6 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 16.2 pttp -169.1 -47.65 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.463 1.102 . . . . 10.0 109.282 -175.526 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.3 mmtp -54.96 -48.65 72.95 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.145 . . . . 10.0 109.33 -170.624 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -138.75 -171.76 3.15 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 10.0 109.293 -159.485 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 12.4 p -94.07 -29.24 15.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 10.0 110.034 171.16 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -162.27 -169.99 26.42 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.575 1.172 . . . . 10.0 111.018 -178.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -177.36 166.9 37.7 Favored Glycine 0 CA--C 1.53 0.979 0 N-CA-C 110.985 -0.846 . . . . 10.0 110.985 170.877 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 88.6 m-70 -139.01 163.47 32.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 0.746 . . . . 10.0 109.566 170.789 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 43.9 t -92.2 109.51 20.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 10.0 108.266 -170.562 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 4.9 t80 -101.52 159.92 14.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 10.0 111.008 169.595 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -57.49 -31.64 66.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.123 . . . . 10.0 109.281 -171.094 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 62.9 mtt -73.39 -43.9 59.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 10.0 111.01 -177.242 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 178.98 175.48 0.63 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 10.0 110.013 -172.278 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 1.183 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 35.1 t -60.03 105.78 0.43 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 10.0 108.28 168.767 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 85.8 t80 -79.42 98.09 6.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 10.0 110.988 172.08 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . 0.476 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 99.7 m -87.88 152.67 21.91 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.44 1.087 . . . . 10.0 108.317 -172.387 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.0 mt-10 -136.1 122.86 21.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.436 1.085 . . . . 10.0 110.3 -161.873 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 85.1 57.86 2.19 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.465 1.103 . . . . 10.0 110.99 177.849 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.3 mp -93.36 157.53 38.56 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.492 0.76 . . . . 10.0 109.299 174.405 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 156.51 42.88 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.493 1.786 . . . . 10.0 110.959 164.852 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 -69.67 -19.29 63.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 10.0 110.32 -162.812 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 4.8 p-10 -75.48 -21.25 58.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 10.0 109.259 -173.349 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.15 123.3 28.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 10.0 109.256 -174.502 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 29.6 tptp -77.2 122.15 24.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 10.0 109.288 -175.758 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 4.9 m -123.81 162.95 24.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 10.0 109.286 176.269 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 10.0 t -97.32 139.86 32.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 10.0 109.971 155.813 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 5.1 p-10 -144.52 40.08 1.3 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 10.0 109.303 174.276 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 28.9 p -149.81 44.66 0.92 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 10.0 110.029 -178.321 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.58 55.38 6.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 10.0 109.288 174.727 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 99.6 m 61.44 86.25 0.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 10.0 110.382 169.637 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 9.5 p30 -104.93 18.56 22.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 10.0 109.321 171.819 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -130.11 -169.91 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 10.0 109.26 177.384 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 1.9 p -56.02 -40.74 73.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 10.0 108.289 -165.474 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.979 0 O-C-N 124.489 1.118 . . . . 10.0 110.962 177.843 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 74.9 tttt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.318 -0.623 . . . . 10.0 109.318 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 32.5 m-20 -121.79 154.26 37.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.112 . . . . 10.0 109.318 -176.461 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 152.39 -151.88 23.67 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.482 1.114 . . . . 10.0 111.01 177.524 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 25.5 m-85 -108.27 106.36 58.47 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.473 0.749 . . . . 10.0 110.993 177.039 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 131.15 13.93 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.506 1.793 . . . . 10.0 110.969 -172.322 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 14.6 p -154.79 125.29 0.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 10.0 109.279 -175.452 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -172.18 -68.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 10.0 109.312 175.772 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 68.2 p -81.84 -37.02 27.65 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 10.0 109.969 -177.685 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.8 ptpt -80.07 -17.22 53.25 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 10.0 109.334 -174.456 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 92.94 -56.95 2.53 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.539 1.15 . . . . 10.0 111.027 165.14 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 52.1 m -129.03 167.04 18.07 Favored 'General case' 0 C--N 1.325 -0.459 0 N-CA-C 108.228 -1.027 . . . . 10.0 108.228 -176.005 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 40.5 mmtm -65.51 153.97 39.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 10.0 109.309 -167.159 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 47.4 mt -85.27 109.38 18.32 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.446 1.091 . . . . 10.0 109.274 172.849 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 78.6 p -83.33 94.35 7.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 10.0 110.016 -177.425 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 19.0 p -61.96 130.75 47.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 10.0 108.302 176.292 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 3.3 p -98.43 -7.65 9.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 10.0 109.304 -171.713 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -156.84 162.73 39.