data_1ccq_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 1ccq _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' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 47.8 tttm -104.56 109.6 21.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.32 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.857 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 35.3 m -112.1 141.83 45.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 108.314 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -100.12 155.64 17.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.143 . . . . 0.0 109.261 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 6.4 mptt . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.326 179.99 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 81.0 p . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.035 -0.357 . . . . 0.0 110.035 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 51.0 tttp -160.23 149.97 17.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 26.3 m -86.89 123.2 31.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.151 . . . . 0.0 110.396 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.857 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 64.0 m -44.75 114.2 1.99 Allowed Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 108.275 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 167.61 26.66 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.477 1.778 . . . . 0.0 111.014 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -40.45 130.53 2.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.334 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 117.59 -44.91 1.34 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.476 1.11 . . . . 0.0 111.008 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 6.8 mptt -116.47 137.28 52.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 0.751 . . . . 0.0 109.302 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 32.1 m-80 -135.71 9.09 3.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 109.276 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 16.1 mt -133.18 160.5 37.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.445 1.091 . . . . 0.0 109.312 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 10.1 m -107.92 137.95 45.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 0.0 108.238 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.561 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -118.83 141.16 48.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 111.04 179.932 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.491 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 2.6 pttp -140.31 109.68 6.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.265 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.628 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 16.0 ttp -99.51 135.13 41.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 110.997 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.52 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 34.2 p90 -148.22 173.41 13.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 110.98 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.461 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.1 mpp? -93.99 129.52 40.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 111.021 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 12.6 p -66.14 72.58 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.307 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.461 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -165.75 -42.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.284 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.85 79.81 24.6 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.261 -179.941 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 56.99 4.4 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.496 1.788 . . . . 0.0 111.006 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 63.8 t-80 -150.7 -49.3 0.12 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.601 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 62.9 t -99.51 116.34 65.0 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.31 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 178.12 7.69 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.53 1.805 . . . . 0.0 110.984 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 95.3 t -118.53 -57.9 3.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.255 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 5.3 mtmp? -134.84 141.98 46.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 109.276 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 4.1 mtt180 -143.87 127.17 16.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 110.282 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.417 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -159.07 -152.66 6.53 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.508 1.13 . . . . 0.0 111.005 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 40.8 m -105.67 164.97 11.5 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 7.5 tt -160.08 158.63 2.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.357 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 9.8 p-10 -96.86 -54.28 3.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.306 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.5 p -116.03 135.64 55.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.142 . . . . 0.0 109.298 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.9 t -81.69 116.35 62.58 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 108.317 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 177.48 8.52 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.487 1.782 . . . . 0.0 110.993 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 60.6 tttm -89.01 155.48 19.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 109.322 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.3 m -90.05 164.13 14.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.105 . . . . 0.0 109.953 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 83.4 p -123.94 -176.9 3.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 110.007 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.8 mt -85.06 -13.76 49.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.278 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 4.0 tt -99.87 -67.64 0.84 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.554 1.158 . . . . 0.0 109.299 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -96.93 159.85 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 109.272 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.52 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 11.1 mtmt -135.3 120.23 18.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 109.325 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.628 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 10.5 m-85 -108.3 94.84 5.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.992 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 44.8 t -93.73 127.14 45.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.107 . . . . 0.0 109.292 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 8.4 m -109.11 162.66 14.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 108.263 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.5 p -154.97 149.96 26.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 108.288 -179.939 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 3.8 p30 -112.89 50.19 0.89 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.15 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -138.07 157.7 45.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 1.102 . . . . 0.0 110.334 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.406 ' O ' ' C ' ' A' ' 58' ' ' LYS . 67.6 m-20 -70.13 144.89 51.91 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 57' ' ' ASP . 35.0 ttmt 40.16 52.25 2.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 20.2 p -100.11 -49.03 4.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.107 . . . . 0.0 108.28 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 26.1 p-10 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.332 179.983 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.0 mp . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 17.2 ttmm -130.06 117.68 20.37 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.539 1.149 . . . . 0.0 109.258 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.639 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 11.5 m -110.18 153.87 24.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 108.279 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.6 mmtp -101.02 159.91 14.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.42 1.075 . . . . 0.0 109.352 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 13.5 mtmm . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.312 179.995 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 99.7 p . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.004 -0.369 . . . . 0.0 110.004 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 23.0 tptm -153.55 130.21 10.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 109.344 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 21.8 m -84.18 136.65 33.88 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.506 1.129 . . . . 0.0 110.424 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.639 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 59.1 m -68.14 113.98 18.27 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 0.0 108.319 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 171.69 17.84 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.547 1.814 . . . . 0.0 111.018 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -46.58 133.11 10.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 109.292 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.53 -43.26 1.73 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.533 1.145 . . . . 0.0 111.016 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 39.5 mttp -114.39 134.02 55.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 0.754 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 25.2 m-80 -136.79 11.89 3.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 0.0 109.251 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 13.2 mt -132.6 157.97 43.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.112 . . . . 0.0 109.335 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 5.3 m -109.74 134.35 52.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.119 . . . . 0.0 108.346 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.558 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -114.09 138.84 49.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.969 -179.963 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 21.5 tttt -140.92 107.2 5.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.541 1.151 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.531 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 15.8 ttp -100.74 143.12 31.28 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.532 1.145 . . . . 0.0 110.981 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.431 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 20.3 p90 -145.27 172.15 13.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.461 1.101 . . . . 0.0 111.036 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.448 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.05 132.32 35.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 110.999 179.979 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.432 ' O ' ' CG1' ' A' ' 27' ' ' VAL . 10.3 p -66.43 73.89 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.306 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.71 -41.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.269 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -120.76 78.91 31.0 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 55.77 4.06 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.498 1.789 . . . . 0.0 111.005 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 14.6 t-80 -149.5 -47.56 0.14 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.421 1.076 . . . . 0.0 109.655 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 49.6 t -100.75 120.61 55.26 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 0.0 109.301 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 178.71 6.91 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.529 1.805 . . . . 0.0 110.963 -179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.408 HG22 ' SD ' ' A' ' 26' ' ' MET . 47.6 t -126.49 -53.59 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.442 1.089 . . . . 0.0 109.258 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.507 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 6.7 mtpm? -125.7 142.84 51.31 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.141 . . . . 0.0 109.337 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.507 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 8.0 mtp180 -150.31 121.65 7.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 110.326 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.401 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -158.94 -163.03 12.48 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.528 1.142 . . . . 0.0 110.975 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 56.5 m -95.46 166.03 12.06 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.315 -0.995 . . . . 0.0 108.315 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.2 tt -164.18 156.52 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.565 1.166 . . . . 0.0 109.313 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 45.9 t0 -102.3 -50.37 3.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.576 1.172 . . . . 0.0 109.313 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.1 p -112.61 125.95 69.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.252 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.5 t -71.66 116.97 53.21 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 108.315 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.0 168.04 25.72 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.52 1.8 . . . . 0.0 110.959 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -78.91 173.55 12.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 25.2 m -107.87 159.16 16.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 110.039 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 83.8 p -123.68 179.91 4.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.033 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.6 mt -85.23 -12.66 52.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.282 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 40.5 tp -96.67 -66.81 0.88 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.56 1.163 . . . . 0.0 109.351 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 33.0 m -104.32 143.44 15.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.161 . . . . 0.0 109.297 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.431 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 10.6 mmtp -112.7 119.55 38.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.428 1.08 . . . . 0.0 109.322 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.531 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.5 m-85 -104.59 111.25 23.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.994 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 54.9 t -112.71 123.16 68.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 109.29 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 1.9 m -108.06 157.12 18.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 108.265 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -147.89 154.81 40.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 108.326 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 30.6 p30 -111.06 44.54 1.28 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.531 1.145 . . . . 0.0 109.286 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.1 p -135.6 155.19 50.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 110.386 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -72.33 150.8 43.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 0.0 109.33 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 44.1 mtmt 42.15 44.72 3.28 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.111 . . . . 0.0 109.323 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 13.9 p -98.79 -47.29 5.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 108.318 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 16.5 p-10 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 179.976 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.5 mm? . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 35.6 ttmt -110.71 106.59 15.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.439 1.087 . . . . 0.0 109.321 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.821 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 23.9 m -108.21 140.59 41.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 108.296 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 55.6 mtpt -101.51 148.67 24.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 109.276 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 7.2 mptt . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.285 -179.982 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 89.8 p . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.004 -0.369 . . . . 0.0 110.004 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 32.4 ttmt -164.97 145.25 7.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.318 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 40.5 m -82.41 128.23 34.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 110.448 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.821 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 25.4 m -51.27 110.59 1.86 Allowed Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 108.305 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 174.3 13.03 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.474 1.776 . . . . 0.0 110.956 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -42.72 131.61 3.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.28 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.18 -43.24 1.73 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.453 1.096 . . . . 0.0 110.997 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.512 ' CB ' ' HB3' ' A' ' 38' ' ' CYS . 6.5 mptt -116.92 136.41 52.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 0.762 . . . . 0.0 109.288 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 27.8 m-80 -133.95 8.1 3.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.273 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 16.3 mt -139.32 162.31 35.33 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.544 1.153 . . . . 0.0 109.331 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.403 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 4.0 m -109.16 136.17 49.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 1.109 . . . . 0.0 108.32 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.516 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -115.72 139.3 50.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 110.999 -179.973 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -140.1 107.62 5.58 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.48 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 21.3 ttp -99.77 139.73 35.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.11 . . . . 0.0 111.024 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 34.9 p90 -144.65 173.26 11.98 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.121 . . . . 0.0 111.051 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.464 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.0 mpp? -90.34 132.61 35.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.544 1.152 . . . . 0.0 110.978 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 8.9 p -66.39 72.63 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.464 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -166.26 -41.98 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.455 1.097 . . . . 0.0 109.319 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.97 78.76 24.55 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.268 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 58.16 4.82 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.48 1.779 . . . . 0.0 111.001 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 61.2 t60 -152.03 -47.81 0.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.623 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 48.6 t -99.95 121.26 54.7 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -178.44 4.18 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.499 1.789 . . . . 0.0 111.01 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 91.3 t -128.29 -61.0 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.273 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 55.4 mttm -122.84 127.75 49.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.291 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 5.2 mtm180 -133.34 118.49 18.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 110.302 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -152.02 -157.68 8.06 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.512 ' HB3' ' CB ' ' A' ' 18' ' ' LYS . 11.4 m -100.48 162.41 12.95 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.269 -1.011 . . . . 0.0 108.269 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.3 tt -157.76 155.61 4.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 51.3 t0 -98.41 -53.1 3.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.261 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 15.4 m -115.74 132.91 63.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 33.0 t -74.65 114.43 34.11 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 108.34 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 175.79 10.77 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.447 1.762 . . . . 0.0 111.008 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 28.8 tttt -82.86 173.8 11.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.299 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 5.8 m -110.02 161.28 15.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 110.013 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.2 p -128.23 -179.46 5.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 110.034 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.1 mt -84.81 -13.17 51.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.452 1.095 . . . . 0.0 109.277 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.3 tt -97.38 -66.29 0.91 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.467 1.105 . . . . 0.0 109.298 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 25.2 m -106.11 134.9 46.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.276 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 17.5 mmtt -110.15 117.51 33.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 109.323 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.48 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 12.1 m-85 -102.4 113.04 26.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 111.024 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 46.1 t -114.94 123.96 71.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.0 m -103.91 159.74 15.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.123 . . . . 0.0 108.329 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -155.68 152.26 28.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.162 . . . . 0.0 108.33 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 25.2 p30 -113.28 53.85 0.75 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.155 . . . . 0.0 109.327 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -140.13 155.96 46.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 110.409 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 69.6 m-20 -67.76 146.16 54.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 10.1 tttm 40.43 51.05 2.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.442 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 6.8 p -100.49 -48.6 4.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 108.275 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.442 ' N ' ' SG ' ' A' ' 59' ' ' CYS . 19.2 p-10 . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.494 1.121 . . . . 0.0 109.325 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 27.7 mt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 7.5 ttpt -144.07 118.78 9.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.58 1.175 . . . . 0.0 109.318 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.501 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 12.5 m -120.2 155.07 33.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 108.273 -179.926 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 30.7 mtmt -105.38 168.34 9.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.321 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 85.7 mttt . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.15 . . . . 0.0 109.334 179.999 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 79.9 p . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.979 -0.378 . . . . 0.0 109.979 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.9 tptm -146.69 131.59 18.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 109.266 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 99.0 m -83.79 142.54 30.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 110.416 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.501 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 62.8 m -81.4 114.74 51.83 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 108.285 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 160.36 40.04 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.515 1.797 . . . . 0.0 111.012 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -41.86 130.83 3.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.284 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 117.91 -44.42 1.43 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.509 1.13 . . . . 0.0 110.993 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 75.6 mttt -103.95 135.03 46.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 0.763 . . . . 0.0 109.29 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 94.6 m-20 -140.25 14.12 2.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.304 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 17.3 mt -135.79 157.35 47.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 109.296 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 25.7 m -108.75 127.83 54.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.552 1.158 . . . . 0.0 108.284 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.537 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -108.11 140.59 41.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 111.025 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.8 tttm -140.63 109.61 6.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.324 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.622 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 19.4 ttp -100.53 138.61 37.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 110.974 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.433 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 32.0 p90 -149.62 173.03 14.1 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.556 1.16 . . . . 0.0 111.011 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.41 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -94.24 132.0 39.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.13 . . . . 0.0 111.019 -179.973 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.401 HG13 ' O ' ' A' ' 47' ' ' LEU . 14.3 p -67.15 75.03 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.451 1.095 . . . . 0.0 109.284 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.41 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -169.96 -41.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -120.49 78.52 28.37 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.448 1.093 . . . . 0.0 109.26 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 53.19 3.26 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.507 1.793 . . . . 0.0 111.024 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 49.1 t60 -146.81 -50.36 0.2 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 109.615 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.2 t -99.85 115.76 65.29 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.316 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 178.34 7.4 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.48 1.779 . . . . 0.0 110.988 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 61.7 t -120.24 -47.45 3.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.446 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 56.0 mtpt -137.41 152.51 49.7 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.446 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 30.4 mtm180 -159.44 125.06 4.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.54 1.15 . . . . 0.0 110.301 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -162.37 -161.12 11.7 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.543 1.152 . . . . 0.0 110.976 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 84.6 m -94.35 165.2 12.69 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.295 -1.002 . . . . 0.0 108.295 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 6.0 tt -165.1 153.9 1.96 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 0.0 109.287 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.3 t0 -94.51 -56.06 2.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 109.355 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.1 p -110.47 134.65 52.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.15 . . . . 0.0 109.272 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.1 t -79.31 121.43 82.93 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 108.307 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 174.38 12.89 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.527 1.803 . . . . 0.0 111.023 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 36.0 tttt -84.17 170.98 13.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.439 1.087 . . . . 0.0 109.355 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 31.1 m -109.23 160.87 15.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 109.995 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.9 p -127.19 -176.08 3.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 109.989 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . 0.401 ' O ' HG13 ' A' ' 27' ' ' VAL . 65.4 mt -85.21 -22.48 28.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.264 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 61.1 tp -90.01 -64.26 1.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.318 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 1.2 t -97.39 153.62 3.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.276 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.433 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 24.2 mmtp -129.59 114.41 16.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.622 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 10.7 m-85 -103.22 114.17 28.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 111.017 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 42.2 t -115.28 123.83 71.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 0.0 109.332 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.4 m -110.4 159.84 17.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 108.28 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -150.37 144.74 25.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.523 1.139 . . . . 0.0 108.308 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 29.6 p-10 -101.59 46.66 0.93 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -137.54 151.56 48.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.1 . . . . 0.0 110.387 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -71.09 151.08 44.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.304 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 14.6 tttt 40.11 46.98 1.94 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.294 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 17.7 p -99.95 -47.38 5.04 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.087 . . . . 0.0 108.298 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 22.2 p-10 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 0.0 109.315 -179.984 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.1 mm? . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.4 mptt -105.36 125.08 50.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.261 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.805 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 74.2 m -101.58 140.56 35.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 108.333 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 32.8 mtpt -108.93 165.83 11.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.26 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 44.7 mttp . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.12 . . . . 0.0 109.307 179.97 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 94.8 p . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.012 -0.366 . . . . 0.0 110.012 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.2 tppt? -149.62 138.59 21.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 109.297 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.1 m -82.6 135.02 35.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 110.408 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.805 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 21.2 m -60.0 111.21 3.59 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 108.317 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 168.96 23.68 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.488 1.783 . . . . 0.0 111.027 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -46.58 129.75 11.09 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 109.263 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.56 -43.66 1.61 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.462 1.101 . . . . 0.0 110.982 179.938 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 4.9 mptt -108.16 139.99 42.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 0.76 . . . . 0.0 109.243 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.5 m-80 -143.88 17.55 1.79 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 27.9 mt -136.13 158.82 43.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 0.0 109.233 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.496 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 92.0 m -113.25 123.79 51.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 108.244 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.572 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -100.36 140.9 33.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 110.985 179.957 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.0 tttm -139.11 115.41 10.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.433 ' CG ' ' CG2' ' A' ' 49' ' ' VAL . 5.3 tmm? -102.44 131.03 49.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.498 1.124 . . . . 0.0 111.036 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.461 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 32.2 p90 -148.32 172.65 14.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 111.045 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.441 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.1 mpp? -90.01 130.04 36.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 111.028 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.418 ' O ' ' CG1' ' A' ' 27' ' ' VAL . 11.3 p -66.5 74.26 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.557 1.161 . . . . 0.0 109.317 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -169.91 -41.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.265 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.29 79.55 36.0 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 109.286 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 55.9 4.09 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.501 1.79 . . . . 0.0 111.059 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 14.1 t-80 -148.99 -46.27 0.14 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.625 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 65.2 t -103.81 106.31 52.06 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.293 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . 0.445 ' HG2' ' NE ' ' A' ' 36' ' ' ARG . 18.3 Cg_endo -75.01 -178.32 4.09 Favored 'Trans proline' 0 C--N 1.361 1.204 0 O-C-N 124.491 1.785 . . . . 0.0 110.99 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 47.4 t -122.37 -52.63 2.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.535 1.147 . . . . 0.0 109.317 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.487 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 77.3 mttt -126.02 156.42 39.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.487 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 9.3 mtm180 -161.25 129.11 4.25 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.475 1.109 . . . . 0.0 110.294 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.422 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -164.93 -165.44 22.23 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.437 1.086 . . . . 0.0 110.985 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.607 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 6.2 m -93.89 165.35 12.71 Favored 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 108.346 -0.983 . . . . 0.0 108.346 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.6 tt -166.63 158.24 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 11.1 p-10 -103.7 -54.82 2.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 17.7 m -109.06 124.87 66.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.343 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 32.9 t -71.28 122.42 87.0 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 108.329 -179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 174.07 13.42 Favored 'Trans proline' 0 C--N 1.359 1.132 0 O-C-N 124.568 1.825 . . . . 0.0 110.995 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 57.1 tttt -81.48 166.36 20.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 109.314 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 5.2 m -109.89 167.21 10.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.464 1.102 . . . . 0.0 110.03 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 60.5 p -128.9 -177.29 4.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.097 . . . . 0.0 110.0 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 65.0 mt -83.88 -9.28 58.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.105 . . . . 0.0 109.279 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 54.8 tp -105.6 -68.77 0.85 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 109.274 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.433 ' CG2' ' CG ' ' A' ' 24' ' ' MET . 7.8 p -90.0 147.82 4.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.278 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.461 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 43.7 tttp -126.63 116.39 20.93 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.323 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 12.1 m-85 -103.56 97.0 7.11 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 110.98 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 25.0 t -97.09 127.17 49.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 5.5 m -113.58 151.21 31.95 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 108.268 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -144.54 150.02 36.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 108.323 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.8 p-10 -106.4 49.46 0.8 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.308 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -135.14 152.33 51.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.572 1.17 . . . . 0.0 110.39 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 44.4 m-20 -69.77 142.28 53.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 53.0 mtpt 44.51 50.52 8.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.322 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.406 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 13.7 p -99.26 -47.63 5.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 108.246 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.496 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 30.0 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.302 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.1 mp . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 19.4 ptmt -110.64 126.67 54.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.319 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.813 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 60.8 m -116.88 145.46 43.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.11 . . . . 0.0 108.304 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 42.8 mtmt -97.95 146.06 25.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 109.32 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 51.3 mttp . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 109.28 -179.969 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 82.2 p . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.018 -0.364 . . . . 0.0 110.018 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 47.3 tttp -153.47 145.72 23.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.29 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 33.3 m -81.51 124.28 29.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 110.396 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.813 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 23.6 m -48.24 118.17 6.39 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 108.35 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 160.97 39.48 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.535 1.808 . . . . 0.0 110.988 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -40.03 131.53 1.97 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.454 1.096 . . . . 0.0 109.302 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 117.33 -44.26 1.48 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.485 1.116 . . . . 0.0 111.007 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 6.7 mptt -111.7 139.82 46.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 0.774 . . . . 0.0 109.27 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 88.6 m-20 -140.16 14.2 2.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.558 1.161 . . . . 0.0 109.291 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 14.1 mt -136.5 158.72 43.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 109.281 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.481 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 8.9 m -110.1 126.11 53.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 108.273 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.549 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -106.75 141.51 37.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 111.039 179.957 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 20.3 tttt -140.9 110.22 6.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.309 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.481 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 13.7 tmm? -99.92 135.18 41.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 110.995 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 44.8 p90 -140.02 173.57 11.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 111.001 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.405 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -91.68 133.65 35.