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 10.0 109.309 -176.592 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 65.8 m-80 -60.81 -41.7 96.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 10.0 109.27 -166.82 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.6 p-10 -76.96 -26.98 54.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 10.0 109.276 -173.417 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 41.0 t80 -60.19 -35.77 76.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 10.0 110.994 -156.543 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 40.5 t -61.26 -42.71 99.09 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 10.0 108.29 -176.041 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -61.23 -52.74 63.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 10.0 109.299 -167.077 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.0 p-10 -68.6 -33.16 73.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 10.0 109.298 -178.435 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 61.0 tt0 -66.67 -36.76 83.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 10.0 110.328 -177.948 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.838 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 96.8 m -78.41 -48.52 15.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 10.0 108.287 -175.698 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 7.1 ptmm? -76.51 -8.77 57.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 10.0 109.282 -171.772 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 32.0 ttm -43.32 -45.65 6.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 10.0 111.007 168.587 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 14.0 tmtt? -168.28 -51.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 10.0 109.287 -162.21 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.4 mptt -59.29 -52.43 65.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 10.0 109.3 -167.671 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -134.2 -176.9 4.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 10.0 109.325 -159.164 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 45.0 t -83.82 -35.94 23.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 10.0 109.961 172.903 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -157.73 -163.62 12.88 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.455 1.097 . . . . 10.0 110.985 -178.26 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 170.41 167.63 31.09 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.997 -0.841 . . . . 10.0 110.997 177.55 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 20.3 p80 -144.28 154.08 42.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 0.8 . . . . 10.0 109.601 171.568 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 51.7 t -85.5 90.79 8.06 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 10.0 108.263 -172.795 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 65.5 t80 -74.02 150.75 40.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 10.0 111.005 164.17 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -59.47 -39.06 82.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 10.0 109.27 -160.807 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 5.6 tpt -77.74 -39.49 44.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 10.0 111.028 -170.471 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 60.4 m -165.02 159.98 18.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 10.0 110.023 -173.655 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.838 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 17.5 t -63.89 106.14 0.96 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 10.0 108.352 177.729 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 66.2 t80 -83.58 103.75 13.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 10.0 111.026 174.345 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 99.3 m -89.6 158.13 17.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 10.0 108.287 -175.439 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 53.9 mt-10 -136.27 133.83 37.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 10.0 110.326 -171.385 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 73.8 58.61 4.39 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.493 1.121 . . . . 10.0 111.002 -179.3 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 9.3 mt -86.76 157.32 55.07 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.551 0.794 . . . . 10.0 109.295 175.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 149.58 36.81 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.486 1.782 . . . . 10.0 110.989 162.677 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 51.4 mt-10 -77.28 -16.35 59.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.148 . . . . 10.0 110.317 -159.867 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 4.5 p-10 -74.67 -19.85 60.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 10.0 109.291 -177.614 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.97 128.65 34.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 10.0 109.309 -178.643 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 14.9 tmtt? -80.46 136.22 36.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 10.0 109.292 -178.214 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 2.9 m -127.67 148.48 32.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.127 . . . . 10.0 109.307 -177.576 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 34.2 t -99.75 158.59 15.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 10.0 110.015 163.824 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 26.4 p-10 -129.91 22.56 5.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 10.0 109.339 166.459 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 21.2 p -120.24 39.98 3.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 10.0 109.982 -164.424 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 58.2 58.87 3.29 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 10.0 109.295 159.759 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 23.3 m 59.09 63.74 1.55 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 10.0 110.441 173.677 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 17.2 p-10 -79.22 -20.8 47.35 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.148 . . . . 10.0 109.275 -179.307 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 21.9 mt -109.36 141.07 25.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.513 1.133 . . . . 10.0 109.319 175.412 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 35.8 m 44.7 53.94 6.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 10.0 108.32 -160.226 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 O-C-N 124.567 1.167 . . . . 10.0 111.001 177.336 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 30.3 mtmt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.625 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -147.28 137.67 23.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 10.0 109.295 175.535 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 156.37 -148.22 17.87 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.468 1.105 . . . . 10.0 110.991 -177.938 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 27.5 m-85 -112.96 103.6 55.69 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.483 0.755 . . . . 10.0 110.981 -173.358 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 150.51 38.68 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.507 1.793 . . . . 10.0 111.022 -168.044 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -136.24 128.37 44.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 10.0 109.296 169.797 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -169.59 -71.34 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.086 . . . . 