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 111.007 -179.973 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 68.9 t -67.95 74.98 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.143 . . . . 0.0 109.309 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.405 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -171.66 -40.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.442 1.089 . . . . 0.0 109.327 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.15 78.11 33.43 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.333 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 55.72 4.06 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.519 1.799 . . . . 0.0 111.021 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 14.5 t-80 -149.08 -47.92 0.14 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.443 1.089 . . . . 0.0 109.621 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 62.1 t -100.14 118.37 61.56 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 0.0 109.301 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -179.66 5.2 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.495 1.787 . . . . 0.0 111.029 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 38.2 t -126.61 -60.78 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 7.0 mtpm? -120.92 140.01 52.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 24.1 mtp180 -143.92 124.39 13.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 110.254 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -158.32 -163.17 12.49 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.494 1.121 . . . . 0.0 110.99 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 48.9 m -97.47 165.19 12.12 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.307 -0.997 . . . . 0.0 108.307 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.7 tt -163.42 155.17 2.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 48.1 t0 -99.95 -55.0 2.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.262 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.6 p -109.64 124.97 66.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.294 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 44.2 t -72.04 115.37 37.78 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 108.295 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 173.73 14.0 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.46 1.769 . . . . 0.0 110.989 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 13.3 ttpp -81.04 172.47 13.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.348 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.2 m -109.96 162.68 14.29 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.027 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.4 p -125.49 -177.12 3.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 110.022 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.3 mt -85.1 -17.54 37.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 1.097 . . . . 0.0 109.315 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -91.65 -67.47 0.85 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.441 1.088 . . . . 0.0 109.269 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 19.4 m -105.59 150.53 8.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 109.285 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 26.3 mtpt -124.65 119.6 29.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.551 1.157 . . . . 0.0 109.337 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.481 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 12.0 m-85 -102.41 93.03 4.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 110.986 -179.93 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 18.5 t -92.06 123.56 44.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.3 m -105.93 156.56 18.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 108.276 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.4 p -146.57 145.96 30.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 0.0 108.344 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.1 p-10 -103.89 44.24 1.03 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.098 . . . . 0.0 109.348 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -132.75 151.25 52.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 110.414 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.478 ' O ' ' HG2' ' A' ' 58' ' ' LYS . 74.1 m-20 -68.97 149.41 48.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.259 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.478 ' HG2' ' O ' ' A' ' 57' ' ' ASP . 0.0 OUTLIER 38.27 48.89 1.22 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.502 1.126 . . . . 0.0 109.323 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 19.7 p -100.19 -44.57 5.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 0.0 108.283 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.481 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 14.7 p-10 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.27 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.4 mp . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.7 ttpm? -112.5 125.71 54.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.307 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.923 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 8.9 m -119.34 147.57 44.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 108.282 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 23.4 mttp -99.84 154.09 18.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.336 179.941 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 7.0 mmtp . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 179.997 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 22.9 p . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.949 -0.389 . . . . 0.0 109.949 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 55.2 tptt -152.35 142.13 21.97 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 32.4 m -80.83 124.76 29.35 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 110.388 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.923 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 53.0 m -49.97 117.87 8.08 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.133 . . . . 0.0 108.335 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 164.76 32.72 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.523 1.802 . . . . 0.0 110.974 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -41.82 130.92 3.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.244 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.35 -44.29 1.49 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.54 1.15 . . . . 0.0 110.984 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.413 ' CB ' ' HB3' ' A' ' 38' ' ' CYS . 41.0 mmtt -103.86 132.23 50.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.48 0.753 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 26.9 m-80 -134.03 9.85 3.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 17.0 mt -137.88 159.38 42.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 11.6 m -112.53 129.46 56.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 108.262 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.451 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.9 OUTLIER -110.82 140.56 45.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 111.028 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 9.7 ptmt -140.8 109.79 6.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.461 1.101 . . . . 0.0 109.294 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.483 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 28.5 ttp -101.61 139.79 36.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.955 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.642 ' CE2' ' HB3' ' A' ' 50' ' ' LYS . 12.1 p90 -139.14 165.03 28.24 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 0.0 110.994 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.449 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -89.87 132.21 35.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 0.0 110.979 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 69.8 t -66.11 73.75 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.282 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.07 -41.81 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.544 1.153 . . . . 0.0 109.304 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.57 79.42 21.99 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 0.0 109.306 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 58.45 4.88 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.538 1.81 . . . . 0.0 111.012 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 12.8 t-80 -154.06 -47.83 0.09 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.103 . . . . 0.0 109.636 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 38.9 t -104.39 127.45 29.03 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.286 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -177.19 3.3 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.488 1.783 . . . . 0.0 110.956 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.417 HG23 ' SD ' ' A' ' 26' ' ' MET . 96.3 t -127.56 -48.82 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.427 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 26.1 mtpt -133.45 136.79 45.39 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.525 1.141 . . . . 0.0 109.307 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.427 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 6.1 mtp180 -142.45 118.88 10.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 110.262 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -155.27 -164.8 13.44 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.519 1.137 . . . . 0.0 110.968 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.413 ' HB3' ' CB ' ' A' ' 18' ' ' LYS . 68.8 m -95.19 168.59 10.65 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.315 -0.995 . . . . 0.0 108.315 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.4 tt -166.47 159.52 0.96 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.441 1.088 . . . . 0.0 109.295 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.7 t0 -106.33 -51.54 2.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.5 m -110.11 125.7 67.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 40.7 t -74.36 116.27 51.36 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 108.323 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 173.8 13.9 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.491 1.785 . . . . 0.0 111.016 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 75.0 tttt -85.76 161.0 19.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.164 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 29.1 m -92.53 160.46 15.04 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.126 . . . . 0.0 109.993 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.4 p -123.12 179.35 4.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 110.025 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 66.1 mt -85.74 -11.83 52.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.6 tt -96.12 -63.26 1.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.58 1.175 . . . . 0.0 109.337 179.93 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 21.3 m -105.68 166.62 3.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 109.357 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.642 ' HB3' ' CE2' ' A' ' 25' ' ' PHE . 7.6 tptt -132.39 116.83 17.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.483 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.0 m-85 -103.42 103.78 13.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.537 1.148 . . . . 0.0 110.992 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 82.9 t -106.66 124.28 62.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.552 1.158 . . . . 0.0 109.296 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 7.1 m -104.89 161.77 13.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 0.0 108.311 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.5 p -154.31 148.88 26.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 108.305 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 4.6 p30 -109.11 51.45 0.74 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.561 1.163 . . . . 0.0 109.284 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -141.59 151.07 42.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 110.433 179.943 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 -67.98 149.67 49.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 37.4 ttpt 40.2 48.51 2.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 15.6 p -100.42 -48.05 4.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 108.326 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 15.2 p-10 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.275 -179.986 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -134.63 129.06 34.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.084 . . . . 0.0 109.32 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.7 m -138.24 162.12 35.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 108.281 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 7.3 mtmp? -100.34 167.11 10.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 14.4 mtpp . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 179.981 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 92.2 p . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.996 -0.372 . . . . 0.0 109.996 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.0 ptmt -152.43 154.29 35.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 26.3 m -90.92 132.19 36.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 110.453 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 58.6 m -58.07 119.19 32.6 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 108.314 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.408 ' O ' ' C ' ' A' ' 16' ' ' ALA . 18.3 Cg_endo -75.01 158.78 41.96 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.534 1.807 . . . . 0.0 110.972 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.408 ' C ' ' O ' ' A' ' 15' ' ' PRO . . . -39.78 130.27 1.96 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.59 -43.84 1.58 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.5 1.125 . . . . 0.0 110.995 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.412 ' HB3' ' N ' ' A' ' 39' ' ' ILE . 6.8 mptt -110.11 135.21 51.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 0.747 . . . . 0.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 33.8 m-80 -138.18 12.75 2.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 35.6 mt -132.7 159.54 39.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 3.8 m -107.93 120.83 43.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 108.308 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.545 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -104.47 140.98 37.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.967 -179.957 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -140.05 109.67 6.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.546 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 7.1 tmm? -99.94 138.22 37.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 111.019 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.555 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 10.7 p90 -150.03 168.75 22.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 111.038 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.423 ' SD ' ' CG2' ' A' ' 34' ' ' VAL . 2.0 mpp? -91.84 126.41 36.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 111.004 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.491 ' CG2' ' HB2' ' A' ' 50' ' ' LYS . 96.4 t -69.01 78.08 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 109.271 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -176.04 -38.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.331 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.73 79.58 23.39 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 58.71 4.97 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.482 1.78 . . . . 0.0 111.036 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 15.0 t-80 -152.67 -47.29 0.1 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.125 . . . . 0.0 109.632 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 61.2 t -100.11 118.14 62.0 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 176.23 10.18 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.487 1.783 . . . . 0.0 110.995 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.423 ' CG2' ' SD ' ' A' ' 26' ' ' MET . 74.3 t -115.59 -61.9 2.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 24.8 mtpp -141.22 147.8 38.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 109.265 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 60.0 mtt180 -147.12 127.51 14.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 110.328 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.42 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -163.46 -158.47 9.91 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.47 1.106 . . . . 0.0 111.004 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 69.7 m -99.42 163.97 12.3 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.274 -1.01 . . . . 0.0 108.274 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.412 ' N ' ' HB3' ' A' ' 18' ' ' LYS . 5.4 tt -159.15 160.15 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 38.2 t0 -96.32 -57.14 2.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.2 p -115.55 137.59 48.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 20.8 t -79.28 118.0 70.07 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 108.296 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 168.92 23.74 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.453 1.765 . . . . 0.0 110.948 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 10.1 tptm -78.75 149.95 32.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 109.297 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 14.2 m -89.39 162.22 15.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.012 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 91.0 p -124.73 -177.49 3.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.999 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.6 mt -84.52 -20.77 31.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 2.1 tt -91.05 -65.46 1.01 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.33 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.416 ' CG1' ' CG ' ' A' ' 24' ' ' MET . 16.6 t -95.72 161.12 2.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.555 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 61.7 tttt -135.7 115.51 13.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.254 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.546 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 49.0 m-85 -106.93 94.81 5.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 0.0 110.986 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 40.4 t -97.39 126.16 50.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.8 m -111.61 160.74 16.93 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.473 1.108 . . . . 0.0 108.314 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -149.68 147.25 27.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 108.278 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 36.1 p-10 -104.44 47.87 0.86 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.464 1.103 . . . . 0.0 109.277 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -138.94 153.65 48.25 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.385 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.427 ' O ' ' C ' ' A' ' 58' ' ' LYS . 80.5 m-20 -71.56 153.29 42.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.491 1.12 . . . . 0.0 109.309 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.427 ' C ' ' O ' ' A' ' 57' ' ' ASP . 58.2 pttt 37.84 47.22 0.84 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 16.1 p -100.35 -48.78 4.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 108.311 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 15.9 p-10 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.316 179.981 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . 0.42 ' CD1' ' O ' ' A' ' 14' ' ' CYS . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.2 tppt? -102.76 102.89 13.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.304 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.813 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 73.9 m -108.44 137.07 47.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 108.293 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 35.3 mtmt -97.5 150.11 21.43 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.427 1.079 . . . . 0.0 109.297 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.285 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 95.6 p . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.004 -0.369 . . . . 0.0 110.004 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 28.3 tptp -161.88 141.74 10.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 109.342 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.7 m -84.57 120.1 25.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 110.372 -179.911 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.813 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 50.1 m -46.2 121.17 5.94 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 108.279 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 178.38 7.34 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.486 1.782 . . . . 0.0 111.031 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -53.47 130.7 36.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 109.293 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.75 -43.86 1.59 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.513 1.133 . . . . 0.0 110.998 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.54 133.36 54.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 0.79 . . . . 0.0 109.309 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 88.5 m-20 -134.97 9.7 3.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.1 . . . . 0.0 109.291 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 14.2 mt -134.29 159.65 40.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.109 . . . . 0.0 109.263 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.452 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 8.6 m -105.73 137.49 43.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 108.355 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.596 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -117.44 140.27 49.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 111.004 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.597 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 0.0 OUTLIER -137.7 115.52 11.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 109.311 179.969 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.476 ' CG ' ' CG2' ' A' ' 49' ' ' VAL . 3.5 tmm? -101.55 130.76 47.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.558 1.161 . . . . 0.0 111.02 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.597 ' CZ ' ' HB2' ' A' ' 23' ' ' LYS . 10.3 m-85 -131.28 172.24 12.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 111.0 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.43 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -109.84 127.71 54.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.112 . . . . 0.0 111.014 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 71.5 t -65.63 76.16 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.43 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -173.58 -39.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.336 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -125.66 75.55 70.13 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 59.38 5.13 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.499 1.789 . . . . 0.0 111.007 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 70.7 t60 -152.5 -45.86 0.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.636 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 61.8 t -99.81 126.96 35.17 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.257 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 162.09 37.75 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.517 1.798 . . . . 0.0 111.025 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.43 HG22 ' SD ' ' A' ' 26' ' ' MET . 61.9 t -107.34 -58.65 3.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.276 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.523 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 61.8 mttp -137.79 160.33 39.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.277 -179.952 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.523 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 14.6 mtm180 -161.83 126.93 3.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.338 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.447 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -160.39 -155.27 7.69 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.506 1.129 . . . . 0.0 111.011 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 52.4 m -102.26 163.22 12.36 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.288 -1.004 . . . . 0.0 108.288 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 6.5 tt -159.2 157.98 2.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 109.339 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 48.4 t0 -100.38 -55.16 2.68 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.52 1.138 . . . . 0.0 109.336 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 73.2 t -112.43 128.85 68.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.7 t -78.78 116.6 60.97 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 108.293 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -178.1 3.93 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.475 1.776 . . . . 0.0 111.006 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 25.1 tttt -88.59 175.44 7.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.361 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 17.4 m -109.97 168.07 9.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 110.011 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 100.0 p -137.22 -179.69 5.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 109.99 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -85.36 -7.56 58.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 58.2 tp -100.65 -67.15 0.87 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.476 ' CG2' ' CG ' ' A' ' 24' ' ' MET . 14.2 p -107.38 138.45 33.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.12 . . . . 0.0 109.3 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 36.2 ttmt -109.03 117.13 33.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.108 . . . . 0.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.404 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 10.5 m-85 -106.81 106.14 16.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 0.0 110.986 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 40.2 t -110.22 137.51 42.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.0 m -120.48 160.43 23.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 108.316 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -146.87 162.9 37.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 108.25 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 7.1 p30 -123.97 39.26 4.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.14 . . . . 0.0 109.268 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.2 p -130.82 152.18 50.44 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 110.424 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 58' ' ' LYS . 64.3 m-20 -64.71 147.87 52.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 57' ' ' ASP . 0.3 OUTLIER 40.13 53.04 2.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.292 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 21.5 p -100.25 -49.39 4.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 108.305 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.452 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 25.1 p-10 . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 109.269 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 15.8 mt . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 61.4 tttt -115.73 104.85 12.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 1.141 . . . . 0.0 109.273 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.6 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 4.5 m -110.23 151.38 27.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 108.291 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 40.0 mtpt -97.01 156.11 16.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.574 1.171 . . . . 0.0 109.264 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.311 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 86.1 p . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.022 -0.362 . . . . 0.0 110.022 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 54.3 tptt -151.77 151.43 31.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 109.352 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 99.8 m -87.78 120.95 29.62 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.473 1.108 . . . . 0.0 110.394 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.6 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 66.9 m -46.69 116.76 4.02 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 108.312 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 167.62 26.61 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.491 1.785 . . . . 0.0 110.975 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -40.59 133.3 2.0 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 109.295 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.67 -43.39 1.68 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.53 1.144 . . . . 0.0 110.992 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.462 ' CB ' ' HB3' ' A' ' 38' ' ' CYS . 0.2 OUTLIER -118.75 132.59 56.15 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 0.783 . . . . 0.0 109.317 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 3.2 m120 -130.95 7.51 4.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.341 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.0 mt -131.71 160.0 36.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.145 . . . . 0.0 109.251 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 3.6 m -108.1 129.41 55.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 108.292 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.614 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -110.2 139.5 45.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 110.994 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 11.0 tmtt? -140.19 111.95 7.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.541 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 6.3 tmm? -100.04 139.71 35.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.975 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.655 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 28.2 p90 -149.78 160.19 43.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.434 ' SD ' ' CG2' ' A' ' 34' ' ' VAL . 0.1 OUTLIER -89.73 124.81 34.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 111.002 179.951 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 98.4 t -67.94 77.17 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -172.42 -39.42 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.313 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.16 80.01 19.31 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 59.59 5.19 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.477 1.777 . . . . 0.0 110.998 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 13.7 t-80 -153.86 -47.32 0.09 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 109.637 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 47.5 t -102.14 124.62 39.26 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -176.5 2.9 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.476 1.777 . . . . 0.0 110.992 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.434 ' CG2' ' SD ' ' A' ' 26' ' ' MET . 91.6 t -123.36 -56.9 2.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 94.2 mttt -143.85 158.97 43.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 109.279 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -158.25 122.02 4.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 110.336 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.483 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -158.94 -160.12 10.14 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.472 1.108 . . . . 0.0 111.0 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.462 ' HB3' ' CB ' ' A' ' 18' ' ' LYS . 66.6 m -100.04 160.93 13.94 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.324 -0.991 . . . . 0.0 108.324 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 5.1 tt -155.62 159.39 2.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 109.344 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 48.3 t0 -99.52 -52.97 3.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.339 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.2 p -115.55 137.52 48.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 109.307 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 38.4 t -81.64 116.84 65.52 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 108.263 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 176.69 9.59 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.52 1.8 . . . . 0.0 110.992 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 14.6 tptp -87.18 154.86 20.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.7 m -93.69 160.36 14.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 110.021 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 97.2 p -121.37 -176.06 3.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.125 . . . . 0.0 109.999 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.8 mp -84.98 -22.29 29.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.304 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 64.5 tp -90.58 -65.32 1.03 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.435 ' CG1' ' CG ' ' A' ' 24' ' ' MET . 16.6 t -98.0 158.99 3.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.655 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 6.3 ttmt -136.62 117.21 13.87 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.562 1.164 . . . . 0.0 109.313 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.541 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 57.9 m-85 -104.99 98.18 7.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.994 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 36.8 t -94.88 126.08 47.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.334 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.6 m -107.58 161.7 14.61 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.508 1.13 . . . . 0.0 108.291 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -157.8 151.4 23.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 108.28 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 31.1 p30 -112.09 41.5 1.95 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.53 1.143 . . . . 0.0 109.315 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -129.61 156.15 44.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 110.413 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 58' ' ' LYS . 66.7 m-20 -70.38 150.05 46.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 57' ' ' ASP . 77.9 tttt 40.13 46.67 1.9 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.4 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 14.8 p -100.02 -48.57 4.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.168 . . . . 0.0 108.268 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.4 ' N ' ' SG ' ' A' ' 59' ' ' CYS . 8.8 p-10 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . 0.479 ' N ' ' CD2' ' A' ' 1' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -142.1 117.16 10.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.505 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 7.9 m -120.94 156.41 32.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 108.313 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 54.4 mtmt -106.42 164.83 11.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.282 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . 0.659 ' O ' ' NH2' ' A' ' 36' ' ' ARG . 23.4 mttm . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 61.2 p . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.008 -0.367 . . . . 0.0 110.008 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 42.7 tptt -137.81 123.81 20.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.26 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 49.5 m -81.68 139.06 35.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.135 . . . . 0.0 110.356 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.505 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 53.8 m -79.65 115.2 51.87 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 108.317 179.933 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 164.88 32.43 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.476 1.777 . . . . 0.0 111.01 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -47.68 130.97 14.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 109.284 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.27 -43.85 1.6 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.519 1.137 . . . . 0.0 110.99 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.0 mttt -105.72 129.01 54.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.556 0.797 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 16.0 m120 -135.81 10.99 3.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.294 -179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 11.6 mt -126.96 156.3 41.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 109.246 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.401 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 19.0 m -108.37 133.45 52.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 108.324 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.537 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -114.02 141.19 47.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.108 . . . . 0.0 110.972 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.3 ptpt -140.69 109.87 6.19 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.491 ' HB2' ' CE2' ' A' ' 51' ' ' TYR . 2.6 ttp -100.08 138.84 36.59 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 110.961 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.531 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 33.1 p90 -149.68 174.86 12.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.426 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.99 129.14 37.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 110.998 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 84.1 t -66.63 75.35 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.284 -179.952 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.426 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -170.58 -41.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.262 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.86 79.55 24.45 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.088 . . . . 0.0 109.262 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 58.41 4.85 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.472 1.775 . . . . 0.0 111.034 179.923 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 15.0 t-80 -152.33 -47.19 0.1 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.564 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.3 t -100.23 114.75 65.82 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.321 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -178.44 4.16 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.48 1.779 . . . . 0.0 110.988 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 51.3 t -127.4 -54.5 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.341 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 15.7 mtmm -130.52 146.9 52.14 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.659 ' NH2' ' O ' ' A' ' 5' ' ' LYS . 4.1 mtm180 -152.18 127.94 10.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.262 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -163.63 -162.04 13.85 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.484 1.115 . . . . 0.0 111.03 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 86.8 m -94.7 167.62 11.34 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.254 -1.017 . . . . 0.0 108.254 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 5.5 tt -165.25 158.26 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 109.281 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 5.9 p-10 -104.26 -51.31 3.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.3 p -112.18 126.46 69.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 109.287 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.6 t -75.7 116.17 52.73 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 108.303 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 163.36 35.47 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.52 1.8 . . . . 0.0 111.018 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 54.4 tttt -73.68 167.2 21.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.342 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 5.1 m -106.81 164.66 11.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.455 1.097 . . . . 0.0 109.966 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 3.2 p -127.69 -178.44 4.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 109.992 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.8 mp -83.85 -19.7 34.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.273 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 3.8 tt -90.44 -65.89 0.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.151 . . . . 0.0 109.348 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 9.4 p -99.05 163.22 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.297 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.531 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 21.2 mttt -137.76 123.96 20.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.254 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.491 ' CE2' ' HB2' ' A' ' 24' ' ' MET . 12.5 m-85 -113.32 96.63 6.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 111.014 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 53.2 t -95.21 126.97 47.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 2.9 m -112.4 160.94 17.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 108.353 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -150.36 150.62 31.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 108.305 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 11.2 p-10 -106.99 43.12 1.19 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 109.293 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -133.39 150.91 51.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 110.453 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -72.02 148.95 45.37 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 51.5 mtmt 42.39 46.17 3.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 20.0 p -98.95 -47.05 5.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 108.329 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.401 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 22.9 p-10 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.307 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 33.4 mtmm -112.46 105.21 13.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.802 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 86.6 m -103.7 139.03 39.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 108.34 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.75 152.49 20.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.309 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 36.9 mttp . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 109.304 -179.979 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 11.3 p . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.023 -0.362 . . . . 0.0 110.023 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 61.4 tttt -143.6 129.36 19.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.125 . . . . 0.0 109.353 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.1 m -82.37 127.01 32.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 110.429 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.802 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 63.3 m -57.92 119.77 36.9 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 0.0 108.329 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 161.26 39.04 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.518 1.799 . . . . 0.0 111.001 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -42.14 130.62 3.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.277 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.55 -44.12 1.52 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.517 1.136 . . . . 0.0 110.991 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 15.9 mtmm -109.84 139.51 44.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 0.753 . . . . 0.0 109.322 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.2 m-80 -144.12 17.09 1.74 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.112 . . . . 0.0 109.294 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 35.0 mt -133.05 156.05 48.08 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.503 1.127 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.404 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 61.3 m -108.46 129.68 55.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.133 . . . . 0.0 108.291 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.515 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -110.72 142.04 43.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.971 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -141.21 105.94 4.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.503 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 11.7 tmm? -99.84 139.08 36.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.547 1.154 . . . . 0.0 110.997 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.512 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 4.2 p90 -143.71 165.55 27.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 110.995 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.45 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -89.97 138.31 31.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 110.979 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.402 ' O ' ' CG1' ' A' ' 27' ' ' VAL . 11.4 p -67.1 72.6 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -171.17 -42.56 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.56 1.162 . . . . 0.0 109.26 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -122.73 79.36 48.62 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.31 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -0.42 9.95 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.501 1.79 . . . . 0.0 111.017 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 12.7 t-80 -84.43 -53.22 5.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.593 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . 0.422 ' HA ' ' HD3' ' A' ' 33' ' ' PRO . 30.5 t -100.39 132.13 22.94 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.501 1.126 . . . . 0.0 109.341 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . 0.422 ' HD3' ' HA ' ' A' ' 32' ' ' VAL . 18.4 Cg_endo -74.95 -171.88 1.1 Allowed 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.546 1.814 . . . . 0.0 110.978 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 72.1 t -129.42 -65.45 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 6.0 mtpm? -129.17 124.75 35.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 44.3 mtm180 -129.79 133.21 46.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 110.274 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.424 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -166.26 -159.86 12.7 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.477 1.111 . . . . 0.0 110.952 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.411 ' SG ' ' HB2' ' A' ' 3' ' ' CYS . 51.3 m -95.88 166.6 11.71 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.287 -1.005 . . . . 0.0 108.287 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 5.8 tt -166.36 156.5 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.321 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.4 t0 -101.81 -55.61 2.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.575 1.172 . . . . 0.0 109.335 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 62.0 t -109.02 124.78 65.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 37.2 t -74.86 117.92 66.36 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.098 . . . . 0.0 108.312 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 171.0 19.17 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.484 1.781 . . . . 0.0 111.006 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 78.8 tttt -81.64 157.72 24.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 11.5 m -93.74 162.12 14.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.985 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 67.6 p -130.16 -177.29 4.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.982 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.9 mt -85.02 -13.12 51.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 25.5 tp -93.0 -68.3 0.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.087 . . . . 0.0 109.293 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 14.3 m -106.72 151.29 8.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.56 1.163 . . . . 0.0 109.305 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.512 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 61.3 mttm -120.15 118.15 29.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.233 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.503 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.5 m-85 -105.42 96.43 6.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 0.0 110.986 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 55.4 t -100.34 124.35 53.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 109.266 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.3 m -111.03 159.22 17.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 108.288 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -149.66 148.44 29.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 108.264 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.6 p-10 -102.22 48.32 0.88 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 109.273 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -138.57 152.49 48.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.408 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.407 ' O ' ' C ' ' A' ' 58' ' ' LYS . 69.3 m-20 -73.15 151.78 41.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 57' ' ' ASP . 22.3 pttp 39.67 45.71 1.44 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.451 1.095 . . . . 0.0 109.308 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 14.8 p -100.57 -42.38 6.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 108.287 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.404 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 15.0 p-10 . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.501 1.126 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.6 mm? . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 93.0 mttt -106.83 104.88 14.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.339 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.955 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 3.9 m -103.74 146.94 27.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 108.342 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 28.4 mtmt -115.2 171.28 7.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 109.304 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 78.3 p . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.022 -0.362 . . . . 0.0 110.022 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 51.0 tttp -164.54 140.57 5.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 109.308 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 69.0 m -85.65 123.06 30.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 110.371 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.955 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 55.2 m -46.04 108.55 0.83 Allowed Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.128 . . . . 0.0 108.308 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.07 172.29 16.64 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.446 1.761 . . . . 0.0 110.96 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -40.3 131.57 2.11 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.27 -43.36 1.7 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.535 1.147 . . . . 0.0 110.985 179.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.489 ' CB ' ' HB3' ' A' ' 38' ' ' CYS . 2.1 mptp? -116.91 133.99 55.32 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.455 0.738 . . . . 0.0 109.285 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 25.0 m-80 -131.23 7.28 4.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.254 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.0 mt -136.26 159.98 40.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 5.1 m -111.31 120.36 41.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.518 1.136 . . . . 0.0 108.315 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.408 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 1.2 p90 -101.37 139.92 36.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.981 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 11.6 tttt -138.28 112.89 8.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.293 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.431 ' CG ' ' CG2' ' A' ' 49' ' ' VAL . 9.0 tmm? -100.11 140.08 34.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 111.006 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.564 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 37.5 p90 -149.84 178.81 8.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 111.026 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.431 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -91.1 128.52 36.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.986 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 83.6 t -66.43 75.27 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.262 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.431 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -172.65 -40.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.455 1.097 . . . . 0.0 109.308 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -123.92 81.78 56.06 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.287 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 56.82 4.38 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.48 1.779 . . . . 0.0 111.007 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 17.7 t-80 -148.99 -45.83 0.14 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 109.596 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 57.4 t -99.38 109.89 56.41 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 178.24 7.53 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.541 1.811 . . . . 0.0 110.962 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 30.7 t -126.18 -46.22 1.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.442 1.089 . . . . 0.0 109.328 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.404 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 60.6 mttm -134.3 139.27 45.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.14 . . . . 0.0 109.274 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.404 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 2.5 mtt180 -143.04 116.33 9.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.306 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -153.12 -166.12 14.15 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.502 1.126 . . . . 0.0 111.008 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.489 ' HB3' ' CB ' ' A' ' 18' ' ' LYS . 23.0 m -95.24 165.67 12.28 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.3 tt -160.28 156.0 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.314 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 9.9 p-10 -93.67 -51.23 5.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.311 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 8.8 p -121.79 142.18 39.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 109.31 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.0 t -79.55 117.03 65.02 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 108.298 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 167.83 26.17 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.469 1.773 . . . . 0.0 110.95 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -76.15 155.27 34.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.127 . . . . 0.0 109.27 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.3 m -98.0 166.37 11.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 0.0 109.976 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 78.6 p -128.57 -177.61 4.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.973 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -85.2 -19.62 31.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 3.8 tt -89.92 -65.19 1.04 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.125 . . . . 0.0 109.322 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.431 ' CG2' ' CG ' ' A' ' 24' ' ' MET . 11.1 p -102.12 161.29 3.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.564 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 19.6 mttt -135.33 128.5 31.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.13 . . . . 0.0 109.277 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 15.1 m-85 -113.89 93.21 4.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.96 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 17.3 t -90.01 120.85 39.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.137 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.1 m -109.13 151.25 26.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 108.292 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -152.57 162.92 40.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 108.249 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 2.9 p-10 -119.56 53.81 1.03 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 0.0 109.319 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -137.78 162.71 33.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 110.391 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 71.0 m-20 -72.28 145.81 47.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 83.1 tttt 40.25 48.28 2.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.128 . . . . 0.0 109.305 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -100.15 -43.84 6.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 108.368 179.935 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 14.1 p-10 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 179.983 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.3 mp . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 17.2 ptpt -113.07 124.39 52.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.56 1.162 . . . . 0.0 109.325 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.934 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 37.5 m -103.01 142.88 33.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 108.299 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 42.7 mtmt -111.71 172.26 7.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.288 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 72.4 p . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.004 -0.369 . . . . 0.0 110.004 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 56.2 tptt -146.58 135.92 22.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 109.319 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 31.1 m -82.56 124.68 30.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 110.384 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.934 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 5.3 m -50.0 106.76 0.67 Allowed Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.438 1.087 . . . . 0.0 108.319 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 175.15 11.63 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.496 1.788 . . . . 0.0 111.023 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -49.08 130.29 18.57 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 109.274 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.18 -44.21 1.53 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.457 1.098 . . . . 0.0 110.989 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 6.6 mptt -108.27 132.57 53.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.565 0.803 . . . . 0.0 109.311 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 15.9 m120 -135.28 10.94 3.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.306 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.3 mt -134.5 160.92 36.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.31 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.448 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 62.2 m -114.05 125.38 53.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 108.28 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.601 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -101.1 141.23 34.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.478 1.111 . . . . 0.0 110.964 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.1 tmmm? -136.4 121.8 19.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.426 ' HG2' ' CG2' ' A' ' 49' ' ' VAL . 2.3 ttm -106.85 129.7 54.65 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 111.039 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.472 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 32.6 p90 -145.01 175.67 10.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.549 1.156 . . . . 0.0 110.983 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.433 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.25 127.53 36.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 111.029 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 96.1 t -66.1 75.05 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.28 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.433 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -171.79 -40.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -126.83 82.31 67.76 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 54.1 3.55 Favored 'Trans proline' 0 C--N 1.359 1.101 0 O-C-N 124.512 1.796 . . . . 0.0 110.986 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 17.7 t-80 -143.81 -44.9 0.27 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.573 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 87.0 t -99.53 108.86 52.86 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 109.3 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -179.83 5.38 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.496 1.787 . . . . 0.0 110.971 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 36.9 t -130.99 -50.83 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.308 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.47 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 53.7 mttp -129.04 157.77 40.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.293 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.47 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 28.0 mtm180 -160.6 130.21 5.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 110.324 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.445 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -163.91 -173.19 32.3 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.5 1.125 . . . . 0.0 110.979 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . 0.52 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 4.1 m -89.74 163.57 15.03 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.7 tt -161.9 160.89 1.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.291 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 32.2 t0 -104.91 -53.97 2.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.341 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.4 m -114.76 125.35 72.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.123 . . . . 0.0 109.336 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 8.8 t -66.74 121.32 77.02 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.495 1.122 . . . . 0.0 108.263 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 173.47 14.46 Favored 'Trans proline' 0 C--N 1.361 1.222 0 O-C-N 124.486 1.782 . . . . 0.0 110.998 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.5 ttpt -77.19 163.68 26.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.266 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 5.2 m -109.21 162.2 14.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 1.167 . . . . 0.0 110.014 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 85.3 p -126.57 -179.25 4.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 110.061 179.929 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -84.93 -15.74 43.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.13 . . . . 0.0 109.27 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 60.2 tp -94.21 -65.75 0.96 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.294 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.426 ' CG2' ' HG2' ' A' ' 24' ' ' MET . 8.7 p -105.84 142.11 19.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.274 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.472 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 8.7 mttm -117.06 136.63 52.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.267 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 12.5 m-85 -118.87 98.84 6.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 110.984 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 37.3 t -98.89 128.78 50.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.28 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.8 m -113.65 149.81 34.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 108.299 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -141.77 148.97 39.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 108.313 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.0 p-10 -105.1 47.84 0.86 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.133 . . . . 0.0 109.279 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -131.16 153.82 49.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.115 . . . . 0.0 110.427 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 58' ' ' LYS . 16.5 m-20 -70.18 142.88 52.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.26 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 57' ' ' ASP . 5.2 mtmp? 40.4 51.61 2.85 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.479 1.112 . . . . 0.0 109.356 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 15.6 p -100.28 -41.59 7.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 108.308 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.448 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 19.6 p-10 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 90.9 mt . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.268 -0.641 . . . . 0.0 109.268 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.7 mptt -127.61 121.03 29.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.291 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.717 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 22.0 m -109.16 152.13 25.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.102 . . . . 0.0 108.3 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 36.4 mttp -100.63 160.1 14.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.301 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 24.1 mtpt . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.985 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 80.8 p . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.982 -0.377 . . . . 0.0 109.982 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.6 tppp? -129.85 126.21 37.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.115 . . . . 0.0 109.305 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 19.1 m -82.95 131.82 35.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.393 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.717 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.6 m -71.39 115.75 40.26 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 108.336 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -178.5 4.2 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.54 1.81 . . . . 0.0 110.986 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -56.51 129.83 42.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.46 -43.24 1.74 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.478 1.111 . . . . 0.0 110.988 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 4.4 mptt -106.12 127.52 53.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 0.754 . . . . 0.0 109.278 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 91.4 m-20 -136.44 11.83 3.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 109.31 179.94 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 16.5 mt -129.54 157.93 40.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.309 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 35.4 m -110.15 136.88 48.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 108.325 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.559 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -116.62 140.23 49.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 110.996 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.4 ptmt -140.9 111.58 6.96 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 -179.954 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.535 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 12.5 tmm? -104.43 144.01 32.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 111.044 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.427 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 4.1 p90 -143.88 165.14 28.55 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.555 1.159 . . . . 0.0 110.977 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.464 ' SD ' HG22 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -90.02 130.65 36.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 110.997 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 35.1 m -66.09 74.48 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.53 -41.88 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.79 79.39 23.74 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 109.266 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 58.32 4.86 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.548 1.815 . . . . 0.0 111.02 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 54.4 t60 -153.25 -49.36 0.1 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.451 1.094 . . . . 0.0 109.638 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 40.5 t -100.53 126.36 36.03 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.469 1.106 . . . . 0.0 109.27 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 178.51 7.16 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.488 1.783 . . . . 0.0 111.01 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.464 HG22 ' SD ' ' A' ' 26' ' ' MET . 89.9 t -123.73 -59.74 2.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 45.6 mttm -125.36 150.28 47.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 22.7 mtm180 -156.38 127.14 6.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 110.275 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.415 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -164.07 -165.67 21.67 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.505 1.128 . . . . 0.0 111.035 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 80.9 m -91.64 167.72 12.0 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.29 -1.004 . . . . 0.0 108.29 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.1 tt -165.52 159.12 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.3 p-10 -105.93 -52.07 2.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.087 . . . . 0.0 109.332 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 39.3 t -110.95 124.87 68.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 34.4 t -70.23 117.67 56.71 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 108.299 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 174.79 12.18 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.517 1.798 . . . . 0.0 111.005 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.6 tttt -84.84 173.53 10.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 109.269 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 37.5 m -107.35 158.12 17.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.019 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.0 p -124.77 179.58 4.93 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 109.981 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.6 mt -85.43 -13.62 48.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 35.5 tp -93.14 -66.98 0.88 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 19.3 m -109.47 142.82 20.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.471 1.107 . . . . 0.0 109.329 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.427 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 77.2 mttt -108.81 126.18 52.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 0.0 109.309 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.535 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.2 m-85 -110.08 114.37 27.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.474 1.109 . . . . 0.0 110.975 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 74.9 t -119.08 126.07 75.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 109.282 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 2.2 m -109.25 158.07 18.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 108.304 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -145.36 147.04 31.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 108.284 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.0 p-10 -100.7 47.18 0.93 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.13 . . . . 0.0 109.273 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' THR . . . . . 0.406 ' O ' ' SG ' ' A' ' 59' ' ' CYS . 0.8 OUTLIER -139.34 149.02 43.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 110.402 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.407 ' O ' ' C ' ' A' ' 58' ' ' LYS . 62.9 m-20 -71.5 152.95 42.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.348 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 57' ' ' ASP . 76.5 tttt 39.93 45.3 1.54 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 109.323 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.406 ' SG ' ' O ' ' A' ' 56' ' ' THR . 16.3 p -100.51 -42.45 6.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 108.309 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 18.1 p-10 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 179.964 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.1 mp . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 41.2 pttt -118.01 120.89 39.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.571 1.169 . . . . 0.0 109.301 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.957 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 12.6 m -112.52 142.33 45.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 108.303 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 81.0 mttt -97.89 152.96 18.66 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 109.262 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 17.3 mmtt . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.28 179.962 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 79.4 p . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.973 -0.38 . . . . 0.0 109.973 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 53.1 tptt -149.1 146.59 27.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.288 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.2 m -84.09 127.67 34.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 110.369 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.957 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 61.3 m -52.41 112.94 3.79 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 108.322 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 166.31 29.47 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.467 1.772 . . . . 0.0 111.017 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -41.55 131.3 3.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.54 -43.81 1.6 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.55 1.156 . . . . 0.0 111.011 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -111.8 132.77 54.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 0.749 . . . . 0.0 109.284 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 28.3 m-80 -134.53 9.24 3.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.128 . . . . 0.0 109.363 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.7 mt -132.75 159.02 40.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 109.301 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.403 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 15.4 m -111.4 133.06 53.98 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 108.306 -179.948 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.453 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.9 OUTLIER -112.38 140.85 46.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 111.016 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 10.2 tmtt? -140.38 108.04 5.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.297 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.492 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 12.3 tmm? -99.73 136.21 39.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 111.006 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.426 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 22.7 p90 -147.2 178.95 7.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.153 . . . . 0.0 110.983 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.4 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.48 132.49 35.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 111.025 -179.991 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 73.7 t -67.95 74.64 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.281 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.4 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -173.03 -40.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.286 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -129.56 105.05 17.36 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.467 1.105 . . . . 0.0 109.31 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -15.34 20.72 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.474 1.776 . . . . 0.0 111.0 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 78.5 t60 -98.27 18.59 16.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.584 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 53.7 t -128.78 88.78 50.98 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.109 . . . . 0.0 109.332 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 149.69 37.3 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.522 1.801 . . . . 0.0 111.052 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 73.5 t -111.84 -60.92 2.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.123 . . . . 0.0 109.306 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 90.2 mttt -132.92 138.73 47.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.291 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 23.8 mtp180 -142.95 123.78 14.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.105 . . . . 0.0 110.327 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -162.12 -162.22 13.01 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.479 1.112 . . . . 0.0 111.013 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 44.5 m -94.11 169.88 9.93 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 5.1 tt -167.13 159.07 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.344 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 30.2 t0 -101.46 -55.47 2.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 0.0 109.289 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.3 p -110.47 130.6 63.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 109.248 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 45.3 t -79.67 117.21 66.07 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 108.319 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.0 177.64 8.32 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.464 1.771 . . . . 0.0 111.015 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.1 tttm -87.01 161.5 18.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.0 m -97.12 159.96 14.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.991 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 82.7 p -122.83 -176.88 3.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 110.022 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.4 mt -85.03 -16.67 39.96 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -93.06 -68.77 0.78 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.117 . . . . 0.0 109.325 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 18.3 m -103.15 154.26 5.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.522 1.139 . . . . 0.0 109.323 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.426 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 0.6 OUTLIER -126.65 122.07 33.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.492 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.9 m-85 -105.01 91.7 3.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 111.02 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 54.5 t -91.53 123.67 43.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.159 . . . . 0.0 109.258 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.9 m -107.11 158.45 17.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 108.27 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -148.89 148.07 29.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 108.283 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 4.9 p30 -107.98 49.82 0.8 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.338 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -138.21 157.07 47.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.387 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.464 ' O ' ' HG2' ' A' ' 58' ' ' LYS . 5.1 m-20 -71.06 147.82 48.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.464 ' HG2' ' O ' ' A' ' 57' ' ' ASP . 0.0 OUTLIER 38.37 48.52 1.21 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 109.246 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 18.2 p -96.05 -48.41 5.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 108.306 179.939 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.403 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 16.5 p-10 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 109.301 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 86.2 mt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.62 115.23 26.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.097 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.668 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 59.5 m -105.39 151.28 24.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 108.338 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 60.0 mtpt -101.54 154.24 19.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 109.266 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . 0.618 ' O ' ' NH2' ' A' ' 36' ' ' ARG . 17.4 mmmt . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.278 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 69.6 p . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 110.0 -0.371 . . . . 0.0 110.0 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 55.4 tptt -145.59 130.32 18.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.482 1.114 . . . . 0.0 109.271 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.4 m -83.15 125.29 31.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.392 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.668 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 61.3 m -56.47 120.01 32.87 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 108.295 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 167.87 26.1 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.507 1.793 . . . . 0.0 110.996 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -42.42 132.12 3.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.94 -42.76 1.84 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.454 1.096 . . . . 0.0 111.017 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.96 139.1 51.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 0.769 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 99.4 m-20 -145.96 18.63 1.43 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.9 mt -131.11 157.08 44.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.437 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 26.4 m -109.44 136.15 49.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 108.299 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.592 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -117.28 142.48 47.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 111.001 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.472 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 29.3 pttt -140.41 113.71 8.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 109.301 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.515 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 23.1 ttp -101.18 134.73 43.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.433 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 29.3 p90 -148.5 176.42 10.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 110.987 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.518 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -99.34 133.18 44.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 110.965 -179.968 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 11.5 p -66.0 66.71 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.518 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -157.69 -42.69 0.07 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.309 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.37 79.8 20.75 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.315 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 59.83 5.34 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.485 1.782 . . . . 0.0 110.981 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 13.3 t-80 -159.17 -46.77 0.06 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.597 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 58.5 t -101.11 111.74 63.93 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.317 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 176.08 10.38 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.518 1.799 . . . . 0.0 111.009 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 48.1 t -116.12 -53.38 4.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.349 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 6.6 mtpm? -130.81 155.49 46.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.618 ' NH2' ' O ' ' A' ' 5' ' ' LYS . 10.8 mtm-85 -157.23 130.47 7.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 110.311 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.453 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -163.47 -166.68 22.71 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.523 1.139 . . . . 