10.0 109.305 174.536 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 79.2 p -87.16 -20.85 26.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 10.0 110.0 -177.75 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.5 -15.56 19.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 10.0 109.329 -168.534 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 82.47 -70.97 3.07 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.53 1.144 . . . . 10.0 111.01 175.003 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 57.9 m -138.01 79.92 1.77 Allowed 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.292 -1.003 . . . . 10.0 108.292 -178.386 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.1 mptt 70.52 176.96 0.27 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 10.0 109.336 156.741 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -146.05 136.33 23.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 10.0 109.282 163.331 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.447 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 19.6 m -63.42 -47.39 82.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 10.0 110.023 -163.456 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.447 ' SG ' ' O ' ' A' ' 14' ' ' SER . 0.5 OUTLIER 67.91 130.43 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 10.0 108.258 -175.998 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.5 t -132.17 16.28 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.115 . . . . 10.0 109.303 171.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -162.88 143.24 9.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 10.0 109.286 -174.636 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 19.0 m120 -67.98 -45.1 75.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.135 . . . . 10.0 109.334 -173.446 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 5.3 p30 -62.5 -37.87 87.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 10.0 109.323 -177.068 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 70.2 t80 -64.97 -36.31 83.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 10.0 111.015 -175.225 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 27.2 t -71.58 -55.12 8.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 10.0 108.291 174.602 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 28.8 t0 -61.15 -45.31 95.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.441 1.088 . . . . 10.0 109.268 -163.699 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.5 p-10 -68.2 -29.17 67.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 10.0 109.306 -173.946 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 56.0 tt0 -83.26 -29.27 28.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 10.0 110.303 -176.272 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.935 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 86.0 m -74.31 -49.73 21.78 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 10.0 108.285 178.753 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 16.7 ptpt -71.87 -22.71 61.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 10.0 109.274 -162.048 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 20.8 ptt? -61.42 -25.8 67.44 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.439 1.087 . . . . 10.0 110.949 -167.073 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.1 tmtp? -164.29 -54.28 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 10.0 109.3 -170.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 26.8 mmtp -63.87 -40.97 97.8 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 10.0 109.291 -166.097 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -142.02 -176.81 4.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 10.0 109.286 -164.356 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 47.1 t -91.26 -33.41 15.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.121 . . . . 10.0 110.013 173.236 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -153.97 -168.19 17.2 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.461 1.1 . . . . 10.0 110.976 176.4 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -173.87 165.49 37.29 Favored Glycine 0 CA--C 1.529 0.964 0 N-CA-C 111.023 -0.831 . . . . 10.0 111.023 172.513 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -142.6 156.48 45.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 0.76 . . . . 10.0 109.583 171.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 37.8 t -91.92 105.33 17.61 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 10.0 108.28 -170.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 19.2 t80 -100.57 157.99 16.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 10.0 110.983 174.339 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -57.7 -35.29 70.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 10.0 109.305 -166.33 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 21.0 mmt -71.32 -44.17 65.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 10.0 110.99 -177.418 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 m -177.88 170.63 1.89 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 10.0 110.012 -171.546 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.935 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 19.2 t -59.88 108.66 0.79 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 10.0 108.272 172.221 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 82.7 t80 -84.44 97.61 9.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 10.0 110.988 174.208 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 87.8 m -84.85 152.75 23.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 10.0 108.297 -174.58 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 45.5 mt-10 -135.33 122.61 21.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.138 . . . . 10.0 110.295 -164.228 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 86.35 59.33 1.85 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.538 1.149 . . . . 10.0 111.004 174.81 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.3 mp -94.8 157.52 36.69 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.53 0.782 . . . . 10.0 109.323 178.778 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 154.33 42.44 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.486 1.782 . . . . 10.0 111.024 161.939 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -72.66 -15.74 61.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 10.0 110.349 -161.84 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 25.0 p-10 -70.71 -27.02 63.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 10.0 109.319 -176.172 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -82.26 120.82 25.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 10.0 109.285 -177.359 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 13.9 tmtt? -79.06 130.59 35.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 10.0 109.327 -176.825 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.6 m -127.85 149.2 32.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 10.0 109.332 178.83 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 10.9 t -88.68 155.7 19.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.106 . . . . 10.0 110.008 160.248 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 30.8 p-10 -144.28 34.98 1.2 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.115 . . . . 10.0 109.293 175.948 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.3 p -155.75 67.09 0.62 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 10.0 109.964 -176.503 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 57.1 55.34 6.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 10.0 109.281 169.636 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.421 ' O ' ' C ' ' A' ' 57' ' ' ASN . 4.9 m 76.59 -70.63 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 10.0 110.368 167.227 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . 0.421 ' C ' ' O ' ' A' ' 56' ' ' THR . 7.1 p30 34.43 49.05 0.32 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.514 1.134 . . . . 10.0 109.289 -170.829 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -159.42 138.23 3.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.095 . . . . 10.0 109.335 173.889 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 65.3 m 40.15 47.92 2.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 10.0 108.282 -165.435 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.983 0 O-C-N 124.476 1.11 . . . . 10.0 110.967 -169.43 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 2.9 ttpm? . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 10.0 109.314 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 8.6 m-20 -144.94 149.95 36.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 10.0 109.302 -167.422 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 150.82 -154.07 25.38 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.544 1.152 . . . . 10.0 110.991 178.347 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 3.6 m-85 -103.85 111.48 65.15 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.536 0.786 . . . . 10.0 111.013 178.252 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 132.95 15.99 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.518 1.799 . . . . 10.0 111.026 -176.506 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 25.6 m -138.31 134.7 44.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.156 . . . . 10.0 109.321 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -169.33 -77.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 10.0 109.29 177.303 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 16.1 p -82.33 -36.31 27.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 10.0 110.019 -166.777 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 2.7 ptpp? -78.89 -22.55 45.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 10.0 109.321 -177.936 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 86.1 -76.37 2.15 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.515 1.134 . . . . 10.0 111.034 -177.635 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 1.4 m -112.3 74.37 0.86 Allowed 'General case' 0 C--N 1.324 -0.504 0 N-CA-C 108.307 -0.997 . . . . 10.0 108.307 -171.075 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 75.55 167.03 0.28 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 10.0 109.25 151.543 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 5.4 mp -94.54 -19.75 20.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 10.0 109.306 -174.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 43.5 m 56.42 78.25 0.22 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 10.0 110.027 174.635 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 31.0 p -89.1 147.69 24.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 10.0 108.311 -179.184 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 5.0 p -126.33 9.57 3.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 10.0 109.298 171.003 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -163.37 154.92 17.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 10.0 109.311 -171.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 26.7 m120 -74.53 -43.87 53.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 10.0 109.309 -171.28 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 17.1 p-10 -67.33 -37.66 83.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 10.0 109.291 -176.198 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 23.4 t80 -54.77 -40.21 69.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 10.0 111.005 178.911 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 35.1 t -74.94 -57.92 3.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 10.0 108.24 -179.443 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 44.3 t0 -57.47 -45.42 84.83 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.457 1.098 . . . . 10.0 109.323 -164.324 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.2 p30 -68.02 -31.28 70.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 10.0 109.288 -171.864 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 1.5 pt20 -90.39 -20.09 23.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 10.0 110.296 -172.701 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.806 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 88.5 m -73.58 -51.93 15.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 10.0 108.31 171.836 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 16.3 ptpt -71.41 -16.57 62.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 10.0 109.301 -170.885 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 37.5 ttp -54.96 -36.48 65.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 10.0 110.989 -176.223 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 20.6 pttp -166.92 -47.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 10.0 109.289 -171.44 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.1 mmtp -54.28 -48.79 70.83 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.113 . . . . 10.0 109.336 -171.821 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -143.29 -178.03 5.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 10.0 109.293 -158.082 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 4.4 p -82.82 -32.7 27.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.14 . . . . 10.0 109.975 169.409 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -160.99 -174.38 30.77 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.478 1.112 . . . . 10.0 111.017 -177.794 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . -176.61 170.37 43.12 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 110.979 -0.848 . . . . 10.0 110.979 173.062 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -150.95 157.7 43.22 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.467 0.745 . . . . 10.0 109.586 170.929 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 52.0 t -85.63 88.36 7.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 10.0 108.309 -174.456 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 73.2 t80 -61.76 153.37 28.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 10.0 110.981 162.505 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -53.87 -37.55 63.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 10.0 109.288 -160.339 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 23.0 mmt -78.66 -42.65 28.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 10.0 110.974 -173.607 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 45.3 m -166.6 164.72 16.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 10.0 110.013 -157.273 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.806 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 36.5 t -72.07 105.22 3.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 10.0 108.294 179.728 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 69.4 t80 -83.33 101.55 11.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.12 . . . . 10.0 111.008 172.517 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 73.0 m -88.28 154.32 20.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.128 . . . . 10.0 108.313 -179.781 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -138.22 119.33 14.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.13 . . . . 10.0 110.285 -162.627 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 85.21 68.22 1.39 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.511 1.132 . . . . 10.0 111.015 178.318 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 5.4 mp -101.99 160.35 26.69 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.52 0.776 . . . . 10.0 109.313 179.3 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 153.53 41.61 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.509 1.794 . . . . 10.0 110.954 158.214 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 49.9 mt-10 -75.98 -13.59 60.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 10.0 110.283 -162.463 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.4 p-10 -71.32 -25.95 62.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 10.0 109.323 -179.096 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -84.56 109.86 18.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.53 1.144 . . . . 10.0 109.361 179.885 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 15.1 tmtt? -71.58 130.91 42.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 10.0 109.276 -177.47 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.1 m -126.1 156.49 36.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 10.0 109.349 174.484 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 13.1 t -99.7 143.13 30.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 10.0 109.984 163.934 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 26.0 p-10 -127.39 33.77 4.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 10.0 109.305 164.465 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 12.8 p -120.88 52.34 1.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 10.0 110.024 -163.861 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 58.03 44.88 18.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 10.0 109.327 164.722 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 33.7 m 56.41 62.0 2.49 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 10.0 110.388 165.524 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 9.7 p30 -84.02 -20.96 31.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 10.0 109.276 174.949 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.535 ' O ' ' C ' ' A' ' 59' ' ' CYS . 2.7 mp -84.95 155.88 3.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 10.0 109.34 168.443 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.535 ' C ' ' O ' ' A' ' 58' ' ' ILE . 51.8 m -37.14 -61.56 0.56 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.558 1.161 . . . . 10.0 108.324 -162.334 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 O-C-N 124.446 1.091 . . . . 10.0 110.993 -176.302 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 21.5 pttm . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.311 -0.626 . . . . 10.0 109.311 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -127.65 148.74 50.39 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 10.0 109.329 -174.892 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 164.06 -162.26 35.05 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.433 1.083 . . . . 10.0 111.01 176.79 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 81.1 m-85 -114.55 100.54 53.28 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.535 0.785 . . . . 10.0 110.968 173.864 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 154.21 42.35 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.468 1.773 . . . . 10.0 110.986 -170.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 4.2 m -135.48 135.35 51.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.123 . . . . 10.0 109.297 169.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -168.95 -73.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 10.0 109.284 170.693 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 60.1 p -84.55 -30.04 25.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 10.0 110.003 179.235 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.06 -18.44 39.66 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 10.0 109.283 -173.113 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 80.2 -75.01 2.24 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.521 1.138 . . . . 10.0 111.007 174.057 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 56.6 m -129.32 59.99 1.57 Allowed 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.28 -1.007 . . . . 10.0 108.28 179.806 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 70.28 168.24 0.3 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 10.0 109.28 166.893 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.3 mt -107.7 122.67 47.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 10.0 109.262 172.822 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 59.8 p -63.35 -33.6 75.89 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.43 1.081 . . . . 10.0 110.037 -179.828 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 73.48 151.62 0.12 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 10.0 108.326 173.36 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 49.1 t -100.23 -19.64 5.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 10.0 109.245 -176.593 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -162.56 165.24 26.24 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 10.0 109.296 -170.002 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 29.7 m120 -59.27 -37.0 76.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 10.0 109.27 -170.895 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.4 p30 -90.66 -13.02 35.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 10.0 109.269 -168.915 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 49.2 t80 -65.29 -26.72 68.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 10.0 111.028 -166.104 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.936 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 15.1 t -64.39 -44.14 92.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 10.0 108.269 176.506 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 44.2 t0 -59.24 -48.98 79.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.087 . . . . 10.0 109.287 -161.544 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.3 p-10 -65.68 -29.92 70.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 10.0 109.278 -177.021 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 41.5 tt0 -85.62 -19.51 30.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 10.0 110.306 -174.868 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.936 ' SG ' ' SG ' ' A' ' 21' ' ' CYS . 78.1 m -82.3 -48.01 11.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 10.0 108.297 176.015 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 10.9 ptmm? -72.33 -19.79 61.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 10.0 109.329 -163.283 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 19.8 ptt? -63.62 -21.97 66.65 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 10.0 111.046 -170.042 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -173.06 -43.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 10.0 109.325 171.831 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 64.7 mmtt -51.55 -46.03 63.23 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 10.0 109.294 -167.276 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -147.91 -171.67 3.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.12 . . . . 10.0 109.31 -168.087 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 29.9 m -82.41 -34.83 28.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 10.0 109.958 176.443 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -172.22 -155.19 10.83 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.501 1.125 . . . . 10.0 111.026 179.183 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 149.97 -164.53 29.62 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 111.02 -0.832 . . . . 10.0 111.02 162.74 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 37.2 m80 -146.04 163.29 35.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 0.755 . . . . 10.0 109.628 -174.669 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 41.4 t -93.67 104.87 16.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 10.0 108.311 175.556 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 33.7 t80 -108.62 133.44 52.