0.0 111.017 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 45.3 m -93.01 167.35 11.86 Favored 'General case' 0 C--N 1.324 -0.502 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 6.3 tt -166.75 159.54 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 16.6 t0 -104.19 -55.14 2.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.285 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.4 p -108.35 125.09 65.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 109.274 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 35.3 t -77.0 119.04 75.87 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 108.274 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 179.79 5.73 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.549 1.815 . . . . 0.0 111.01 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -87.55 172.81 9.48 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.428 1.08 . . . . 0.0 109.266 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 6.0 m -110.38 167.56 10.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.994 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 5.8 p -131.09 -177.35 4.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.953 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 65.3 mt -85.1 -6.17 59.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.55 1.157 . . . . 0.0 109.312 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 57.0 tp -108.43 -68.91 0.88 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.117 . . . . 0.0 109.293 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.428 ' CG2' ' CG ' ' A' ' 24' ' ' MET . 3.2 p -94.04 144.19 10.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.433 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 27.0 mmtm -122.35 116.45 24.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.515 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.5 m-85 -106.99 98.19 7.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 111.007 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 53.4 t -101.71 128.65 53.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.302 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.7 m -111.69 165.26 12.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 108.289 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -154.46 143.56 21.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 108.293 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 6.6 p30 -100.34 47.64 0.93 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 109.258 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -136.49 152.64 50.76 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 110.374 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.403 ' O ' ' C ' ' A' ' 58' ' ' LYS . 80.2 m-20 -70.98 148.16 47.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 0.0 109.308 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 57' ' ' ASP . 58.6 pttt 39.99 47.58 1.97 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 109.275 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 19.3 p -99.39 -45.01 5.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 108.298 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.437 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 27.8 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.145 . . . . 0.0 109.312 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 47.2 mtmt -116.36 103.64 10.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.603 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 21.2 m -103.53 150.56 23.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 108.323 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 74.4 mttt -103.68 160.28 14.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 20.7 mmmt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.311 -179.984 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 68.7 p . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.027 -0.36 . . . . 0.0 110.027 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 7.9 tppt? -151.95 132.89 14.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 99.8 m -86.3 120.05 27.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 110.391 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.603 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 83.5 m -46.33 123.46 6.96 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 108.284 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 176.58 9.71 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.502 1.791 . . . . 0.0 111.02 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -52.47 130.16 30.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.01 -43.5 1.67 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.517 1.136 . . . . 0.0 111.054 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.436 ' O ' ' OD1' ' A' ' 19' ' ' ASN . 4.6 mptt -110.81 138.34 47.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 0.791 . . . . 0.0 109.309 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . 0.436 ' OD1' ' O ' ' A' ' 18' ' ' LYS . 93.4 m-20 -143.58 16.76 1.83 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.458 1.098 . . . . 0.0 109.266 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 25.0 mt -135.58 158.08 45.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.407 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 6.7 m -108.98 134.67 51.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 108.298 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.629 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -112.09 140.18 46.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 111.017 -179.959 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.4 tmmt? -140.7 110.38 6.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.303 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.565 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 23.2 ttp -100.79 140.63 34.79 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.474 1.109 . . . . 0.0 110.945 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.525 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 17.3 p90 -148.26 174.1 12.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.128 . . . . 0.0 111.01 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -92.07 133.34 35.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 110.977 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 74.8 t -68.4 76.1 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.322 179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -172.3 -39.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.34 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.92 78.84 24.23 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.557 1.161 . . . . 0.0 109.241 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 55.27 3.89 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.502 1.791 . . . . 0.0 111.036 179.96 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 16.9 t-80 -152.29 -46.01 0.1 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.568 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 60.3 t -99.72 115.77 65.34 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.135 . . . . 0.0 109.28 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 -175.92 2.62 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.509 1.794 . . . . 0.0 110.96 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 60.5 t -131.35 -64.31 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 109.308 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.562 ' O ' ' HG3' ' A' ' 36' ' ' ARG . 86.8 mttt -114.91 152.77 31.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.105 . . . . 0.0 109.279 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.562 ' HG3' ' O ' ' A' ' 35' ' ' LYS . 0.7 OUTLIER -157.51 130.09 7.4 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 110.26 -179.965 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.464 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -166.8 -163.32 20.36 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.428 1.08 . . . . 0.0 111.029 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 17.6 m -95.12 164.18 12.98 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.281 -1.007 . . . . 0.0 108.281 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.2 tt -163.94 158.46 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.339 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 10.1 p-10 -105.79 -52.44 2.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.128 . . . . 0.0 109.332 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.0 p -108.99 124.95 66.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 109.285 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 19.0 t -68.76 120.38 75.5 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 108.28 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.0 166.49 29.09 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.503 1.791 . . . . 0.0 110.959 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 1.6 ttmm -80.14 172.18 14.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.442 1.089 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 18.6 m -110.12 156.94 19.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 0.0 109.983 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 96.2 p -120.85 -176.53 3.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.976 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.1 mt -85.13 -18.29 34.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.296 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 59.6 tp -95.08 -66.59 0.9 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -95.97 148.98 4.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.428 1.08 . . . . 0.0 109.292 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.525 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 1.6 mtpp -125.28 120.02 30.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.322 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.565 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.0 m-85 -103.94 131.83 50.78 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 111.031 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 41.7 t -131.92 123.99 52.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.463 1.102 . . . . 0.0 109.29 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.3 m -106.48 158.28 17.03 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 108.325 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -153.02 144.21 23.13 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 108.282 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 31.4 p-10 -103.4 48.15 0.86 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.442 1.089 . . . . 0.0 109.278 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -135.1 155.19 51.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 110.416 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 50.1 m-20 -72.05 148.58 45.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 0.0 109.265 -179.945 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 2.0 mptt 41.48 47.21 3.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.13 . . . . 0.0 109.316 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.403 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 13.4 p -100.28 -47.24 5.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 108.283 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.407 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 26.1 p-10 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.314 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 35.4 ttmt -141.66 112.02 6.98 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 109.305 179.947 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.439 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 3.4 m -116.5 160.43 20.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 108.317 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 25.7 mtmm -116.27 175.57 5.49 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 83.3 mttt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.275 -179.97 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 97.1 p . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.026 -0.361 . . . . 0.0 110.026 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 9.0 tptp -144.93 122.73 11.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.318 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 98.2 m -86.22 143.53 27.91 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 110.403 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.439 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 30.9 m -88.5 113.46 55.54 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 108.294 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.407 ' O ' ' C ' ' A' ' 16' ' ' ALA . 18.5 Cg_endo -74.92 162.86 36.58 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.465 1.771 . . . . 0.0 111.044 179.95 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.407 ' C ' ' O ' ' A' ' 15' ' ' PRO . . . -39.75 132.12 1.73 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.27 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 117.32 -44.74 1.38 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.524 1.14 . . . . 0.0 111.01 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 28.7 mtmt -110.43 135.81 50.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 0.761 . . . . 0.0 109.28 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.5 m-80 -142.69 16.27 1.98 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 109.316 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.8 mt -126.86 159.21 34.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.262 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 84.2 m -113.46 125.95 54.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 108.324 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.607 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -106.18 138.8 41.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 111.037 -179.994 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.447 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 24.6 pttt -140.28 116.89 10.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.532 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 17.6 ttp -108.25 135.29 49.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 110.97 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 40.2 p90 -144.84 173.07 12.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.973 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.464 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.0 mpp? -89.9 130.87 36.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.436 1.085 . . . . 0.0 110.998 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 11.6 p -67.12 70.43 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.464 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -166.21 -42.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.87 80.1 25.0 Favored Pre-proline 0 C--N 1.326 -0.437 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 58.69 4.94 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.511 1.795 . . . . 0.0 111.004 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 66.7 t60 -154.51 -45.83 0.09 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.568 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 58.7 t -100.48 112.0 63.67 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . 0.519 ' HG3' ' NH2' ' A' ' 36' ' ' ARG . 18.3 Cg_endo -75.04 -179.75 5.3 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.475 1.776 . . . . 0.0 110.984 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.412 HG22 ' SD ' ' A' ' 26' ' ' MET . 23.0 t -127.67 -56.14 1.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.277 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.462 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 93.0 mttt -121.9 146.07 47.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.328 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.519 ' NH2' ' HG3' ' A' ' 33' ' ' PRO . 13.8 mtt180 -153.66 129.62 10.26 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 110.31 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.479 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -168.97 -171.17 34.45 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.486 1.116 . . . . 0.0 111.014 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 97.5 m -89.92 164.52 14.54 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.346 -0.983 . . . . 0.0 108.346 179.94 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.6 tt -164.49 160.93 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.32 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 9.7 p-10 -108.12 -52.21 2.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 179.933 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 13.8 m -107.78 124.99 64.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.442 1.089 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 34.5 t -79.77 118.42 72.33 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.136 . . . . 0.0 108.317 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 179.76 5.77 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.513 1.796 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 34.8 ttpt -89.11 157.96 18.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.257 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.9 m -96.62 159.75 14.76 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.979 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 18.5 p -119.86 -175.99 3.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 110.029 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.8 mt -85.11 -8.86 58.45 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.8 tt -102.55 -72.45 0.69 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.097 . . . . 0.0 109.318 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 13.1 m -92.14 154.46 3.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 109.321 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 80.0 mttt -127.88 112.03 14.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.532 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.4 m-85 -101.52 86.59 2.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 110.997 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 74.2 t -91.47 127.03 44.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.5 m -110.35 142.54 41.87 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 108.303 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -131.46 143.35 50.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 108.298 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 26.5 p-10 -92.64 34.81 1.05 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.463 1.102 . . . . 0.0 109.298 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 3.0 p -123.88 147.57 47.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.122 . . . . 0.0 110.411 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 11.9 m-20 -72.27 154.88 40.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.572 1.17 . . . . 0.0 109.298 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 24.3 pttm 39.92 43.78 1.3 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 13.8 p -99.91 -40.34 7.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 108.273 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 33.4 p-10 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.127 . . . . 0.0 109.26 -179.92 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.3 mp . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.265 -0.642 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.7 ttmp? -130.49 114.94 16.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.157 . . . . 0.0 109.235 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.861 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 58.3 m -107.99 148.29 29.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 108.317 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 45.8 mttm -100.64 160.0 14.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.11 . . . . 0.0 109.289 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 33.8 mtmt . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 180.0 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 92.6 p . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.001 -0.37 . . . . 0.0 110.001 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.5 tttt -146.47 125.42 12.77 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 1.144 . . . . 0.0 109.328 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.0 m -80.35 128.24 33.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 110.422 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . 0.861 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 61.9 m -62.6 114.31 11.67 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.583 1.177 . . . . 0.0 108.289 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 162.3 37.25 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.514 1.797 . . . . 0.0 110.951 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -42.47 131.76 3.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.318 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.89 -42.99 1.78 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.509 1.13 . . . . 0.0 111.009 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -109.15 129.12 55.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 0.783 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 87.3 m-20 -131.92 7.78 4.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.539 1.149 . . . . 0.0 109.328 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.5 mt -128.1 164.24 22.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 39.4 m -112.91 129.3 56.52 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 0.0 108.278 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.5 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.6 OUTLIER -111.62 142.78 43.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.449 1.093 . . . . 0.0 111.033 179.98 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.454 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 24.2 pttt -140.53 111.15 6.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 109.258 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.52 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 8.0 tmm? -99.96 131.7 45.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 111.0 179.945 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.54 ' CZ ' ' HB2' ' A' ' 50' ' ' LYS . 33.7 p90 -143.8 155.29 44.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 110.987 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.471 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -89.7 130.95 35.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.143 . . . . 0.0 110.977 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 12.6 p -65.74 73.36 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.471 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -165.23 -41.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 0.0 109.281 179.946 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.93 78.11 23.57 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 109.321 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 59.17 5.13 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.463 1.77 . . . . 0.0 110.983 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 42.7 t60 -155.09 -51.16 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.551 1.157 . . . . 0.0 109.541 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.3 t -99.74 121.27 55.01 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.112 . . . . 0.0 109.33 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 162.51 37.1 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.474 1.776 . . . . 0.0 111.026 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.438 HG22 ' SD ' ' A' ' 26' ' ' MET . 93.8 t -98.46 -55.43 6.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 109.268 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -142.38 142.14 32.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.271 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 35.7 mtp180 -142.7 129.28 20.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.306 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -164.96 -159.63 11.51 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.502 1.126 . . . . 0.0 111.035 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 95.7 m -98.53 166.72 11.22 Favored 'General case' 0 C--N 1.324 -0.515 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 6.7 tt -160.92 158.13 2.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.509 1.13 . . . . 0.0 109.316 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 44.9 t0 -102.73 -48.11 4.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 0.0 109.259 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 71.3 t -117.97 126.03 74.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.115 . . . . 0.0 109.332 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 35.5 t -78.02 116.91 62.5 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 108.265 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 178.33 7.42 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.525 1.803 . . . . 0.0 111.015 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 20.5 ttpt -83.29 170.17 14.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 20.6 m -109.9 159.33 17.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 109.998 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 93.4 p -123.49 -176.44 3.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.123 . . . . 0.0 110.023 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 65.0 mt -84.82 -15.52 44.56 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 66.0 tp -98.83 -67.54 0.84 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.443 ' CG1' ' CG ' ' A' ' 24' ' ' MET . 16.8 t -93.05 142.04 13.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.54 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 36.7 mmtt -119.7 112.89 19.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 109.295 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.52 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 28.4 m-85 -103.86 99.74 9.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 110.994 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 53.5 t -103.91 131.26 52.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.9 m -115.96 163.26 16.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 108.339 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.5 p -151.75 148.49 27.95 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.479 1.112 . . . . 0.0 108.324 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 5.6 p30 -104.04 49.24 0.82 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.463 1.102 . . . . 0.0 109.291 -179.948 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -140.48 151.31 44.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.435 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.407 ' O ' ' C ' ' A' ' 58' ' ' LYS . 68.8 m-20 -73.04 152.03 41.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 109.281 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 57' ' ' ASP . 58.7 pttt 39.88 46.16 1.65 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 109.262 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 17.0 p -100.4 -46.65 5.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.448 1.092 . . . . 0.0 108.253 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 23.1 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.308 179.974 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 47.8 tttm -104.56 109.6 21.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.32 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.857 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 35.3 m -112.1 141.83 45.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 108.314 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -100.12 155.64 17.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.143 . . . . 0.0 109.261 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 6.4 mptt -116.49 -175.47 2.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.326 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -96.8 136.34 37.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.103 . . . . 0.0 109.289 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.495 ' HA ' ' C ' ' A' ' 8' ' ' PRO . 0.8 OUTLIER -42.62 154.91 0.27 Allowed Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.495 ' C ' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.0 0.02 16.81 Favored 'Cis proline' 0 C--N 1.36 1.17 0 C-N-CA 121.015 -2.494 . . . . 0.0 111.015 0.027 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.1 tt -63.94 127.16 30.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 0.0 109.336 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.8 t80 -90.23 -146.81 0.18 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 111.029 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 81.0 p -87.72 150.03 23.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.035 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 51.0 tttp -160.23 149.97 17.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 26.3 m -86.89 123.2 31.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.151 . . . . 0.0 110.396 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.857 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 64.0 m -44.75 114.2 1.99 Allowed Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 108.275 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 167.61 26.66 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.477 1.778 . . . . 0.0 111.014 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -40.45 130.53 2.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.334 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 117.59 -44.91 1.34 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.476 1.11 . . . . 0.0 111.008 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 6.8 mptt -116.47 137.28 52.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 0.751 . . . . 0.0 109.302 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 32.1 m-80 -135.71 9.09 3.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 109.276 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 16.1 mt -133.18 160.5 37.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.445 1.091 . . . . 0.0 109.312 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 10.1 m -107.92 137.95 45.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 0.0 108.238 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.561 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -118.83 141.16 48.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 111.04 179.932 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.491 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 2.6 pttp -140.31 109.68 6.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.265 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.628 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 16.0 ttp -99.51 135.13 41.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 110.997 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.52 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 34.2 p90 -148.22 173.41 13.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 110.98 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.461 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.1 mpp? -93.99 129.52 40.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 111.021 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 12.6 p -66.14 72.58 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.307 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.461 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -165.75 -42.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.284 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.85 79.81 24.6 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.261 -179.941 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 56.99 4.4 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.496 1.788 . . . . 0.0 111.006 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 63.8 t-80 -150.7 -49.3 0.12 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.601 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 62.9 t -99.51 116.34 65.0 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.31 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 178.12 7.69 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.53 1.805 . . . . 0.0 110.984 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 95.3 t -118.53 -57.9 3.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.255 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 5.3 mtmp? -134.84 141.98 46.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 109.276 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 4.1 mtt180 -143.87 127.17 16.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 110.282 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.417 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -159.07 -152.66 6.53 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.508 1.13 . . . . 0.0 111.005 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 40.8 m -105.67 164.97 11.5 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 7.5 tt -160.08 158.63 2.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.357 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 9.8 p-10 -96.86 -54.28 3.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.306 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.5 p -116.03 135.64 55.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.142 . . . . 0.0 109.298 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.9 t -81.69 116.35 62.58 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 108.317 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 177.48 8.52 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.487 1.782 . . . . 0.0 110.993 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 60.6 tttm -89.01 155.48 19.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 109.322 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.3 m -90.05 164.13 14.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.105 . . . . 0.0 109.953 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 83.4 p -123.94 -176.9 3.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 110.007 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.8 mt -85.06 -13.76 49.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.278 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 4.0 tt -99.87 -67.64 0.84 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.554 1.158 . . . . 0.0 109.299 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -96.93 159.85 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 109.272 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.52 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 11.1 mtmt -135.3 120.23 18.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 109.325 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.628 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 10.5 m-85 -108.3 94.84 5.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.992 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 44.8 t -93.73 127.14 45.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.107 . . . . 0.0 109.292 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 8.4 m -109.11 162.66 14.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 108.263 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.5 p -154.97 149.96 26.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 108.288 -179.939 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 3.8 p30 -112.89 50.19 0.89 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.15 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -138.07 157.7 45.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 1.102 . . . . 0.0 110.334 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.406 ' O ' ' C ' ' A' ' 58' ' ' LYS . 67.6 m-20 -70.13 144.89 51.91 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 57' ' ' ASP . 35.0 ttmt 40.16 52.25 2.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 20.2 p -100.11 -49.03 4.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.107 . . . . 0.0 108.28 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 26.1 p-10 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.332 179.983 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.0 mp . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 17.2 ttmm -130.06 117.68 20.37 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.539 1.149 . . . . 0.0 109.258 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.639 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 11.5 m -110.18 153.87 24.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 108.279 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.6 mmtp -101.02 159.91 14.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.42 1.075 . . . . 0.0 109.352 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 13.5 mtmm -113.6 -170.06 1.62 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.312 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.82 172.04 9.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.271 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.523 ' HA ' ' C ' ' A' ' 8' ' ' PRO . 10.6 p -42.55 137.71 2.28 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.58 1.175 . . . . 0.0 109.313 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.523 ' C ' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -74.98 161.75 94.21 Favored 'Cis proline' 0 C--N 1.36 1.132 0 C-N-CA 121.046 -2.481 . . . . 0.0 111.023 -0.014 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.0 tt -60.51 94.85 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 109.231 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 51.6 t80 -131.61 143.31 50.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 0.0 110.975 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 99.7 p -98.9 150.01 22.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.424 1.077 . . . . 0.0 110.004 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 23.0 tptm -153.55 130.21 10.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 109.344 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 21.8 m -84.18 136.65 33.88 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.506 1.129 . . . . 0.0 110.424 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.639 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 59.1 m -68.14 113.98 18.27 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 0.0 108.319 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 171.69 17.84 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.547 1.814 . . . . 0.0 111.018 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -46.58 133.11 10.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 109.292 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.53 -43.26 1.73 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.533 1.145 . . . . 0.0 111.016 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 39.5 mttp -114.39 134.02 55.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 0.754 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 25.2 m-80 -136.79 11.89 3.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 0.0 109.251 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 13.2 mt -132.6 157.97 43.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.112 . . . . 0.0 109.335 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 5.3 m -109.74 134.35 52.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.119 . . . . 0.0 108.346 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.558 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -114.09 138.84 49.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.969 -179.963 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 21.5 tttt -140.92 107.2 5.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.541 1.151 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.531 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 15.8 ttp -100.74 143.12 31.28 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.532 1.145 . . . . 0.0 110.981 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.431 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 20.3 p90 -145.27 172.15 13.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.461 1.101 . . . . 0.0 111.036 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.448 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.05 132.32 35.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 110.999 179.979 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.432 ' O ' ' CG1' ' A' ' 27' ' ' VAL . 10.3 p -66.43 73.89 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.306 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.71 -41.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.269 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -120.76 78.91 31.0 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 55.77 4.06 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.498 1.789 . . . . 0.0 111.005 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 14.6 t-80 -149.5 -47.56 0.14 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.421 1.076 . . . . 0.0 109.655 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 49.6 t -100.75 120.61 55.26 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 0.0 109.301 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 178.71 6.91 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.529 1.805 . . . . 0.0 110.963 -179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.408 HG22 ' SD ' ' A' ' 26' ' ' MET . 47.6 t -126.49 -53.59 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.442 1.089 . . . . 0.0 109.258 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.507 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 6.7 mtpm? -125.7 142.84 51.31 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.141 . . . . 0.0 109.337 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.507 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 8.0 mtp180 -150.31 121.65 7.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 110.326 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.401 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -158.94 -163.03 12.48 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.528 1.142 . . . . 0.0 110.975 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 56.5 m -95.46 166.03 12.06 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.315 -0.995 . . . . 0.0 108.315 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.2 tt -164.18 156.52 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.565 1.166 . . . . 0.0 109.313 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 45.9 t0 -102.3 -50.37 3.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.576 1.172 . . . . 0.0 109.313 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.1 p -112.61 125.95 69.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.252 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.5 t -71.66 116.97 53.21 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 108.315 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.0 168.04 25.72 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.52 1.8 . . . . 0.0 110.959 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -78.91 173.55 12.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 25.2 m -107.87 159.16 16.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 110.039 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 83.8 p -123.68 179.91 4.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.033 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.6 mt -85.23 -12.66 52.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.282 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 40.5 tp -96.67 -66.81 0.88 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.56 1.163 . . . . 0.0 109.351 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 33.0 m -104.32 143.44 15.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.161 . . . . 0.0 109.297 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.431 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 10.6 mmtp -112.7 119.55 38.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.428 1.08 . . . . 0.0 109.322 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.531 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.5 m-85 -104.59 111.25 23.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.994 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 54.9 t -112.71 123.16 68.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 109.29 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 1.9 m -108.06 157.12 18.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 108.265 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -147.89 154.81 40.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 108.326 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 30.6 p30 -111.06 44.54 1.28 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.531 1.145 . . . . 0.0 109.286 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.1 p -135.6 155.19 50.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 110.386 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -72.33 150.8 43.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 0.0 109.33 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 44.1 mtmt 42.15 44.72 3.28 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.111 . . . . 0.0 109.323 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 13.9 p -98.79 -47.29 5.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 108.318 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 16.5 p-10 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 179.976 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.5 mm? . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 35.6 ttmt -110.71 106.59 15.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.439 1.087 . . . . 0.0 109.321 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.821 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 23.9 m -108.21 140.59 41.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 108.296 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 55.6 mtpt -101.51 148.67 24.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 109.276 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 7.2 mptt -112.75 -175.14 2.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.285 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 7' ' ' VAL . 10.9 mp -95.68 135.16 37.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.515 ' HA ' ' C ' ' A' ' 8' ' ' PRO . 0.9 OUTLIER -40.5 154.09 0.21 Allowed Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.288 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.515 ' C ' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.03 -1.04 17.65 Favored 'Cis proline' 0 C--N 1.36 1.184 0 C-N-CA 120.965 -2.515 . . . . 0.0 111.017 -0.015 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.1 tt -65.47 120.53 13.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.139 . . . . 0.0 109.337 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -89.48 -146.25 0.17 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 0.0 111.014 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 89.8 p -80.8 149.79 29.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 110.004 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 32.4 ttmt -164.97 145.25 7.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.318 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 40.5 m -82.41 128.23 34.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 110.448 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.821 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 25.4 m -51.27 110.59 1.86 Allowed Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 108.305 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 174.3 13.03 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.474 1.776 . . . . 0.0 110.956 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -42.72 131.61 3.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.28 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.18 -43.24 1.73 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.453 1.096 . . . . 0.0 110.997 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.512 ' CB ' ' HB3' ' A' ' 38' ' ' CYS . 6.5 mptt -116.92 136.41 52.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 0.762 . . . . 0.0 109.288 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 27.8 m-80 -133.95 8.1 3.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.273 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 16.3 mt -139.32 162.31 35.33 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.544 1.153 . . . . 0.0 109.331 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.403 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 4.0 m -109.16 136.17 49.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 1.109 . . . . 0.0 108.32 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.516 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -115.72 139.3 50.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 110.999 -179.973 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -140.1 107.62 5.58 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.48 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 21.3 ttp -99.77 139.73 35.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.11 . . . . 0.0 111.024 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 34.9 p90 -144.65 173.26 11.98 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.121 . . . . 0.0 111.051 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.464 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.0 mpp? -90.34 132.61 35.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.544 1.152 . . . . 0.0 110.978 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 8.9 p -66.39 72.63 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.464 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -166.26 -41.98 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.455 1.097 . . . . 0.0 109.319 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.97 78.76 24.55 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.268 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 58.16 4.82 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.48 1.779 . . . . 0.0 111.001 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 61.2 t60 -152.03 -47.81 0.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.623 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 48.6 t -99.95 121.26 54.7 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -178.44 4.18 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.499 1.789 . . . . 0.0 111.01 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 91.3 t -128.29 -61.0 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.273 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 55.4 mttm -122.84 127.75 49.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.291 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 5.2 mtm180 -133.34 118.49 18.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 110.302 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -152.02 -157.68 8.06 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.512 ' HB3' ' CB ' ' A' ' 18' ' ' LYS . 11.4 m -100.48 162.41 12.95 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.269 -1.011 . . . . 0.0 108.269 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.3 tt -157.76 155.61 4.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 51.3 t0 -98.41 -53.1 3.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.261 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 15.4 m -115.74 132.91 63.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 33.0 t -74.65 114.43 34.11 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 108.34 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 175.79 10.77 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.447 1.762 . . . . 0.0 111.008 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 28.8 tttt -82.86 173.8 11.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.299 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 5.8 m -110.02 161.28 15.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 110.013 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.2 p -128.23 -179.46 5.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 110.034 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.1 mt -84.81 -13.17 51.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.452 1.095 . . . . 0.0 109.277 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.3 tt -97.38 -66.29 0.91 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.467 1.105 . . . . 0.0 109.298 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 25.2 m -106.11 134.9 46.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.276 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 17.5 mmtt -110.15 117.51 33.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 109.323 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.48 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 12.1 m-85 -102.4 113.04 26.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 111.024 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 46.1 t -114.94 123.96 71.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.0 m -103.91 159.74 15.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.123 . . . . 0.0 108.329 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -155.68 152.26 28.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.162 . . . . 0.0 108.33 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 25.2 p30 -113.28 53.85 0.75 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.155 . . . . 0.0 109.327 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -140.13 155.96 46.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 110.409 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 69.6 m-20 -67.76 146.16 54.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 10.1 tttm 40.43 51.05 2.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.442 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 6.8 p -100.49 -48.6 4.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 108.275 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.442 ' N ' ' SG ' ' A' ' 59' ' ' CYS . 19.2 p-10 . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.494 1.121 . . . . 0.0 109.325 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 27.7 mt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 7.5 ttpt -144.07 118.78 9.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.58 1.175 . . . . 0.0 109.318 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.501 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 12.5 m -120.2 155.07 33.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 108.273 -179.926 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 30.7 mtmt -105.38 168.34 9.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.321 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 85.7 mttt -101.77 -118.3 0.18 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.15 . . . . 0.0 109.334 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 4.9 mp -123.97 173.79 8.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.252 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.509 ' CG2' ' HA ' ' A' ' 8' ' ' PRO . 0.8 OUTLIER -50.29 156.62 1.38 Allowed Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 109.298 -179.97 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.509 ' HA ' ' CG2' ' A' ' 7' ' ' VAL . 18.3 Cg_endo -74.97 -54.62 0.14 OUTLIER 'Cis proline' 0 C--N 1.36 1.173 0 C-N-CA 121.002 -2.499 . . . . 0.0 110.989 0.017 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -158.95 108.68 1.96 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 0.0 109.3 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 23.9 t80 -139.01 102.23 4.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 110.976 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 79.9 p -82.18 143.98 31.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 109.979 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.9 tptm -146.69 131.59 18.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 109.266 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 99.0 m -83.79 142.54 30.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 110.416 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.501 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 62.8 m -81.4 114.74 51.83 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 108.285 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 160.36 40.04 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.515 1.797 . . . . 0.0 111.012 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -41.86 130.83 3.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.284 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 117.91 -44.42 1.43 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.509 1.13 . . . . 0.0 110.993 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 75.6 mttt -103.95 135.03 46.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 0.763 . . . . 0.0 109.29 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 94.6 m-20 -140.25 14.12 2.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.304 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 17.3 mt -135.79 157.35 47.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 109.296 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 25.7 m -108.75 127.83 54.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.552 1.158 . . . . 0.0 108.284 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.537 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -108.11 140.59 41.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 111.025 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.8 tttm -140.63 109.61 6.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.324 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.622 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 19.4 ttp -100.53 138.61 37.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 110.974 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.433 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 32.0 p90 -149.62 173.03 14.1 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.556 1.16 . . . . 0.0 111.011 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.41 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -94.24 132.0 39.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.13 . . . . 0.0 111.019 -179.973 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.401 HG13 ' O ' ' A' ' 47' ' ' LEU . 14.3 p -67.15 75.03 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.451 1.095 . . . . 0.0 109.284 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.41 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -169.96 -41.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -120.49 78.52 28.37 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.448 1.093 . . . . 0.0 109.26 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 53.19 3.26 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.507 1.793 . . . . 0.0 111.024 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 49.1 t60 -146.81 -50.36 0.2 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 109.615 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.2 t -99.85 115.76 65.29 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.316 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 178.34 7.4 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.48 1.779 . . . . 0.0 110.988 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 61.7 t -120.24 -47.45 3.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.446 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 56.0 mtpt -137.41 152.51 49.7 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.446 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 30.4 mtm180 -159.44 125.06 4.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.54 1.15 . . . . 0.0 110.301 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -162.37 -161.12 11.7 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.543 1.152 . . . . 0.0 110.976 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 84.6 m -94.35 165.2 12.69 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.295 -1.002 . . . . 0.0 108.295 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 6.0 tt -165.1 153.9 1.96 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 0.0 109.287 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.3 t0 -94.51 -56.06 2.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 109.355 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.1 p -110.47 134.65 52.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.15 . . . . 0.0 109.272 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.1 t -79.31 121.43 82.93 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 108.307 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 174.38 12.89 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.527 1.803 . . . . 0.0 111.023 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 36.0 tttt -84.17 170.98 13.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.439 1.087 . . . . 0.0 109.355 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 31.1 m -109.23 160.87 15.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 109.995 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.9 p -127.19 -176.08 3.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 109.989 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . 0.401 ' O ' HG13 ' A' ' 27' ' ' VAL . 65.4 mt -85.21 -22.48 28.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.264 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 61.1 tp -90.01 -64.26 1.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.318 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 1.2 t -97.39 153.62 3.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.276 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.433 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 24.2 mmtp -129.59 114.41 16.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.622 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 10.7 m-85 -103.22 114.17 28.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 111.017 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 42.2 t -115.28 123.83 71.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 0.0 109.332 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.4 m -110.4 159.84 17.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 108.28 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -150.37 144.74 25.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.523 1.139 . . . . 0.0 108.308 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 29.6 p-10 -101.59 46.66 0.93 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -137.54 151.56 48.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.1 . . . . 0.0 110.387 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -71.09 151.08 44.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.304 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 14.6 tttt 40.11 46.98 1.94 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.294 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 17.7 p -99.95 -47.38 5.04 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.087 . . . . 0.0 108.298 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 22.2 p-10 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 0.0 109.315 -179.984 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.1 mm? . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.4 mptt -105.36 125.08 50.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.261 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.805 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 74.2 m -101.58 140.56 35.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 108.333 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 32.8 mtpt -108.93 165.83 11.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.26 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 44.7 mttp -121.56 -171.2 2.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.12 . . . . 0.0 109.307 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.402 ' O ' ' C ' ' A' ' 7' ' ' VAL . 4.2 mp -90.42 175.01 7.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.266 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.523 ' CG2' ' HA ' ' A' ' 8' ' ' PRO . 0.8 OUTLIER -39.57 156.87 0.14 Allowed Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.107 . . . . 0.0 109.311 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.523 ' HA ' ' CG2' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.03 -48.46 0.27 Allowed 'Cis proline' 0 C--N 1.36 1.149 0 C-N-CA 120.957 -2.518 . . . . 0.0 111.02 0.01 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.3 tt -173.37 91.91 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.286 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 8.3 t80 -131.09 114.31 14.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 111.033 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 94.8 p -118.44 144.34 46.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 110.012 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.2 tppt? -149.62 138.59 21.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 109.297 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.1 m -82.6 135.02 35.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 110.408 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.805 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 21.2 m -60.0 111.21 3.59 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 108.317 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 168.96 23.68 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.488 1.783 . . . . 0.0 111.027 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -46.58 129.75 11.09 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 109.263 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.56 -43.66 1.61 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.462 1.101 . . . . 0.0 110.982 179.938 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 4.9 mptt -108.16 139.99 42.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 0.76 . . . . 0.0 109.243 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.5 m-80 -143.88 17.55 1.79 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 27.9 mt -136.13 158.82 43.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 0.0 109.233 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.496 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 92.0 m -113.25 123.79 51.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 108.244 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.572 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -100.36 140.9 33.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 110.985 179.957 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.0 tttm -139.11 115.41 10.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.433 ' CG ' ' CG2' ' A' ' 49' ' ' VAL . 5.3 tmm? -102.44 131.03 49.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.498 1.124 . . . . 0.0 111.036 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.461 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 32.2 p90 -148.32 172.65 14.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 111.045 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.441 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.1 mpp? -90.01 130.04 36.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 111.028 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.418 ' O ' ' CG1' ' A' ' 27' ' ' VAL . 11.3 p -66.5 74.26 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.557 1.161 . . . . 0.0 109.317 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -169.91 -41.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.265 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.29 79.55 36.0 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 109.286 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 55.9 4.09 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.501 1.79 . . . . 0.0 111.059 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 14.1 t-80 -148.99 -46.27 0.14 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.625 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 65.2 t -103.81 106.31 52.06 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.293 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . 0.445 ' HG2' ' NE ' ' A' ' 36' ' ' ARG . 18.3 Cg_endo -75.01 -178.32 4.09 Favored 'Trans proline' 0 C--N 1.361 1.204 0 O-C-N 124.491 1.785 . . . . 0.0 110.99 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 47.4 t -122.37 -52.63 2.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.535 1.147 . . . . 0.0 109.317 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.487 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 77.3 mttt -126.02 156.42 39.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.487 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 9.3 mtm180 -161.25 129.11 4.25 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.475 1.109 . . . . 0.0 110.294 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.422 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -164.93 -165.44 22.23 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.437 1.086 . . . . 0.0 110.985 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.607 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 6.2 m -93.89 165.35 12.71 Favored 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 108.346 -0.983 . . . . 0.0 108.346 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.6 tt -166.63 158.24 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 11.1 p-10 -103.7 -54.82 2.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 17.7 m -109.06 124.87 66.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.343 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 32.9 t -71.28 122.42 87.0 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 108.329 -179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 174.07 13.42 Favored 'Trans proline' 0 C--N 1.359 1.132 0 O-C-N 124.568 1.825 . . . . 0.0 110.995 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 57.1 tttt -81.48 166.36 20.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 109.314 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 5.2 m -109.89 167.21 10.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.464 1.102 . . . . 0.0 110.03 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 60.5 p -128.9 -177.29 4.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.097 . . . . 0.0 110.0 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 65.0 mt -83.88 -9.28 58.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.105 . . . . 0.0 109.279 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 54.8 tp -105.6 -68.77 0.85 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 109.274 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.433 ' CG2' ' CG ' ' A' ' 24' ' ' MET . 7.8 p -90.0 147.82 4.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.278 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.461 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 43.7 tttp -126.63 116.39 20.93 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.323 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 12.1 m-85 -103.56 97.0 7.11 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 110.98 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 25.0 t -97.09 127.17 49.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 5.5 m -113.58 151.21 31.95 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 108.268 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -144.54 150.02 36.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 108.323 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.8 p-10 -106.4 49.46 0.8 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.308 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -135.14 152.33 51.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.572 1.17 . . . . 0.0 110.39 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 44.4 m-20 -69.77 142.28 53.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 53.0 mtpt 44.51 50.52 8.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.322 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.406 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 13.7 p -99.26 -47.63 5.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 108.246 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.496 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 30.0 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.302 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.1 mp . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 19.4 ptmt -110.64 126.67 54.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.319 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.813 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 60.8 m -116.88 145.46 43.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.11 . . . . 0.0 108.304 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 42.8 mtmt -97.95 146.06 25.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 109.32 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 51.3 mttp -106.62 -175.43 2.79 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 109.28 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -97.78 140.54 32.01 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.453 1.095 . . . . 0.0 109.282 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.511 ' CG2' ' HA ' ' A' ' 8' ' ' PRO . 0.8 OUTLIER -47.9 156.39 0.72 Allowed Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 109.285 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.511 ' HA ' ' CG2' ' A' ' 7' ' ' VAL . 18.4 Cg_endo -75.0 -2.03 18.35 Favored 'Cis proline' 0 C--N 1.359 1.125 0 C-N-CA 121.051 -2.479 . . . . 0.0 110.985 0.015 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -60.2 138.78 57.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 109.333 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -97.15 -147.62 0.31 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 110.977 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 82.2 p -87.96 148.24 24.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 110.018 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 47.3 tttp -153.47 145.72 23.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.29 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 33.3 m -81.51 124.28 29.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 110.396 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.813 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 23.6 m -48.24 118.17 6.39 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 108.35 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 160.97 39.48 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.535 1.808 . . . . 0.0 110.988 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -40.03 131.53 1.97 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.454 1.096 . . . . 0.0 109.302 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 117.33 -44.26 1.48 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.485 1.116 . . . . 0.0 111.007 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 6.7 mptt -111.7 139.82 46.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 0.774 . . . . 0.0 109.27 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 88.6 m-20 -140.16 14.2 2.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.558 1.161 . . . . 0.0 109.291 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 14.1 mt -136.5 158.72 43.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 109.281 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.481 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 8.9 m -110.1 126.11 53.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 108.273 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.549 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -106.75 141.51 37.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 111.039 179.957 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 20.3 tttt -140.9 110.22 6.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.309 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.481 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 13.7 tmm? -99.92 135.18 41.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 110.995 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 44.8 p90 -140.02 173.57 11.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 111.001 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.405 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -91.68 133.65 35.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 111.007 -179.973 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 68.9 t -67.95 74.98 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.143 . . . . 0.0 109.309 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.405 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -171.66 -40.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.442 1.089 . . . . 0.0 109.327 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.15 78.11 33.43 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.333 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 55.72 4.06 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.519 1.799 . . . . 0.0 111.021 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 14.5 t-80 -149.08 -47.92 0.14 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.443 1.089 . . . . 0.0 109.621 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 62.1 t -100.14 118.37 61.56 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 0.0 109.301 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -179.66 5.2 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.495 1.787 . . . . 0.0 111.029 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 38.2 t -126.61 -60.78 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 7.0 mtpm? -120.92 140.01 52.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 24.1 mtp180 -143.92 124.39 13.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 110.254 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -158.32 -163.17 12.49 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.494 1.121 . . . . 0.0 110.99 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 48.9 m -97.47 165.19 12.12 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.307 -0.997 . . . . 0.0 108.307 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.7 tt -163.42 155.17 2.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 48.1 t0 -99.95 -55.0 2.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.262 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.6 p -109.64 124.97 66.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.294 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 44.2 t -72.04 115.37 37.78 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 108.295 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 173.73 14.0 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.46 1.769 . . . . 0.0 110.989 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 13.3 ttpp -81.04 172.47 13.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.348 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.2 m -109.96 162.68 14.29 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.027 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.4 p -125.49 -177.12 3.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 110.022 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.3 mt -85.1 -17.54 37.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 1.097 . . . . 0.0 109.315 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -91.65 -67.47 0.85 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.441 1.088 . . . . 0.0 109.269 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 19.4 m -105.59 150.53 8.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 109.285 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 26.3 mtpt -124.65 119.6 29.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.551 1.157 . . . . 0.0 109.337 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.481 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 12.0 m-85 -102.41 93.03 4.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 110.986 -179.93 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 18.5 t -92.06 123.56 44.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.3 m -105.93 156.56 18.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 108.276 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.4 p -146.57 145.96 30.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 0.0 108.344 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.1 p-10 -103.89 44.24 1.03 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.098 . . . . 0.0 109.348 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -132.75 151.25 52.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 110.414 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.478 ' O ' ' HG2' ' A' ' 58' ' ' LYS . 74.1 m-20 -68.97 149.41 48.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.259 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.478 ' HG2' ' O ' ' A' ' 57' ' ' ASP . 0.0 OUTLIER 38.27 48.89 1.22 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.502 1.126 . . . . 0.0 109.323 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 19.7 p -100.19 -44.57 5.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 0.0 108.283 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.481 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 14.7 p-10 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.27 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.4 mp . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.7 ttpm? -112.5 125.71 54.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.307 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.923 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 8.9 m -119.34 147.57 44.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 108.282 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 23.4 mttp -99.84 154.09 18.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.336 179.941 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 7.0 mmtp -115.1 -178.41 3.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -89.76 143.92 26.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.508 ' HA ' ' C ' ' A' ' 8' ' ' PRO . 0.8 OUTLIER -51.88 154.91 3.35 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.323 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.508 ' C ' ' HA ' ' A' ' 7' ' ' VAL . 18.5 Cg_endo -75.0 -0.14 16.94 Favored 'Cis proline' 0 C--N 1.359 1.122 0 C-N-CA 121.025 -2.49 . . . . 0.0 111.0 0.011 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.2 tt -62.03 124.43 20.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.273 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -89.96 -149.63 0.21 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.955 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 22.9 p -81.43 145.34 30.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.532 1.145 . . . . 0.0 109.949 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 55.2 tptt -152.35 142.13 21.97 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 32.4 m -80.83 124.76 29.35 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 110.388 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.923 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 53.0 m -49.97 117.87 8.08 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.133 . . . . 0.0 108.335 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 164.76 32.72 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.523 1.802 . . . . 0.0 110.974 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -41.82 130.92 3.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.244 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.35 -44.29 1.49 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.54 1.15 . . . . 0.0 110.984 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.413 ' CB ' ' HB3' ' A' ' 38' ' ' CYS . 41.0 mmtt -103.86 132.23 50.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.48 0.753 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 26.9 m-80 -134.03 9.85 3.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 17.0 mt -137.88 159.38 42.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 11.6 m -112.53 129.46 56.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 108.262 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.451 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.9 OUTLIER -110.82 140.56 45.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 111.028 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 9.7 ptmt -140.8 109.79 6.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.461 1.101 . . . . 0.0 109.294 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.483 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 28.5 ttp -101.61 139.79 36.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.955 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.642 ' CE2' ' HB3' ' A' ' 50' ' ' LYS . 12.1 p90 -139.14 165.03 28.24 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 0.0 110.994 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.449 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -89.87 132.21 35.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 0.0 110.979 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 69.8 t -66.11 73.75 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.282 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.07 -41.81 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.544 1.153 . . . . 0.0 109.304 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.57 79.42 21.99 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 0.0 109.306 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 58.45 4.88 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.538 1.81 . . . . 0.0 111.012 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 12.8 t-80 -154.06 -47.83 0.09 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.103 . . . . 0.0 109.636 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 38.9 t -104.39 127.45 29.03 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.286 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -177.19 3.3 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.488 1.783 . . . . 0.0 110.956 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.417 HG23 ' SD ' ' A' ' 26' ' ' MET . 96.3 t -127.56 -48.82 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.427 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 26.1 mtpt -133.45 136.79 45.39 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.525 1.141 . . . . 0.0 109.307 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.427 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 6.1 mtp180 -142.45 118.88 10.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 110.262 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -155.27 -164.8 13.44 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.519 1.137 . . . . 0.0 110.968 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.413 ' HB3' ' CB ' ' A' ' 18' ' ' LYS . 68.8 m -95.19 168.59 10.65 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.315 -0.995 . . . . 0.0 108.315 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.4 tt -166.47 159.52 0.96 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.441 1.088 . . . . 0.0 109.295 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.7 t0 -106.33 -51.54 2.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.5 m -110.11 125.7 67.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 40.7 t -74.36 116.27 51.36 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 108.323 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 173.8 13.9 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.491 1.785 . . . . 0.0 111.016 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 75.0 tttt -85.76 161.0 19.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.164 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 29.1 m -92.53 160.46 15.04 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.126 . . . . 0.0 109.993 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.4 p -123.12 179.35 4.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 110.025 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 66.1 mt -85.74 -11.83 52.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.6 tt -96.12 -63.26 1.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.58 1.175 . . . . 0.0 109.337 179.93 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 21.3 m -105.68 166.62 3.