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 10.0 110.966 -178.123 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 43.21 49.38 5.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 10.0 109.283 -178.775 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 24.6 ttp 55.58 41.36 30.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 10.0 110.971 175.182 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 32.1 m -151.56 140.66 21.2 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.495 1.122 . . . . 10.0 110.029 169.82 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.839 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 43.3 t -72.83 98.32 2.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 10.0 108.283 -172.718 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 70.2 t80 -83.0 92.17 7.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 10.0 110.989 172.656 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . 0.673 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 90.6 m -83.54 153.39 24.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 10.0 108.307 -175.348 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 49.0 mt-10 -137.27 130.58 31.08 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 10.0 110.267 -168.419 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 90.85 39.37 5.83 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.472 1.108 . . . . 10.0 110.988 -175.71 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 8.9 mt -80.2 154.39 74.68 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.448 0.734 . . . . 10.0 109.331 -178.682 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 156.61 43.15 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.508 1.794 . . . . 10.0 110.988 168.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 44.5 mt-10 -87.46 -4.38 59.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 10.0 110.275 -164.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 27.3 p-10 -74.48 -27.0 60.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 10.0 109.295 -178.735 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -86.56 142.43 28.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 10.0 109.318 -178.152 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -93.0 148.89 21.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 10.0 109.273 170.81 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 11.2 m -136.68 157.54 36.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 10.0 109.302 -173.016 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.2 t -85.04 159.25 20.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 10.0 110.015 160.047 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 34.1 p-10 -147.21 36.59 0.92 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 10.0 109.319 -176.4 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.6 p -162.09 67.65 0.25 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.42 1.075 . . . . 10.0 110.026 -178.702 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 55.51 54.34 8.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 10.0 109.259 171.321 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.402 ' O ' ' C ' ' A' ' 57' ' ' ASN . 9.8 m 76.32 -69.26 0.16 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 10.0 110.481 165.904 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 56' ' ' THR . 10.0 p30 39.38 39.22 0.44 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 10.0 109.266 -178.797 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.424 ' O ' ' N ' ' A' ' 60' ' ' GLY . 12.1 mt -140.88 141.34 31.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 10.0 109.28 179.411 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 7.2 m 53.38 -83.81 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.132 . . . . 10.0 108.358 -161.593 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . 0.424 ' N ' ' O ' ' A' ' 58' ' ' ILE . . . . . . . . 0 CA--C 1.531 1.038 0 O-C-N 124.521 1.138 . . . . 10.0 110.998 -173.009 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 51.2 tptt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.304 -0.628 . . . . 10.0 109.304 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 29.7 m-20 -144.3 145.19 31.86 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.598 1.186 . . . . 10.0 109.316 176.931 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 152.74 -145.47 13.04 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.503 1.127 . . . . 10.0 111.038 -177.749 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 39.1 m-85 -117.78 110.75 39.91 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.518 0.775 . . . . 10.0 111.031 -165.259 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 146.8 33.39 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.514 1.797 . . . . 10.0 110.992 176.082 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 7.3 p -153.73 133.38 3.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 10.0 109.293 171.702 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -173.41 -71.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 10.0 109.299 175.775 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.3 p -81.77 -36.79 28.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.52 1.138 . . . . 10.0 110.029 -175.019 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.569 ' HZ3' ' HB3' ' A' ' 9' ' ' LYS . 0.0 OUTLIER -78.2 -14.13 59.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 10.0 109.289 -177.133 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 91.16 -62.77 2.83 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.509 1.13 . . . . 10.0 111.01 164.475 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 95.8 m -142.75 61.13 1.43 Allowed 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.323 -0.992 . . . . 10.0 108.323 178.794 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.4 mtmt 61.98 179.99 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 10.0 109.326 177.04 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 5.0 mp -99.0 0.37 43.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 10.0 109.28 -172.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 54.7 p 42.67 62.08 1.86 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 10.0 109.998 -168.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.5 p -71.47 148.45 46.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 10.0 108.265 -174.169 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 28.4 m -128.75 17.54 2.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.094 . . . . 10.0 109.3 171.857 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -163.33 147.04 10.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 10.0 109.275 -177.108 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 82.9 m-20 -66.74 -43.74 83.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 10.0 109.278 -170.83 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 7.2 p-10 -62.75 -30.53 71.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 10.0 109.343 -175.621 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 37.0 t80 -72.26 -25.46 61.62 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 10.0 111.001 -174.629 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 11.6 t -86.05 -48.88 8.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 10.0 108.315 172.493 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 42.7 t0 -57.9 -35.91 71.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 10.0 109.26 -159.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -66.16 -37.87 86.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 10.0 109.293 -174.569 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.09 -23.29 59.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 10.0 110.288 -173.271 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 26.9 m -70.59 -54.42 12.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 10.0 108.301 171.691 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 92.5 mttt -60.08 -40.2 88.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 10.0 109.309 -171.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 49.0 mtp -58.44 -32.84 69.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 10.0 110.984 -170.727 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.8 pttp -153.76 -63.54 0.14 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 10.0 109.26 -173.858 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.7 mmtp -66.76 -41.32 87.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 10.0 109.303 -147.27 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.51 ' HB1' ' O ' ' A' ' 43' ' ' GLU . . . -155.16 -175.71 5.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 10.0 109.293 -164.166 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 63.4 m -81.29 -27.4 35.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 10.0 110.0 -173.83 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 175.23 -164.42 34.92 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.491 1.119 . . . . 10.0 111.004 -178.134 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 150.51 -159.8 28.29 Favored Glycine 0 CA--C 1.53 1.021 0 N-CA-C 111.006 -0.838 . . . . 10.0 111.006 163.904 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 87.2 m-70 -146.5 173.32 12.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 0.784 . . . . 10.0 109.558 -164.655 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 47.0 t -102.19 103.09 13.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 10.0 108.307 -177.948 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 56.7 t80 -103.33 124.5 48.79 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.117 . . . . 10.0 111.003 -175.907 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 42.43 53.06 4.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 10.0 109.274 175.721 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' MET . . . . . . . . . . . . . 2.0 tmm? 57.53 43.57 22.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.135 . . . . 10.0 111.002 175.047 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 3.3 m -158.41 140.23 13.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 10.0 110.008 174.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 35.0 t -79.54 103.16 9.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 10.0 108.295 -166.936 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 87.7 t80 -92.91 99.22 11.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 10.0 110.965 179.317 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 58.9 m -89.01 161.07 16.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 10.0 108.254 -178.934 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . 0.51 ' O ' ' HB1' ' A' ' 30' ' ' ALA . 46.5 mt-10 -134.52 134.02 40.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 10.0 110.303 -172.291 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 81.64 53.16 3.88 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.462 1.101 . . . . 10.0 110.985 -177.574 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 9.8 mt -88.43 157.19 50.4 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.519 0.776 . . . . 10.0 109.318 -174.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.97 143.26 28.96 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.48 1.779 . . . . 10.0 111.032 160.686 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 97.8 mt-10 -81.8 -21.34 37.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 10.0 110.288 -176.629 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 14.0 p30 -76.18 -17.88 59.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.125 . . . . 10.0 109.279 -176.666 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -83.3 148.36 27.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 10.0 109.287 174.33 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 13.1 tmtt? -77.33 107.75 9.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 10.0 109.344 -179.782 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 2.9 m -132.27 152.82 37.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 10.0 109.267 175.893 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 21.5 t -92.45 156.21 17.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 10.0 109.993 163.862 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 47.2 p-10 -138.85 26.29 2.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 10.0 109.288 160.551 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 7.8 p -128.7 71.86 1.43 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 10.0 110.055 -171.252 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 60.04 50.36 6.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 10.0 109.311 155.484 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 5.1 m 59.01 49.31 9.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.551 1.157 . . . . 10.0 110.406 157.728 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 12.1 p30 -89.74 -7.7 53.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 10.0 109.314 -175.831 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.42 ' O ' ' C ' ' A' ' 59' ' ' CYS . 46.4 mt -74.02 151.98 7.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 10.0 109.348 178.925 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.42 ' C ' ' O ' ' A' ' 58' ' ' ILE . 0.8 OUTLIER -41.36 -57.68 2.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 10.0 108.278 -177.924 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.033 0 O-C-N 124.46 1.1 . . . . 10.0 110.992 177.059 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 61.3 tttp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.309 -0.626 . . . . 10.0 109.309 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 25.3 m-20 -148.69 150.35 33.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 10.0 109.289 -172.795 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 151.23 -161.16 29.01 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.479 1.112 . . . . 10.0 111.007 177.27 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 37.1 m-85 -97.82 115.23 65.76 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.547 0.792 . . . . 10.0 111.046 177.345 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 129.87 12.73 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.491 1.785 . . . . 10.0 110.956 -177.053 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 33.5 m -138.78 126.56 27.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 10.0 109.314 -177.772 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -169.32 -72.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 10.0 109.281 179.307 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 57.0 p -81.4 -34.96 31.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 10.0 109.979 -174.927 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -77.55 -19.53 55.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 10.0 109.259 177.812 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 86.61 -68.06 3.34 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.509 1.131 . . . . 10.0 111.005 176.481 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 34.2 m -137.19 85.5 2.13 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.311 -0.996 . . . . 10.0 108.311 -172.557 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 40.6 mmtm 70.43 170.22 0.31 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 10.0 109.344 163.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.2 pp -143.31 131.85 22.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 10.0 109.291 173.652 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 48.7 m -80.65 80.07 7.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.101 . . . . 