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 109.357 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.642 ' HB3' ' CE2' ' A' ' 25' ' ' PHE . 7.6 tptt -132.39 116.83 17.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.483 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.0 m-85 -103.42 103.78 13.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.537 1.148 . . . . 0.0 110.992 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 82.9 t -106.66 124.28 62.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.552 1.158 . . . . 0.0 109.296 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 7.1 m -104.89 161.77 13.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 0.0 108.311 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.5 p -154.31 148.88 26.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 108.305 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 4.6 p30 -109.11 51.45 0.74 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.561 1.163 . . . . 0.0 109.284 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -141.59 151.07 42.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 110.433 179.943 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 -67.98 149.67 49.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 37.4 ttpt 40.2 48.51 2.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 15.6 p -100.42 -48.05 4.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 108.326 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 15.2 p-10 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.275 -179.986 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' HOH . . . . . 0.408 ' O ' ' O ' ' A' ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -134.63 129.06 34.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.084 . . . . 0.0 109.32 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.7 m -138.24 162.12 35.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 108.281 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 7.3 mtmp? -100.34 167.11 10.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 14.4 mtpp -105.98 -101.17 0.34 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 4.0 mp -130.81 175.35 9.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.515 ' CG2' ' HA ' ' A' ' 8' ' ' PRO . 0.8 OUTLIER -59.14 156.86 25.02 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.515 ' HA ' ' CG2' ' A' ' 7' ' ' VAL . 18.4 Cg_endo -75.02 -58.45 0.14 OUTLIER 'Cis proline' 0 C--N 1.361 1.186 0 C-N-CA 121.011 -2.496 . . . . 0.0 111.017 0.016 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -149.21 104.95 3.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 30.5 t80 -131.71 91.58 3.01 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.516 1.135 . . . . 0.0 110.983 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 92.2 p -91.1 139.96 30.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.996 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.0 ptmt -152.43 154.29 35.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 26.3 m -90.92 132.19 36.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 110.453 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 58.6 m -58.07 119.19 32.6 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 108.314 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.408 ' O ' ' C ' ' A' ' 16' ' ' ALA . 18.3 Cg_endo -75.01 158.78 41.96 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.534 1.807 . . . . 0.0 110.972 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.408 ' C ' ' O ' ' A' ' 15' ' ' PRO . . . -39.78 130.27 1.96 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.59 -43.84 1.58 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.5 1.125 . . . . 0.0 110.995 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.412 ' HB3' ' N ' ' A' ' 39' ' ' ILE . 6.8 mptt -110.11 135.21 51.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 0.747 . . . . 0.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 33.8 m-80 -138.18 12.75 2.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 35.6 mt -132.7 159.54 39.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 3.8 m -107.93 120.83 43.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 108.308 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.545 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -104.47 140.98 37.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.967 -179.957 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -140.05 109.67 6.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.546 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 7.1 tmm? -99.94 138.22 37.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 111.019 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.555 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 10.7 p90 -150.03 168.75 22.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 111.038 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.423 ' SD ' ' CG2' ' A' ' 34' ' ' VAL . 2.0 mpp? -91.84 126.41 36.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 111.004 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.491 ' CG2' ' HB2' ' A' ' 50' ' ' LYS . 96.4 t -69.01 78.08 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 109.271 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -176.04 -38.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.331 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.73 79.58 23.39 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 58.71 4.97 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.482 1.78 . . . . 0.0 111.036 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 15.0 t-80 -152.67 -47.29 0.1 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.125 . . . . 0.0 109.632 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 61.2 t -100.11 118.14 62.0 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 176.23 10.18 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.487 1.783 . . . . 0.0 110.995 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.423 ' CG2' ' SD ' ' A' ' 26' ' ' MET . 74.3 t -115.59 -61.9 2.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 24.8 mtpp -141.22 147.8 38.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 109.265 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 60.0 mtt180 -147.12 127.51 14.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 110.328 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.42 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -163.46 -158.47 9.91 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.47 1.106 . . . . 0.0 111.004 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 69.7 m -99.42 163.97 12.3 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.274 -1.01 . . . . 0.0 108.274 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.412 ' N ' ' HB3' ' A' ' 18' ' ' LYS . 5.4 tt -159.15 160.15 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 38.2 t0 -96.32 -57.14 2.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.2 p -115.55 137.59 48.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 20.8 t -79.28 118.0 70.07 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 108.296 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 168.92 23.74 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.453 1.765 . . . . 0.0 110.948 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 10.1 tptm -78.75 149.95 32.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 109.297 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 14.2 m -89.39 162.22 15.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.012 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 91.0 p -124.73 -177.49 3.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.999 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.6 mt -84.52 -20.77 31.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 2.1 tt -91.05 -65.46 1.01 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.33 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.416 ' CG1' ' CG ' ' A' ' 24' ' ' MET . 16.6 t -95.72 161.12 2.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.555 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 61.7 tttt -135.7 115.51 13.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.254 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.546 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 49.0 m-85 -106.93 94.81 5.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 0.0 110.986 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 40.4 t -97.39 126.16 50.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.8 m -111.61 160.74 16.93 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.473 1.108 . . . . 0.0 108.314 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -149.68 147.25 27.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 108.278 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 36.1 p-10 -104.44 47.87 0.86 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.464 1.103 . . . . 0.0 109.277 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -138.94 153.65 48.25 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.385 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.427 ' O ' ' C ' ' A' ' 58' ' ' LYS . 80.5 m-20 -71.56 153.29 42.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.491 1.12 . . . . 0.0 109.309 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.427 ' C ' ' O ' ' A' ' 57' ' ' ASP . 58.2 pttt 37.84 47.22 0.84 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 16.1 p -100.35 -48.78 4.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 108.311 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 15.9 p-10 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.316 179.981 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . 0.42 ' CD1' ' O ' ' A' ' 14' ' ' CYS . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.2 tppt? -102.76 102.89 13.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.304 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.813 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 73.9 m -108.44 137.07 47.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 108.293 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 35.3 mtmt -97.5 150.11 21.43 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.427 1.079 . . . . 0.0 109.297 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -112.11 -176.74 3.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.285 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -94.37 134.77 36.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.276 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.506 ' HA ' ' C ' ' A' ' 8' ' ' PRO . 1.0 OUTLIER -41.49 153.08 0.26 Allowed Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 109.33 179.921 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.506 ' C ' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.02 -0.64 17.35 Favored 'Cis proline' 0 C--N 1.36 1.161 0 C-N-CA 120.991 -2.504 . . . . 0.0 111.004 0.015 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -63.49 119.37 9.64 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 0.0 109.296 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.8 t80 -89.37 -145.6 0.16 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 110.99 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 95.6 p -74.79 149.54 39.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 110.004 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 28.3 tptp -161.88 141.74 10.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 109.342 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.7 m -84.57 120.1 25.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 110.372 -179.911 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.813 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 50.1 m -46.2 121.17 5.94 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 108.279 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 178.38 7.34 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.486 1.782 . . . . 0.0 111.031 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -53.47 130.7 36.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 109.293 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.75 -43.86 1.59 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.513 1.133 . . . . 0.0 110.998 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.54 133.36 54.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 0.79 . . . . 0.0 109.309 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 88.5 m-20 -134.97 9.7 3.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.1 . . . . 0.0 109.291 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 14.2 mt -134.29 159.65 40.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.109 . . . . 0.0 109.263 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.452 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 8.6 m -105.73 137.49 43.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 108.355 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.596 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -117.44 140.27 49.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 111.004 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.597 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 0.0 OUTLIER -137.7 115.52 11.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 109.311 179.969 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.476 ' CG ' ' CG2' ' A' ' 49' ' ' VAL . 3.5 tmm? -101.55 130.76 47.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.558 1.161 . . . . 0.0 111.02 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.597 ' CZ ' ' HB2' ' A' ' 23' ' ' LYS . 10.3 m-85 -131.28 172.24 12.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 111.0 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.43 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -109.84 127.71 54.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.112 . . . . 0.0 111.014 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 71.5 t -65.63 76.16 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.43 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -173.58 -39.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.336 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -125.66 75.55 70.13 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 59.38 5.13 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.499 1.789 . . . . 0.0 111.007 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 70.7 t60 -152.5 -45.86 0.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.636 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 61.8 t -99.81 126.96 35.17 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.257 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 162.09 37.75 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.517 1.798 . . . . 0.0 111.025 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.43 HG22 ' SD ' ' A' ' 26' ' ' MET . 61.9 t -107.34 -58.65 3.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.276 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.523 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 61.8 mttp -137.79 160.33 39.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.277 -179.952 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.523 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 14.6 mtm180 -161.83 126.93 3.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.338 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.447 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -160.39 -155.27 7.69 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.506 1.129 . . . . 0.0 111.011 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 52.4 m -102.26 163.22 12.36 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.288 -1.004 . . . . 0.0 108.288 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 6.5 tt -159.2 157.98 2.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 109.339 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 48.4 t0 -100.38 -55.16 2.68 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.52 1.138 . . . . 0.0 109.336 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 73.2 t -112.43 128.85 68.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.7 t -78.78 116.6 60.97 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 108.293 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -178.1 3.93 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.475 1.776 . . . . 0.0 111.006 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 25.1 tttt -88.59 175.44 7.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.361 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 17.4 m -109.97 168.07 9.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 110.011 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 100.0 p -137.22 -179.69 5.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 109.99 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -85.36 -7.56 58.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 58.2 tp -100.65 -67.15 0.87 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.476 ' CG2' ' CG ' ' A' ' 24' ' ' MET . 14.2 p -107.38 138.45 33.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.12 . . . . 0.0 109.3 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 36.2 ttmt -109.03 117.13 33.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.108 . . . . 0.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.404 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 10.5 m-85 -106.81 106.14 16.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 0.0 110.986 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 40.2 t -110.22 137.51 42.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.0 m -120.48 160.43 23.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 108.316 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -146.87 162.9 37.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 108.25 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 7.1 p30 -123.97 39.26 4.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.14 . . . . 0.0 109.268 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.2 p -130.82 152.18 50.44 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 110.424 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 58' ' ' LYS . 64.3 m-20 -64.71 147.87 52.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 57' ' ' ASP . 0.3 OUTLIER 40.13 53.04 2.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.292 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 21.5 p -100.25 -49.39 4.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 108.305 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.452 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 25.1 p-10 . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 109.269 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 15.8 mt . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 61.4 tttt -115.73 104.85 12.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 1.141 . . . . 0.0 109.273 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.6 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 4.5 m -110.23 151.38 27.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 108.291 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 40.0 mtpt -97.01 156.11 16.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.574 1.171 . . . . 0.0 109.264 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.39 -168.0 1.3 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.311 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 9.3 mp -89.56 174.33 7.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.508 ' HA ' ' C ' ' A' ' 8' ' ' PRO . 11.8 p -40.63 136.89 1.44 Allowed Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.271 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.508 ' C ' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.09 154.0 99.34 Favored 'Cis proline' 0 C--N 1.36 1.176 0 C-N-CA 120.982 -2.507 . . . . 0.0 110.984 0.058 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.3 tt -59.32 102.18 0.13 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.256 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.7 t80 -149.36 146.3 27.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.147 . . . . 0.0 110.981 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 86.1 p -104.78 147.33 27.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 110.022 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 54.3 tptt -151.77 151.43 31.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 109.352 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 99.8 m -87.78 120.95 29.62 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.473 1.108 . . . . 0.0 110.394 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.6 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 66.9 m -46.69 116.76 4.02 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 108.312 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 167.62 26.61 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.491 1.785 . . . . 0.0 110.975 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -40.59 133.3 2.0 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 109.295 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.67 -43.39 1.68 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.53 1.144 . . . . 0.0 110.992 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.462 ' CB ' ' HB3' ' A' ' 38' ' ' CYS . 0.2 OUTLIER -118.75 132.59 56.15 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 0.783 . . . . 0.0 109.317 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 3.2 m120 -130.95 7.51 4.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.341 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.0 mt -131.71 160.0 36.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.145 . . . . 0.0 109.251 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 3.6 m -108.1 129.41 55.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 108.292 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.614 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -110.2 139.5 45.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 110.994 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 11.0 tmtt? -140.19 111.95 7.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.541 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 6.3 tmm? -100.04 139.71 35.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.975 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.655 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 28.2 p90 -149.78 160.19 43.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.434 ' SD ' ' CG2' ' A' ' 34' ' ' VAL . 0.1 OUTLIER -89.73 124.81 34.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 111.002 179.951 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 98.4 t -67.94 77.17 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -172.42 -39.42 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.313 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.16 80.01 19.31 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 59.59 5.19 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.477 1.777 . . . . 0.0 110.998 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 13.7 t-80 -153.86 -47.32 0.09 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 109.637 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 47.5 t -102.14 124.62 39.26 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -176.5 2.9 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.476 1.777 . . . . 0.0 110.992 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.434 ' CG2' ' SD ' ' A' ' 26' ' ' MET . 91.6 t -123.36 -56.9 2.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 94.2 mttt -143.85 158.97 43.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 109.279 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -158.25 122.02 4.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 110.336 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.483 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -158.94 -160.12 10.14 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.472 1.108 . . . . 0.0 111.0 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.462 ' HB3' ' CB ' ' A' ' 18' ' ' LYS . 66.6 m -100.04 160.93 13.94 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.324 -0.991 . . . . 0.0 108.324 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 5.1 tt -155.62 159.39 2.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 109.344 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 48.3 t0 -99.52 -52.97 3.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.339 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.2 p -115.55 137.52 48.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 109.307 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 38.4 t -81.64 116.84 65.52 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 108.263 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 176.69 9.59 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.52 1.8 . . . . 0.0 110.992 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 14.6 tptp -87.18 154.86 20.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.7 m -93.69 160.36 14.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 110.021 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 97.2 p -121.37 -176.06 3.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.125 . . . . 0.0 109.999 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.8 mp -84.98 -22.29 29.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.304 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 64.5 tp -90.58 -65.32 1.03 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.435 ' CG1' ' CG ' ' A' ' 24' ' ' MET . 16.6 t -98.0 158.99 3.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.655 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 6.3 ttmt -136.62 117.21 13.87 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.562 1.164 . . . . 0.0 109.313 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.541 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 57.9 m-85 -104.99 98.18 7.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.994 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 36.8 t -94.88 126.08 47.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.334 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.6 m -107.58 161.7 14.61 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.508 1.13 . . . . 0.0 108.291 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -157.8 151.4 23.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 108.28 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 31.1 p30 -112.09 41.5 1.95 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.53 1.143 . . . . 0.0 109.315 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -129.61 156.15 44.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 110.413 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 58' ' ' LYS . 66.7 m-20 -70.38 150.05 46.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 57' ' ' ASP . 77.9 tttt 40.13 46.67 1.9 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.4 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 14.8 p -100.02 -48.57 4.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.168 . . . . 0.0 108.268 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.4 ' N ' ' SG ' ' A' ' 59' ' ' CYS . 8.8 p-10 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . 0.479 ' N ' ' CD2' ' A' ' 1' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -142.1 117.16 10.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.505 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 7.9 m -120.94 156.41 32.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 108.313 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 54.4 mtmt -106.42 164.83 11.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.282 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.659 ' O ' ' NH2' ' A' ' 36' ' ' ARG . 23.4 mttm -114.36 -171.59 1.95 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -89.63 174.72 7.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.518 ' HA ' ' C ' ' A' ' 8' ' ' PRO . 14.1 p -45.16 137.2 4.9 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.278 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.518 ' C ' ' HA ' ' A' ' 7' ' ' VAL . 18.3 Cg_endo -74.98 158.25 99.11 Favored 'Cis proline' 0 C--N 1.36 1.153 0 C-N-CA 121.016 -2.493 . . . . 0.0 110.98 -0.048 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.09 98.78 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 109.259 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 56.3 t80 -136.35 134.25 37.68 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 111.006 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 61.2 p -83.15 145.26 29.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.008 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 42.7 tptt -137.81 123.81 20.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.26 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 49.5 m -81.68 139.06 35.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.135 . . . . 0.0 110.356 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.505 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 53.8 m -79.65 115.2 51.87 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 108.317 179.933 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 164.88 32.43 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.476 1.777 . . . . 0.0 111.01 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -47.68 130.97 14.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 109.284 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.27 -43.85 1.6 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.519 1.137 . . . . 0.0 110.99 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.0 mttt -105.72 129.01 54.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.556 0.797 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 16.0 m120 -135.81 10.99 3.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.294 -179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 11.6 mt -126.96 156.3 41.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 109.246 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.401 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 19.0 m -108.37 133.45 52.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 108.324 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.537 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -114.02 141.19 47.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.108 . . . . 0.0 110.972 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.3 ptpt -140.69 109.87 6.19 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.491 ' HB2' ' CE2' ' A' ' 51' ' ' TYR . 2.6 ttp -100.08 138.84 36.59 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 110.961 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.531 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 33.1 p90 -149.68 174.86 12.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.426 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.99 129.14 37.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 110.998 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 84.1 t -66.63 75.35 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.284 -179.952 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.426 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -170.58 -41.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.262 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.86 79.55 24.45 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.088 . . . . 0.0 109.262 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 58.41 4.85 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.472 1.775 . . . . 0.0 111.034 179.923 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 15.0 t-80 -152.33 -47.19 0.1 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.564 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.3 t -100.23 114.75 65.82 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.321 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -178.44 4.16 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.48 1.779 . . . . 0.0 110.988 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 51.3 t -127.4 -54.5 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.341 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 15.7 mtmm -130.52 146.9 52.14 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.659 ' NH2' ' O ' ' A' ' 5' ' ' LYS . 4.1 mtm180 -152.18 127.94 10.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.262 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -163.63 -162.04 13.85 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.484 1.115 . . . . 0.0 111.03 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 86.8 m -94.7 167.62 11.34 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.254 -1.017 . . . . 0.0 108.254 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 5.5 tt -165.25 158.26 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 109.281 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 5.9 p-10 -104.26 -51.31 3.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.3 p -112.18 126.46 69.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 109.287 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.6 t -75.7 116.17 52.73 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 108.303 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 163.36 35.47 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.52 1.8 . . . . 0.0 111.018 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 54.4 tttt -73.68 167.2 21.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.342 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 5.1 m -106.81 164.66 11.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.455 1.097 . . . . 0.0 109.966 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 3.2 p -127.69 -178.44 4.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 109.992 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.8 mp -83.85 -19.7 34.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.273 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 3.8 tt -90.44 -65.89 0.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.151 . . . . 0.0 109.348 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 9.4 p -99.05 163.22 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.297 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.531 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 21.2 mttt -137.76 123.96 20.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.254 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.491 ' CE2' ' HB2' ' A' ' 24' ' ' MET . 12.5 m-85 -113.32 96.63 6.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 111.014 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 53.2 t -95.21 126.97 47.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 2.9 m -112.4 160.94 17.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 108.353 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -150.36 150.62 31.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 108.305 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 11.2 p-10 -106.99 43.12 1.19 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 109.293 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -133.39 150.91 51.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 110.453 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -72.02 148.95 45.37 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 51.5 mtmt 42.39 46.17 3.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 20.0 p -98.95 -47.05 5.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 108.329 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.401 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 22.9 p-10 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.307 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 33.4 mtmm -112.46 105.21 13.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.802 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 86.6 m -103.7 139.03 39.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 108.34 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.75 152.49 20.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.309 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 36.9 mttp -106.24 -169.7 1.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 109.304 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -89.21 165.1 14.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 0.0 109.282 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.512 ' HA ' ' C ' ' A' ' 8' ' ' PRO . 9.2 p -40.84 137.79 1.39 Allowed Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.447 1.092 . . . . 0.0 109.263 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.512 ' C ' ' HA ' ' A' ' 7' ' ' VAL . 18.3 Cg_endo -74.96 176.57 42.84 Favored 'Cis proline' 0 C--N 1.361 1.186 0 C-N-CA 121.038 -2.484 . . . . 0.0 111.021 -0.035 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.4 tt -67.0 90.62 0.19 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.273 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 14.9 t80 -120.07 116.4 25.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 110.955 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 11.3 p -86.6 141.83 28.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 110.023 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 61.4 tttt -143.6 129.36 19.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.125 . . . . 0.0 109.353 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.1 m -82.37 127.01 32.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 110.429 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.802 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 63.3 m -57.92 119.77 36.9 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 0.0 108.329 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 161.26 39.04 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.518 1.799 . . . . 0.0 111.001 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -42.14 130.62 3.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.277 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.55 -44.12 1.52 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.517 1.136 . . . . 0.0 110.991 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 15.9 mtmm -109.84 139.51 44.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 0.753 . . . . 0.0 109.322 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.2 m-80 -144.12 17.09 1.74 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.112 . . . . 0.0 109.294 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 35.0 mt -133.05 156.05 48.08 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.503 1.127 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.404 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 61.3 m -108.46 129.68 55.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.133 . . . . 0.0 108.291 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.515 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -110.72 142.04 43.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.971 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -141.21 105.94 4.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.503 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 11.7 tmm? -99.84 139.08 36.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.547 1.154 . . . . 0.0 110.997 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.512 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 4.2 p90 -143.71 165.55 27.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 110.995 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.45 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -89.97 138.31 31.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 110.979 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.402 ' O ' ' CG1' ' A' ' 27' ' ' VAL . 11.4 p -67.1 72.6 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -171.17 -42.56 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.56 1.162 . . . . 0.0 109.26 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -122.73 79.36 48.62 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.31 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -0.42 9.95 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.501 1.79 . . . . 0.0 111.017 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 12.7 t-80 -84.43 -53.22 5.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.593 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.422 ' HA ' ' HD3' ' A' ' 33' ' ' PRO . 30.5 t -100.39 132.13 22.94 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.501 1.126 . . . . 0.0 109.341 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . 0.422 ' HD3' ' HA ' ' A' ' 32' ' ' VAL . 18.4 Cg_endo -74.95 -171.88 1.1 Allowed 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.546 1.814 . . . . 0.0 110.978 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 72.1 t -129.42 -65.45 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 6.0 mtpm? -129.17 124.75 35.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 44.3 mtm180 -129.79 133.21 46.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 110.274 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.424 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -166.26 -159.86 12.7 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.477 1.111 . . . . 0.0 110.952 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.411 ' SG ' ' HB2' ' A' ' 3' ' ' CYS . 51.3 m -95.88 166.6 11.71 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.287 -1.005 . . . . 0.0 108.287 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 5.8 tt -166.36 156.5 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.321 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.4 t0 -101.81 -55.61 2.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.575 1.172 . . . . 0.0 109.335 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 62.0 t -109.02 124.78 65.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 37.2 t -74.86 117.92 66.36 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.098 . . . . 0.0 108.312 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 171.0 19.17 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.484 1.781 . . . . 0.0 111.006 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 78.8 tttt -81.64 157.72 24.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 11.5 m -93.74 162.12 14.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.985 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 67.6 p -130.16 -177.29 4.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.982 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.9 mt -85.02 -13.12 51.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 25.5 tp -93.0 -68.3 0.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.087 . . . . 0.0 109.293 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 14.3 m -106.72 151.29 8.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.56 1.163 . . . . 0.0 109.305 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.512 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 61.3 mttm -120.15 118.15 29.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.233 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.503 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.5 m-85 -105.42 96.43 6.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 0.0 110.986 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 55.4 t -100.34 124.35 53.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 109.266 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.3 m -111.03 159.22 17.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 108.288 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -149.66 148.44 29.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 108.264 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.6 p-10 -102.22 48.32 0.88 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 109.273 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -138.57 152.49 48.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.408 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.407 ' O ' ' C ' ' A' ' 58' ' ' LYS . 69.3 m-20 -73.15 151.78 41.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 57' ' ' ASP . 22.3 pttp 39.67 45.71 1.44 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.451 1.095 . . . . 0.0 109.308 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 14.8 p -100.57 -42.38 6.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 108.287 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.404 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 15.0 p-10 . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.501 1.126 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.6 mm? . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 93.0 mttt -106.83 104.88 14.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.339 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.955 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 3.9 m -103.74 146.94 27.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 108.342 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 28.4 mtmt -115.2 171.28 7.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 109.304 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.63 -170.88 2.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.3 mp -89.5 174.2 7.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.506 ' HA ' ' C ' ' A' ' 8' ' ' PRO . 12.7 p -46.11 135.53 6.86 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.098 . . . . 0.0 109.338 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.506 ' C ' ' HA ' ' A' ' 7' ' ' VAL . 18.5 Cg_endo -74.96 158.48 98.97 Favored 'Cis proline' 0 C--N 1.36 1.136 0 C-N-CA 121.043 -2.482 . . . . 0.0 111.012 -0.011 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 10.0 tt -59.1 121.99 12.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 109.326 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 23.9 t80 -149.58 129.4 13.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 0.0 110.985 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 78.3 p -107.44 147.7 30.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 110.022 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 51.0 tttp -164.54 140.57 5.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 109.308 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 69.0 m -85.65 123.06 30.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 110.371 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.955 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 55.2 m -46.04 108.55 0.83 Allowed Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.128 . . . . 0.0 108.308 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.07 172.29 16.64 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.446 1.761 . . . . 0.0 110.96 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -40.3 131.57 2.11 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.27 -43.36 1.7 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.535 1.147 . . . . 0.0 110.985 179.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.489 ' CB ' ' HB3' ' A' ' 38' ' ' CYS . 2.1 mptp? -116.91 133.99 55.32 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.455 0.738 . . . . 0.0 109.285 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 25.0 m-80 -131.23 7.28 4.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.254 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.0 mt -136.26 159.98 40.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 5.1 m -111.31 120.36 41.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.518 1.136 . . . . 0.0 108.315 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.408 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 1.2 p90 -101.37 139.92 36.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.981 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 11.6 tttt -138.28 112.89 8.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.293 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.431 ' CG ' ' CG2' ' A' ' 49' ' ' VAL . 9.0 tmm? -100.11 140.08 34.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 111.006 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.564 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 37.5 p90 -149.84 178.81 8.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 111.026 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.431 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -91.1 128.52 36.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.986 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 83.6 t -66.43 75.27 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.262 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.431 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -172.65 -40.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.455 1.097 . . . . 0.0 109.308 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -123.92 81.78 56.06 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.287 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 56.82 4.38 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.48 1.779 . . . . 0.0 111.007 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 17.7 t-80 -148.99 -45.83 0.14 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 109.596 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 57.4 t -99.38 109.89 56.41 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 178.24 7.53 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.541 1.811 . . . . 0.0 110.962 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 30.7 t -126.18 -46.22 1.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.442 1.089 . . . . 0.0 109.328 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.404 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 60.6 mttm -134.3 139.27 45.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.14 . . . . 0.0 109.274 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.404 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 2.5 mtt180 -143.04 116.33 9.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.306 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -153.12 -166.12 14.15 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.502 1.126 . . . . 0.0 111.008 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.489 ' HB3' ' CB ' ' A' ' 18' ' ' LYS . 23.0 m -95.24 165.67 12.28 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.3 tt -160.28 156.0 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.314 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 9.9 p-10 -93.67 -51.23 5.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.311 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 8.8 p -121.79 142.18 39.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 109.31 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.0 t -79.55 117.03 65.02 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 108.298 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 167.83 26.17 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.469 1.773 . . . . 0.0 110.95 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -76.15 155.27 34.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.127 . . . . 0.0 109.27 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.3 m -98.0 166.37 11.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 0.0 109.976 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 78.6 p -128.57 -177.61 4.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.973 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -85.2 -19.62 31.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 3.8 tt -89.92 -65.19 1.04 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.125 . . . . 0.0 109.322 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.431 ' CG2' ' CG ' ' A' ' 24' ' ' MET . 11.1 p -102.12 161.29 3.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.564 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 19.6 mttt -135.33 128.5 31.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.13 . . . . 0.0 109.277 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 15.1 m-85 -113.89 93.21 4.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.96 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 17.3 t -90.01 120.85 39.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.137 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.1 m -109.13 151.25 26.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 108.292 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -152.57 162.92 40.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 108.249 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 2.9 p-10 -119.56 53.81 1.03 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 0.0 109.319 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -137.78 162.71 33.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 110.391 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 71.0 m-20 -72.28 145.81 47.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 83.1 tttt 40.25 48.28 2.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.128 . . . . 0.0 109.305 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -100.15 -43.84 6.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 108.368 179.935 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 14.1 p-10 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 179.983 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.3 mp . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 17.2 ptpt -113.07 124.39 52.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.56 1.162 . . . . 0.0 109.325 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.934 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 37.5 m -103.01 142.88 33.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 108.299 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 42.7 mtmt -111.71 172.26 7.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.288 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -125.62 -170.08 2.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.779 ' HG ' HH21 ' A' ' 36' ' ' ARG . 0.4 OUTLIER -96.16 173.15 7.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.319 179.946 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.537 ' CG2' ' HA ' ' A' ' 8' ' ' PRO . 5.0 p -40.59 140.07 1.06 Allowed Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.328 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.537 ' HA ' ' CG2' ' A' ' 7' ' ' VAL . 18.1 Cg_endo -74.99 -173.11 11.75 Favored 'Cis proline' 0 C--N 1.36 1.137 0 C-N-CA 121.011 -2.495 . . . . 0.0 111.007 -0.012 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.1 tt -67.63 106.32 2.16 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.533 1.146 . . . . 0.0 109.262 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -143.24 130.2 20.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 111.027 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 72.4 p -130.01 143.97 51.08 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 110.004 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 56.2 tptt -146.58 135.92 22.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 109.319 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 31.1 m -82.56 124.68 30.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 110.384 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.934 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 5.3 m -50.0 106.76 0.67 Allowed Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.438 1.087 . . . . 0.0 108.319 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 175.15 11.63 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.496 1.788 . . . . 0.0 111.023 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -49.08 130.29 18.57 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 109.274 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.18 -44.21 1.53 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.457 1.098 . . . . 0.0 110.989 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 6.6 mptt -108.27 132.57 53.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.565 0.803 . . . . 0.0 109.311 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 15.9 m120 -135.28 10.94 3.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.306 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.3 mt -134.5 160.92 36.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.31 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.448 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 62.2 m -114.05 125.38 53.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 108.28 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.601 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -101.1 141.23 34.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.478 1.111 . . . . 0.0 110.964 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.1 tmmm? -136.4 121.8 19.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.426 ' HG2' ' CG2' ' A' ' 49' ' ' VAL . 2.3 ttm -106.85 129.7 54.65 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 111.039 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.472 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 32.6 p90 -145.01 175.67 10.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.549 1.156 . . . . 0.0 110.983 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.433 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.25 127.53 36.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 111.029 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 96.1 t -66.1 75.05 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.28 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.433 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -171.79 -40.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -126.83 82.31 67.76 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . 0.425 ' CG ' ' H1 ' ' A' ' 62' ' ' HOH . 18.2 Cg_endo -75.02 54.1 3.55 Favored 'Trans proline' 0 C--N 1.359 1.101 0 O-C-N 124.512 1.796 . . . . 0.0 110.986 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 17.7 t-80 -143.81 -44.9 0.27 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.573 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 87.0 t -99.53 108.86 52.86 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 109.3 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -179.83 5.38 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.496 1.787 . . . . 0.0 110.971 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 36.9 t -130.99 -50.83 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.308 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.47 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 53.7 mttp -129.04 157.77 40.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.293 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.779 HH21 ' HG ' ' A' ' 6' ' ' LEU . 28.0 mtm180 -160.6 130.21 5.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 110.324 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.445 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -163.91 -173.19 32.3 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.5 1.125 . . . . 0.0 110.979 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . 0.52 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 4.1 m -89.74 163.57 15.03 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.7 tt -161.9 160.89 1.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.291 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 32.2 t0 -104.91 -53.97 2.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.341 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.4 m -114.76 125.35 72.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.123 . . . . 0.0 109.336 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 8.8 t -66.74 121.32 77.02 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.495 1.122 . . . . 0.0 108.263 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 173.47 14.46 Favored 'Trans proline' 0 C--N 1.361 1.222 0 O-C-N 124.486 1.782 . . . . 0.0 110.998 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.5 ttpt -77.19 163.68 26.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.266 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 5.2 m -109.21 162.2 14.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 1.167 . . . . 0.0 110.014 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 85.3 p -126.57 -179.25 4.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 110.061 179.929 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -84.93 -15.74 43.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.13 . . . . 0.0 109.27 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 60.2 tp -94.21 -65.75 0.96 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.294 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.426 ' CG2' ' HG2' ' A' ' 24' ' ' MET . 8.7 p -105.84 142.11 19.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.274 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.472 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 8.7 mttm -117.06 136.63 52.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.267 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 12.5 m-85 -118.87 98.84 6.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 110.984 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 37.3 t -98.89 128.78 50.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.28 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.8 m -113.65 149.81 34.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 108.299 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -141.77 148.97 39.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 108.313 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.0 p-10 -105.1 47.84 0.86 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.133 . . . . 0.0 109.279 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -131.16 153.82 49.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.115 . . . . 0.0 110.427 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 58' ' ' LYS . 16.5 m-20 -70.18 142.88 52.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.26 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 57' ' ' ASP . 5.2 mtmp? 40.4 51.61 2.85 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.479 1.112 . . . . 0.0 109.356 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 15.6 p -100.28 -41.59 7.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 108.308 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.448 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 19.6 p-10 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' HOH . . . . . 0.425 ' H1 ' ' CG ' ' A' ' 30' ' ' PRO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 90.9 mt . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.268 -0.641 . . . . 0.0 109.268 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.7 mptt -127.61 121.03 29.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.291 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.717 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 22.0 m -109.16 152.13 25.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.102 . . . . 0.0 108.3 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 36.4 mttp -100.63 160.1 14.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.301 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 24.1 mtpt -113.61 -170.35 1.68 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -93.92 168.8 10.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.518 ' HA ' ' C ' ' A' ' 8' ' ' PRO . 10.2 p -40.03 137.34 1.21 Allowed Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.345 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.518 ' C ' ' HA ' ' A' ' 7' ' ' VAL . 18.4 Cg_endo -74.97 175.19 48.9 Favored 'Cis proline' 0 C--N 1.36 1.15 0 C-N-CA 120.964 -2.515 . . . . 0.0 110.99 -0.028 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -65.84 93.47 0.18 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.434 1.083 . . . . 0.0 109.328 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 23.9 t80 -132.72 127.99 35.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 111.0 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 80.8 p -94.94 139.66 31.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.982 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.6 tppp? -129.85 126.21 37.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.115 . . . . 0.0 109.305 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 19.1 m -82.95 131.82 35.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.393 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.717 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.6 m -71.39 115.75 40.26 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 108.336 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -178.5 4.2 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.54 1.81 . . . . 0.0 110.986 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -56.51 129.83 42.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.46 -43.24 1.74 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.478 1.111 . . . . 0.0 110.988 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 4.4 mptt -106.12 127.52 53.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 0.754 . . . . 0.0 109.278 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 91.4 m-20 -136.44 11.83 3.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 109.31 179.94 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 16.5 mt -129.54 157.93 40.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.309 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 35.4 m -110.15 136.88 48.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 108.325 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.559 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -116.62 140.23 49.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 110.996 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.4 ptmt -140.9 111.58 6.96 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 -179.954 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.535 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 12.5 tmm? -104.43 144.01 32.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 111.044 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.427 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 4.1 p90 -143.88 165.14 28.55 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.555 1.159 . . . . 0.0 110.977 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.464 ' SD ' HG22 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -90.02 130.65 36.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 110.997 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 35.1 m -66.09 74.48 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.53 -41.88 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.79 79.39 23.74 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 109.266 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 58.32 4.86 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.548 1.815 . . . . 0.0 111.02 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 54.4 t60 -153.25 -49.36 0.1 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.451 1.094 . . . . 0.0 109.638 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 40.5 t -100.53 126.36 36.03 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.469 1.106 . . . . 0.0 109.27 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 178.51 7.16 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.488 1.783 . . . . 0.0 111.01 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.464 HG22 ' SD ' ' A' ' 26' ' ' MET . 89.9 t -123.73 -59.74 2.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 45.6 mttm -125.36 150.28 47.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 22.7 mtm180 -156.38 127.14 6.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 110.275 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.415 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -164.07 -165.67 21.67 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.505 1.128 . . . . 0.0 111.035 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 80.9 m -91.64 167.72 12.0 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.29 -1.004 . . . . 0.0 108.29 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.1 tt -165.52 159.12 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.3 p-10 -105.93 -52.07 2.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.087 . . . . 0.0 109.332 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 39.3 t -110.95 124.87 68.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 34.4 t -70.23 117.67 56.71 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 108.299 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 174.79 12.18 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.517 1.798 . . . . 0.0 111.005 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.6 tttt -84.84 173.53 10.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 109.269 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 37.5 m -107.35 158.12 17.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.019 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.0 p -124.77 179.58 4.93 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 109.981 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.6 mt -85.43 -13.62 48.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 35.5 tp -93.14 -66.98 0.88 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 19.3 m -109.47 142.82 20.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.471 1.107 . . . . 0.0 109.329 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.427 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 77.2 mttt -108.81 126.18 52.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 0.0 109.309 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.535 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.2 m-85 -110.08 114.37 27.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.474 1.109 . . . . 0.0 110.975 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 74.9 t -119.08 126.07 75.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 109.282 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 2.2 m -109.25 158.07 18.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 108.304 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -145.36 147.04 31.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 108.284 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.0 p-10 -100.7 47.18 0.93 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.13 . . . . 0.0 109.273 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' THR . . . . . 0.406 ' O ' ' SG ' ' A' ' 59' ' ' CYS . 0.8 OUTLIER -139.34 149.02 43.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 110.402 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.407 ' O ' ' C ' ' A' ' 58' ' ' LYS . 62.9 m-20 -71.5 152.95 42.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.348 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 57' ' ' ASP . 76.5 tttt 39.93 45.3 1.54 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 109.323 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.406 ' SG ' ' O ' ' A' ' 56' ' ' THR . 16.3 p -100.51 -42.45 6.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 108.309 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 18.1 p-10 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 179.964 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.1 mp . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 41.2 pttt -118.01 120.89 39.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.571 1.169 . . . . 0.0 109.301 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.957 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 12.6 m -112.52 142.33 45.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 108.303 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 81.0 mttt -97.89 152.96 18.66 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 109.262 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 17.3 mmtt -110.73 -172.12 1.97 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.28 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -98.91 135.88 39.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.453 1.095 . . . . 0.0 109.318 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.505 ' HA ' ' C ' ' A' ' 8' ' ' PRO . 0.8 OUTLIER -44.29 155.22 0.36 Allowed Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.313 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.505 ' C ' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -74.99 0.89 16.2 Favored 'Cis proline' 0 C--N 1.36 1.157 0 C-N-CA 120.996 -2.502 . . . . 0.0 110.972 0.022 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.3 tt -61.28 132.34 53.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 109.296 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -91.47 -148.9 0.23 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.541 1.15 . . . . 0.0 110.994 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 79.4 p -91.48 146.14 24.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.115 . . . . 0.0 109.973 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 53.1 tptt -149.1 146.59 27.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.288 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.2 m -84.09 127.67 34.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 110.369 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.957 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 61.3 m -52.41 112.94 3.79 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 108.322 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 166.31 29.47 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.467 1.772 . . . . 0.0 111.017 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -41.55 131.3 3.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.54 -43.81 1.6 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.55 1.156 . . . . 0.0 111.011 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -111.8 132.77 54.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 0.749 . . . . 0.0 109.284 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 28.3 m-80 -134.53 9.24 3.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.128 . . . . 0.0 109.363 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.7 mt -132.75 159.02 40.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 109.301 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.403 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 15.4 m -111.4 133.06 53.98 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 108.306 -179.948 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.453 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.9 OUTLIER -112.38 140.85 46.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 111.016 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 10.2 tmtt? -140.38 108.04 5.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.297 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.492 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 12.3 tmm? -99.73 136.21 39.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 111.006 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.426 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 22.7 p90 -147.2 178.95 7.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.153 . . . . 0.0 110.983 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.4 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.48 132.49 35.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 111.025 -179.991 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 73.7 t -67.95 74.64 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.281 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.4 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -173.03 -40.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.286 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -129.56 105.05 17.36 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.467 1.105 . . . . 0.0 109.31 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -15.34 20.72 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.474 1.776 . . . . 0.0 111.0 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 78.5 t60 -98.27 18.59 16.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.584 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 53.7 t -128.78 88.78 50.98 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.109 . . . . 0.0 109.332 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 149.69 37.3 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.522 1.801 . . . . 0.0 111.052 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 73.5 t -111.84 -60.92 2.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.123 . . . . 0.0 109.306 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 90.2 mttt -132.92 138.73 47.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.291 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 23.8 mtp180 -142.95 123.78 14.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.105 . . . . 0.0 110.327 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -162.12 -162.22 13.01 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.479 1.112 . . . . 0.0 111.013 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 44.5 m -94.11 169.88 9.93 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 5.1 tt -167.13 159.07 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.344 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 30.2 t0 -101.46 -55.47 2.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 0.0 109.289 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.3 p -110.47 130.6 63.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 109.248 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 45.3 t -79.67 117.21 66.07 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 108.319 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.0 177.64 8.32 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.464 1.771 . . . . 0.0 111.015 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.1 tttm -87.01 161.5 18.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.0 m -97.12 159.96 14.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.991 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 82.7 p -122.83 -176.88 3.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 110.022 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.4 mt -85.03 -16.67 39.96 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -93.06 -68.77 0.78 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.117 . . . . 0.0 109.325 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 18.3 m -103.15 154.26 5.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.522 1.139 . . . . 0.0 109.323 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.426 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 0.6 OUTLIER -126.65 122.07 33.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.492 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.9 m-85 -105.01 91.7 3.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 111.02 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 54.5 t -91.53 123.67 43.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.159 . . . . 0.0 109.258 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.9 m -107.11 158.45 17.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 108.27 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -148.89 148.07 29.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 108.283 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 4.9 p30 -107.98 49.82 0.8 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.338 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -138.21 157.07 47.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.387 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.464 ' O ' ' HG2' ' A' ' 58' ' ' LYS . 5.1 m-20 -71.06 147.82 48.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.464 ' HG2' ' O ' ' A' ' 57' ' ' ASP . 0.0 OUTLIER 38.37 48.52 1.21 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 109.246 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 18.2 p -96.05 -48.41 5.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 108.306 179.939 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.403 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 16.5 p-10 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 109.301 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 86.2 mt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.62 115.23 26.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.097 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.668 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 59.5 m -105.39 151.28 24.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 108.338 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 60.0 mtpt -101.54 154.24 19.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 109.266 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.618 ' O ' ' NH2' ' A' ' 36' ' ' ARG . 17.4 mmmt -110.93 -169.6 1.48 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.278 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.9 mp -90.23 172.99 8.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.43 1.081 . . . . 0.0 109.331 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.523 ' HA ' ' C ' ' A' ' 8' ' ' PRO . 11.8 p -43.86 137.65 3.37 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.523 ' C ' ' HA ' ' A' ' 7' ' ' VAL . 18.3 Cg_endo -75.01 163.59 90.36 Favored 'Cis proline' 0 C--N 1.36 1.158 0 C-N-CA 121.031 -2.487 . . . . 0.0 110.965 -0.014 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 5.1 tt -61.67 94.45 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.8 t80 -132.89 133.74 43.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 110.959 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 69.6 p -97.5 144.45 27.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 110.0 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 55.4 tptt -145.59 130.32 18.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.482 1.114 . . . . 0.0 109.271 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.4 m -83.15 125.29 31.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.392 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.668 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 61.3 m -56.47 120.01 32.87 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 108.295 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 167.87 26.1 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.507 1.793 . . . . 0.0 110.996 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -42.42 132.12 3.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.94 -42.76 1.84 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.454 1.096 . . . . 0.0 111.017 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.96 139.1 51.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 0.769 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 99.4 m-20 -145.96 18.63 1.43 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.9 mt -131.11 157.08 44.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.437 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 26.4 m -109.44 136.15 49.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 108.299 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.592 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -117.28 142.48 47.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 111.001 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.472 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 29.3 pttt -140.41 113.71 8.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 109.301 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.515 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 23.1 ttp -101.18 134.73 43.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.433 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 29.3 p90 -148.5 176.42 10.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 110.987 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.518 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -99.34 133.18 44.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 110.965 -179.968 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 11.5 p -66.0 66.71 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.518 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -157.69 -42.69 0.07 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.309 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.37 79.8 20.75 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.315 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 59.83 5.34 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.485 1.782 . . . . 0.0 110.981 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 13.3 t-80 -159.17 -46.77 0.06 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.597 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 58.5 t -101.11 111.74 63.93 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.317 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 176.08 10.38 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.518 1.799 . . . . 0.0 111.009 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 48.1 t -116.12 -53.38 4.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.349 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 6.6 mtpm? -130.81 155.49 46.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.618 ' NH2' ' O ' ' A' ' 5' ' ' LYS . 10.8 mtm-85 -157.23 130.47 7.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 110.311 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.453 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -163.47 -166.68 22.71 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.523 1.139 . . . . 0.0 111.017 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 45.3 m -93.01 167.35 11.86 Favored 'General case' 0 C--N 1.324 -0.502 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 6.3 tt -166.75 159.54 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 16.6 t0 -104.19 -55.14 2.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.285 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.4 p -108.35 125.09 65.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 109.274 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 35.3 t -77.0 119.04 75.87 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 108.274 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 179.79 5.73 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.549 1.815 . . . . 0.0 111.01 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -87.55 172.81 9.48 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.428 1.08 . . . . 0.0 109.266 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 6.0 m -110.38 167.56 10.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.994 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 5.8 p -131.09 -177.35 4.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.953 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 65.3 mt -85.1 -6.17 59.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.55 1.157 . . . . 0.0 109.312 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 57.0 tp -108.43 -68.91 0.88 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.117 . . . . 0.0 109.293 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.428 ' CG2' ' CG ' ' A' ' 24' ' ' MET . 3.2 p -94.04 144.19 10.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.433 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 27.0 mmtm -122.35 116.45 24.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.515 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.5 m-85 -106.99 98.19 7.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 111.007 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 53.4 t -101.71 128.65 53.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.302 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.7 m -111.69 165.26 12.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 108.289 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -154.46 143.56 21.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 108.293 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 6.6 p30 -100.34 47.64 0.93 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 109.258 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -136.49 152.64 50.76 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 110.374 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.403 ' O ' ' C ' ' A' ' 58' ' ' LYS . 80.2 m-20 -70.98 148.16 47.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 0.0 109.308 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 57' ' ' ASP . 58.6 pttt 39.99 47.58 1.97 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 109.275 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 19.3 p -99.39 -45.01 5.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 108.298 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.437 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 27.8 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.145 . . . . 0.0 109.312 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 47.2 mtmt -116.36 103.64 10.