10.0 109.99 -171.553 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 21.9 p -62.31 146.04 52.15 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.518 1.136 . . . . 10.0 108.31 172.79 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 50.1 t -97.81 -18.29 6.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 10.0 109.29 -177.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -169.73 162.74 9.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 10.0 109.272 -166.372 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 93.7 m-20 -63.11 -42.31 99.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.582 1.176 . . . . 10.0 109.336 -175.539 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 8.0 p30 -65.48 -32.27 73.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 10.0 109.26 -179.104 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . . . . . . . . . 18.9 t80 -73.04 -32.98 65.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 10.0 110.995 -177.311 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.678 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 6.6 t -70.55 -53.05 17.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 10.0 108.286 172.096 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 24.4 t70 -60.64 -45.75 92.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 10.0 109.302 -158.806 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 5.4 p30 -62.51 -30.77 71.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.119 . . . . 10.0 109.27 -176.642 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 49.8 tt0 -80.43 -31.07 37.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 10.0 110.333 -178.719 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 1.129 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 96.8 m -70.3 -49.82 45.73 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 10.0 108.285 179.695 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -74.91 -11.78 60.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 10.0 109.293 -170.004 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 22.1 ttm -49.55 -42.04 43.02 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 10.0 110.975 179.232 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 20.9 pttp -169.74 -48.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 10.0 109.35 -173.288 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 20.5 mmtp -54.76 -46.98 74.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 10.0 109.298 -169.272 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.43 ' HB2' ' HG ' ' A' ' 45' ' ' LEU . . . -142.49 -172.42 3.62 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.515 1.134 . . . . 10.0 109.259 -161.82 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 39.1 t -88.69 -31.9 18.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 10.0 110.032 174.621 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 179.28 -154.02 13.25 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.53 1.144 . . . . 10.0 111.063 179.938 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 145.73 -160.36 28.1 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 111.039 -0.824 . . . . 10.0 111.039 163.925 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 18.6 m-70 -139.99 168.23 20.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 0.777 . . . . 10.0 109.598 -163.422 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 44.5 t -105.51 100.06 9.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 10.0 108.279 -172.866 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' TYR . . . . . . . . . . . . . 30.3 t80 -112.58 133.2 54.75 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 1.121 . . . . 10.0 111.019 -176.026 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . 0.469 ' O ' ' C ' ' A' ' 38' ' ' MET . . . 43.76 60.99 2.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 10.0 109.284 -177.088 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' MET . . . . . 0.469 ' C ' ' O ' ' A' ' 37' ' ' ALA . 18.3 ptt? 29.09 55.1 0.11 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.135 . . . . 10.0 111.011 -173.604 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 8.5 m -154.24 139.53 17.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 10.0 109.96 167.848 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 1.129 ' SG ' ' SG ' ' A' ' 25' ' ' CYS . 42.9 t -75.68 97.1 3.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 10.0 108.322 -168.952 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' TYR . . . . . . . . . . . . . 86.0 t80 -77.44 96.02 4.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 10.0 110.975 172.65 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . 0.655 ' SG ' ' SG ' ' A' ' 40' ' ' CYS . 72.4 m -89.63 156.66 18.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 10.0 108.298 -173.015 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 50.6 mt-10 -135.76 133.31 37.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.091 . . . . 10.0 110.309 -169.086 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 82.68 59.99 2.14 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.504 1.128 . . . . 10.0 110.97 176.234 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.43 ' HG ' ' HB2' ' A' ' 30' ' ' ALA . 4.8 mp -96.35 159.04 32.86 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.503 0.767 . . . . 10.0 109.29 178.542 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 158.17 42.36 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.484 1.781 . . . . 10.0 111.008 160.712 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' GLU . . . . . . . . . . . . . 46.7 mt-10 -80.39 -6.9 58.77 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.497 1.123 . . . . 10.0 110.309 -163.125 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' ASN . . . . . . . . . . . . . 28.4 p-10 -81.36 -17.37 49.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.54 1.15 . . . . 10.0 109.323 -179.599 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -81.52 127.09 32.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.11 . . . . 10.0 109.296 -173.885 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 28.1 tptp -78.89 121.11 24.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 10.0 109.347 177.789 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' VAL . . . . . . . . . . . . . 3.7 m -125.63 154.91 34.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 10.0 109.32 175.954 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 8.5 t -90.61 147.56 23.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 10.0 110.004 156.72 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 42.7 p-10 -145.69 38.19 1.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.446 1.091 . . . . 10.0 109.28 175.147 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 6.8 p -150.27 57.35 0.95 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 10.0 110.006 -173.734 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' ALA . . . . . . . . . . . . . . . 56.51 52.06 10.39 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.512 1.132 . . . . 10.0 109.313 163.274 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 37.3 m 58.37 61.57 2.24 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 10.0 110.381 169.122 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 11.9 p-10 -84.55 -10.04 57.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 10.0 109.303 167.88 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 58.4 mt -118.41 150.71 20.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.112 . . . . 10.0 109.278 166.779 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 7.1 m -37.8 -52.77 1.3 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.427 1.08 . . . . 10.0 108.316 -52.828 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.991 0 O-C-N 124.488 1.117 . . . . 10.0 110.996 -176.723 . . . . . . . . 0 0 . 1 stop_ save_