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.603 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 21.2 m -103.53 150.56 23.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 108.323 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 74.4 mttt -103.68 160.28 14.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 20.7 mmmt -111.23 -167.79 1.22 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.311 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 6.5 mp -89.6 173.03 8.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.52 ' HA ' ' C ' ' A' ' 8' ' ' PRO . 13.7 p -48.72 136.98 13.04 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.341 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.52 ' C ' ' HA ' ' A' ' 7' ' ' VAL . 18.4 Cg_endo -75.04 158.75 98.77 Favored 'Cis proline' 0 C--N 1.36 1.152 0 C-N-CA 121.042 -2.482 . . . . 0.0 111.012 0.048 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.9 tt -59.88 114.44 2.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.33 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 42.5 t80 -146.18 129.86 17.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 110.999 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 68.7 p -90.37 144.72 25.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 110.027 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 7.9 tppt? -151.95 132.89 14.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 99.8 m -86.3 120.05 27.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 110.391 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.603 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 83.5 m -46.33 123.46 6.96 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 108.284 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 176.58 9.71 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.502 1.791 . . . . 0.0 111.02 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -52.47 130.16 30.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.01 -43.5 1.67 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.517 1.136 . . . . 0.0 111.054 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.436 ' O ' ' OD1' ' A' ' 19' ' ' ASN . 4.6 mptt -110.81 138.34 47.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 0.791 . . . . 0.0 109.309 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . 0.436 ' OD1' ' O ' ' A' ' 18' ' ' LYS . 93.4 m-20 -143.58 16.76 1.83 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.458 1.098 . . . . 0.0 109.266 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 25.0 mt -135.58 158.08 45.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.407 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 6.7 m -108.98 134.67 51.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 108.298 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.629 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -112.09 140.18 46.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 111.017 -179.959 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.4 tmmt? -140.7 110.38 6.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.303 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.565 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 23.2 ttp -100.79 140.63 34.79 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.474 1.109 . . . . 0.0 110.945 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.525 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 17.3 p90 -148.26 174.1 12.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.128 . . . . 0.0 111.01 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -92.07 133.34 35.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 110.977 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 74.8 t -68.4 76.1 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.322 179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -172.3 -39.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.34 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.92 78.84 24.23 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.557 1.161 . . . . 0.0 109.241 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 55.27 3.89 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.502 1.791 . . . . 0.0 111.036 179.96 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 16.9 t-80 -152.29 -46.01 0.1 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.568 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 60.3 t -99.72 115.77 65.34 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.135 . . . . 0.0 109.28 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 -175.92 2.62 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.509 1.794 . . . . 0.0 110.96 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 60.5 t -131.35 -64.31 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 109.308 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.562 ' O ' ' HG3' ' A' ' 36' ' ' ARG . 86.8 mttt -114.91 152.77 31.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.105 . . . . 0.0 109.279 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.562 ' HG3' ' O ' ' A' ' 35' ' ' LYS . 0.7 OUTLIER -157.51 130.09 7.4 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 110.26 -179.965 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.464 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -166.8 -163.32 20.36 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.428 1.08 . . . . 0.0 111.029 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 17.6 m -95.12 164.18 12.98 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.281 -1.007 . . . . 0.0 108.281 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.2 tt -163.94 158.46 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.339 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 10.1 p-10 -105.79 -52.44 2.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.128 . . . . 0.0 109.332 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.0 p -108.99 124.95 66.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 109.285 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 19.0 t -68.76 120.38 75.5 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 108.28 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.0 166.49 29.09 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.503 1.791 . . . . 0.0 110.959 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 1.6 ttmm -80.14 172.18 14.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.442 1.089 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 18.6 m -110.12 156.94 19.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 0.0 109.983 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 96.2 p -120.85 -176.53 3.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.976 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.1 mt -85.13 -18.29 34.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.296 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 59.6 tp -95.08 -66.59 0.9 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -95.97 148.98 4.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.428 1.08 . . . . 0.0 109.292 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.525 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 1.6 mtpp -125.28 120.02 30.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.322 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.565 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.0 m-85 -103.94 131.83 50.78 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 111.031 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 41.7 t -131.92 123.99 52.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.463 1.102 . . . . 0.0 109.29 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.3 m -106.48 158.28 17.03 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 108.325 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -153.02 144.21 23.13 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 108.282 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 31.4 p-10 -103.4 48.15 0.86 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.442 1.089 . . . . 0.0 109.278 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -135.1 155.19 51.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 110.416 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 50.1 m-20 -72.05 148.58 45.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 0.0 109.265 -179.945 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 2.0 mptt 41.48 47.21 3.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.13 . . . . 0.0 109.316 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.403 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 13.4 p -100.28 -47.24 5.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 108.283 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.407 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 26.1 p-10 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.314 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 35.4 ttmt -141.66 112.02 6.98 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 109.305 179.947 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.439 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 3.4 m -116.5 160.43 20.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 108.317 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 25.7 mtmm -116.27 175.57 5.49 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 83.3 mttt -122.73 -174.12 2.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.275 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -89.87 172.63 8.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.317 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.514 ' HA ' ' C ' ' A' ' 8' ' ' PRO . 14.8 p -44.87 136.65 4.61 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 0.0 109.293 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.514 ' C ' ' HA ' ' A' ' 7' ' ' VAL . 18.5 Cg_endo -74.99 161.2 95.32 Favored 'Cis proline' 0 C--N 1.36 1.137 0 C-N-CA 120.967 -2.514 . . . . 0.0 111.011 -0.058 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.4 tt -59.46 116.15 3.76 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 109.265 -179.938 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 58.9 t80 -150.02 132.55 15.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.442 1.089 . . . . 0.0 110.983 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 97.1 p -90.76 149.53 21.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 110.026 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 9.0 tptp -144.93 122.73 11.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.318 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 98.2 m -86.22 143.53 27.91 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 110.403 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.439 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 30.9 m -88.5 113.46 55.54 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 108.294 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.407 ' O ' ' C ' ' A' ' 16' ' ' ALA . 18.5 Cg_endo -74.92 162.86 36.58 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.465 1.771 . . . . 0.0 111.044 179.95 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.407 ' C ' ' O ' ' A' ' 15' ' ' PRO . . . -39.75 132.12 1.73 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.27 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 117.32 -44.74 1.38 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.524 1.14 . . . . 0.0 111.01 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 28.7 mtmt -110.43 135.81 50.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 0.761 . . . . 0.0 109.28 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.5 m-80 -142.69 16.27 1.98 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 109.316 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.8 mt -126.86 159.21 34.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.262 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 84.2 m -113.46 125.95 54.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 108.324 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.607 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -106.18 138.8 41.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 111.037 -179.994 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.447 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 24.6 pttt -140.28 116.89 10.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.532 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 17.6 ttp -108.25 135.29 49.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 110.97 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 40.2 p90 -144.84 173.07 12.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.973 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.464 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.0 mpp? -89.9 130.87 36.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.436 1.085 . . . . 0.0 110.998 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 11.6 p -67.12 70.43 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.464 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -166.21 -42.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.87 80.1 25.0 Favored Pre-proline 0 C--N 1.326 -0.437 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 58.69 4.94 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.511 1.795 . . . . 0.0 111.004 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 66.7 t60 -154.51 -45.83 0.09 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.568 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 58.7 t -100.48 112.0 63.67 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . 0.519 ' HG3' ' NH2' ' A' ' 36' ' ' ARG . 18.3 Cg_endo -75.04 -179.75 5.3 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.475 1.776 . . . . 0.0 110.984 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.412 HG22 ' SD ' ' A' ' 26' ' ' MET . 23.0 t -127.67 -56.14 1.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.277 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.462 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 93.0 mttt -121.9 146.07 47.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.328 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.519 ' NH2' ' HG3' ' A' ' 33' ' ' PRO . 13.8 mtt180 -153.66 129.62 10.26 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 110.31 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.479 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -168.97 -171.17 34.45 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.486 1.116 . . . . 0.0 111.014 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 97.5 m -89.92 164.52 14.54 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.346 -0.983 . . . . 0.0 108.346 179.94 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.6 tt -164.49 160.93 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.32 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 9.7 p-10 -108.12 -52.21 2.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 179.933 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 13.8 m -107.78 124.99 64.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.442 1.089 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 34.5 t -79.77 118.42 72.33 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.136 . . . . 0.0 108.317 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 179.76 5.77 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.513 1.796 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 34.8 ttpt -89.11 157.96 18.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.257 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.9 m -96.62 159.75 14.76 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.979 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 18.5 p -119.86 -175.99 3.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 110.029 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.8 mt -85.11 -8.86 58.45 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.8 tt -102.55 -72.45 0.69 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.097 . . . . 0.0 109.318 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 13.1 m -92.14 154.46 3.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 109.321 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 80.0 mttt -127.88 112.03 14.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.532 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.4 m-85 -101.52 86.59 2.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 110.997 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 74.2 t -91.47 127.03 44.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.5 m -110.35 142.54 41.87 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 108.303 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -131.46 143.35 50.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 108.298 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 26.5 p-10 -92.64 34.81 1.05 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.463 1.102 . . . . 0.0 109.298 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 3.0 p -123.88 147.57 47.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.122 . . . . 0.0 110.411 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 11.9 m-20 -72.27 154.88 40.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.572 1.17 . . . . 0.0 109.298 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 24.3 pttm 39.92 43.78 1.3 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 13.8 p -99.91 -40.34 7.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 108.273 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 33.4 p-10 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.127 . . . . 0.0 109.26 -179.92 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.3 mp . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.265 -0.642 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.7 ttmp? -130.49 114.94 16.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.157 . . . . 0.0 109.235 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.861 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 58.3 m -107.99 148.29 29.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 108.317 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 45.8 mttm -100.64 160.0 14.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.11 . . . . 0.0 109.289 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 33.8 mtmt -108.17 -170.75 1.73 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.32 173.98 7.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.152 . . . . 0.0 109.313 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.564 ' CG2' ' HA ' ' A' ' 8' ' ' PRO . 7.1 p -47.26 139.76 7.42 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.564 ' HA ' ' CG2' ' A' ' 7' ' ' VAL . 18.0 Cg_endo -74.99 169.41 74.64 Favored 'Cis proline' 0 C--N 1.36 1.164 0 C-N-CA 121.003 -2.499 . . . . 0.0 110.997 -0.023 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.1 tm? -60.85 111.49 1.67 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 82.7 t80 -148.83 132.74 17.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 0.0 110.987 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 92.6 p -91.53 148.31 22.38 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 110.001 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.5 tttt -146.47 125.42 12.77 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 1.144 . . . . 0.0 109.328 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.0 m -80.35 128.24 33.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 110.422 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.861 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 61.9 m -62.6 114.31 11.67 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.583 1.177 . . . . 0.0 108.289 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 162.3 37.25 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.514 1.797 . . . . 0.0 110.951 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -42.47 131.76 3.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.318 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.89 -42.99 1.78 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.509 1.13 . . . . 0.0 111.009 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -109.15 129.12 55.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 0.783 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 87.3 m-20 -131.92 7.78 4.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.539 1.149 . . . . 0.0 109.328 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.5 mt -128.1 164.24 22.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 39.4 m -112.91 129.3 56.52 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 0.0 108.278 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.5 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.6 OUTLIER -111.62 142.78 43.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.449 1.093 . . . . 0.0 111.033 179.98 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.454 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 24.2 pttt -140.53 111.15 6.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 109.258 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.52 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 8.0 tmm? -99.96 131.7 45.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 111.0 179.945 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.54 ' CZ ' ' HB2' ' A' ' 50' ' ' LYS . 33.7 p90 -143.8 155.29 44.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 110.987 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.471 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -89.7 130.95 35.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.143 . . . . 0.0 110.977 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 12.6 p -65.74 73.36 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.471 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -165.23 -41.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 0.0 109.281 179.946 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.93 78.11 23.57 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 109.321 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 59.17 5.13 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.463 1.77 . . . . 0.0 110.983 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 42.7 t60 -155.09 -51.16 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.551 1.157 . . . . 0.0 109.541 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.3 t -99.74 121.27 55.01 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.112 . . . . 0.0 109.33 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 162.51 37.1 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.474 1.776 . . . . 0.0 111.026 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.438 HG22 ' SD ' ' A' ' 26' ' ' MET . 93.8 t -98.46 -55.43 6.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 109.268 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 99.4 mttt -142.38 142.14 32.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.271 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 35.7 mtp180 -142.7 129.28 20.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.306 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -164.96 -159.63 11.51 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.502 1.126 . . . . 0.0 111.035 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 95.7 m -98.53 166.72 11.22 Favored 'General case' 0 C--N 1.324 -0.515 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 6.7 tt -160.92 158.13 2.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.509 1.13 . . . . 0.0 109.316 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 44.9 t0 -102.73 -48.11 4.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 0.0 109.259 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 71.3 t -117.97 126.03 74.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.115 . . . . 0.0 109.332 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 35.5 t -78.02 116.91 62.5 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 108.265 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 178.33 7.42 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.525 1.803 . . . . 0.0 111.015 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 20.5 ttpt -83.29 170.17 14.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 20.6 m -109.9 159.33 17.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 109.998 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 93.4 p -123.49 -176.44 3.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.123 . . . . 0.0 110.023 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 65.0 mt -84.82 -15.52 44.56 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 66.0 tp -98.83 -67.54 0.84 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.443 ' CG1' ' CG ' ' A' ' 24' ' ' MET . 16.8 t -93.05 142.04 13.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.54 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 36.7 mmtt -119.7 112.89 19.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 109.295 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.52 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 28.4 m-85 -103.86 99.74 9.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 110.994 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 53.5 t -103.91 131.26 52.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.9 m -115.96 163.26 16.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 108.339 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.5 p -151.75 148.49 27.95 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.479 1.112 . . . . 0.0 108.324 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 5.6 p30 -104.04 49.24 0.82 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.463 1.102 . . . . 0.0 109.291 -179.948 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -140.48 151.31 44.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.435 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.407 ' O ' ' C ' ' A' ' 58' ' ' LYS . 68.8 m-20 -73.04 152.03 41.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 109.281 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 57' ' ' ASP . 58.7 pttt 39.88 46.16 1.65 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 109.262 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 17.0 p -100.4 -46.65 5.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.448 1.092 . . . . 0.0 108.253 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 23.1 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.308 179.974 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 47.8 tttm -104.56 109.6 21.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.32 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.857 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 35.3 m -112.1 141.83 45.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 108.314 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -100.12 155.64 17.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.143 . . . . 0.0 109.261 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 6.4 mptt . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.326 179.99 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 81.0 p . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.035 -0.357 . . . . 0.0 110.035 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 51.0 tttp -160.23 149.97 17.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 26.3 m -86.89 123.2 31.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.151 . . . . 0.0 110.396 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.857 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 64.0 m -44.75 114.2 1.99 Allowed Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 108.275 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 167.61 26.66 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.477 1.778 . . . . 0.0 111.014 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -40.45 130.53 2.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.334 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 117.59 -44.91 1.34 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.476 1.11 . . . . 0.0 111.008 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 6.8 mptt -116.47 137.28 52.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 0.751 . . . . 0.0 109.302 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 32.1 m-80 -135.71 9.09 3.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 109.276 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 16.1 mt -133.18 160.5 37.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.445 1.091 . . . . 0.0 109.312 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 10.1 m -107.92 137.95 45.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 0.0 108.238 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.561 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -118.83 141.16 48.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 111.04 179.932 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.491 ' CG ' ' O ' ' A' ' 23' ' ' LYS . 2.6 pttp -140.31 109.68 6.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.265 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.627 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 16.0 ttp -99.51 135.13 41.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 110.997 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.52 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 34.2 p90 -148.22 173.41 13.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 110.98 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.461 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.1 mpp? -93.99 129.52 40.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 111.021 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.637 HG13 ' O ' ' A' ' 27' ' ' VAL . 12.6 p -66.14 72.58 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.307 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.461 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -165.75 -42.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.284 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.85 79.81 24.6 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.261 -179.941 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 56.99 4.4 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.496 1.788 . . . . 0.0 111.006 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 63.8 t-80 -150.7 -49.3 0.12 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.601 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 62.9 t -99.51 116.34 65.0 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.31 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 178.12 7.69 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.53 1.805 . . . . 0.0 110.984 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.513 HG12 ' HG3' ' A' ' 35' ' ' LYS . 95.3 t -118.53 -57.9 3.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.255 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.513 ' HG3' HG12 ' A' ' 34' ' ' VAL . 5.3 mtmp? -134.84 141.98 46.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 109.276 -179.938 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 4.1 mtt180 -143.87 127.17 16.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 110.282 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.417 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -159.07 -152.66 6.53 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.508 1.13 . . . . 0.0 111.005 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 40.8 m -105.67 164.97 11.5 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 7.5 tt -160.08 158.63 2.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.357 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 9.8 p-10 -96.86 -54.28 3.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.306 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.5 p -116.03 135.64 55.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.142 . . . . 0.0 109.298 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.9 t -81.69 116.35 62.58 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 108.317 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 177.48 8.52 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.487 1.782 . . . . 0.0 110.993 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 60.6 tttm -89.01 155.48 19.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 109.322 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.3 m -90.05 164.13 14.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.105 . . . . 0.0 109.953 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 83.4 p -123.94 -176.9 3.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 110.007 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.8 mt -85.06 -13.76 49.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.278 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 48' ' ' LEU . . . . . 0.575 ' O ' HG12 ' A' ' 27' ' ' VAL . 4.0 tt -99.87 -67.64 0.84 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.554 1.158 . . . . 0.0 109.299 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -96.93 159.85 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 109.272 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.52 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 11.1 mtmt -135.3 120.23 18.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 109.325 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.627 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 10.5 m-85 -108.3 94.84 5.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.992 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 44.8 t -93.73 127.14 45.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.107 . . . . 0.0 109.292 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 8.4 m -109.11 162.66 14.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 108.263 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.5 p -154.97 149.96 26.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 108.288 -179.939 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 3.8 p30 -112.89 50.19 0.89 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.15 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -138.07 157.7 45.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 1.102 . . . . 0.0 110.334 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.406 ' O ' ' C ' ' A' ' 58' ' ' LYS . 67.6 m-20 -70.13 144.89 51.91 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 57' ' ' ASP . 35.0 ttmt 40.16 52.25 2.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 20.2 p -100.11 -49.03 4.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.107 . . . . 0.0 108.28 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 26.1 p-10 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.332 179.983 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.0 mp . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 17.2 ttmm -130.06 117.68 20.37 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.539 1.149 . . . . 0.0 109.258 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.639 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 11.5 m -110.18 153.87 24.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 108.279 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.6 mmtp -101.02 159.91 14.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.42 1.075 . . . . 0.0 109.352 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 13.5 mtmm . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.312 179.995 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 99.7 p . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.004 -0.369 . . . . 0.0 110.004 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 23.0 tptm -153.55 130.21 10.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 109.344 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 21.8 m -84.18 136.65 33.88 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.506 1.129 . . . . 0.0 110.424 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.639 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 59.1 m -68.14 113.98 18.27 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 0.0 108.319 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 171.69 17.84 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.547 1.814 . . . . 0.0 111.018 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -46.58 133.11 10.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 109.292 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.53 -43.26 1.73 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.533 1.145 . . . . 0.0 111.016 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 39.5 mttp -114.39 134.02 55.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 0.754 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 25.2 m-80 -136.79 11.89 3.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 0.0 109.251 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 13.2 mt -132.6 157.97 43.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.112 . . . . 0.0 109.335 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 5.3 m -109.74 134.35 52.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.119 . . . . 0.0 108.346 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.558 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -114.09 138.84 49.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.969 -179.963 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 21.5 tttt -140.92 107.2 5.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.541 1.151 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.532 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 15.8 ttp -100.74 143.12 31.28 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.532 1.145 . . . . 0.0 110.981 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.431 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 20.3 p90 -145.27 172.15 13.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.461 1.101 . . . . 0.0 111.036 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.607 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -90.05 132.32 35.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 110.999 179.979 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.678 HG13 ' O ' ' A' ' 27' ' ' VAL . 10.3 p -66.43 73.89 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.306 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.71 -41.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.269 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -120.76 78.91 31.0 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 55.77 4.06 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.498 1.789 . . . . 0.0 111.005 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 14.6 t-80 -149.5 -47.56 0.14 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.421 1.076 . . . . 0.0 109.655 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 49.6 t -100.75 120.61 55.26 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 0.0 109.301 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 178.71 6.91 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.529 1.805 . . . . 0.0 110.963 -179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.607 HG21 ' SD ' ' A' ' 26' ' ' MET . 47.6 t -126.49 -53.59 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.442 1.089 . . . . 0.0 109.258 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.508 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 6.7 mtpm? -125.7 142.84 51.31 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.141 . . . . 0.0 109.337 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.508 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 8.0 mtp180 -150.31 121.65 7.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 110.326 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.401 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -158.94 -163.03 12.48 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.528 1.142 . . . . 0.0 110.975 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 56.5 m -95.46 166.03 12.06 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.315 -0.995 . . . . 0.0 108.315 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.2 tt -164.18 156.52 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.565 1.166 . . . . 0.0 109.313 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 45.9 t0 -102.3 -50.37 3.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.576 1.172 . . . . 0.0 109.313 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.1 p -112.61 125.95 69.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.252 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.5 t -71.66 116.97 53.21 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 108.315 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.0 168.04 25.72 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.52 1.8 . . . . 0.0 110.959 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -78.91 173.55 12.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 25.2 m -107.87 159.16 16.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 110.039 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 83.8 p -123.68 179.91 4.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.033 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.6 mt -85.23 -12.66 52.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.282 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 40.5 tp -96.67 -66.81 0.88 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.56 1.163 . . . . 0.0 109.351 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 33.0 m -104.32 143.44 15.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.161 . . . . 0.0 109.297 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.431 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 10.6 mmtp -112.7 119.55 38.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.428 1.08 . . . . 0.0 109.322 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.532 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.5 m-85 -104.59 111.25 23.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.994 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 54.9 t -112.71 123.16 68.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 109.29 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 1.9 m -108.06 157.12 18.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 108.265 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -147.89 154.81 40.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 108.326 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 30.6 p30 -111.06 44.54 1.28 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.531 1.145 . . . . 0.0 109.286 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.1 p -135.6 155.19 50.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 110.386 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -72.33 150.8 43.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 0.0 109.33 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 44.1 mtmt 42.15 44.72 3.28 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.111 . . . . 0.0 109.323 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 13.9 p -98.79 -47.29 5.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 108.318 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 16.5 p-10 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 179.976 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 1' ' ' LEU . . . . . 0.502 ' O ' HG23 ' A' ' 13' ' ' THR . 3.5 mm? . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 35.6 ttmt -110.71 106.59 15.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.439 1.087 . . . . 0.0 109.321 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.821 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 23.9 m -108.21 140.59 41.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 108.296 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 55.6 mtpt -101.51 148.67 24.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 109.276 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 7.2 mptt . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.285 -179.982 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 89.8 p . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.004 -0.369 . . . . 0.0 110.004 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 32.4 ttmt -164.97 145.25 7.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.318 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.502 HG23 ' O ' ' A' ' 1' ' ' LEU . 40.5 m -82.41 128.23 34.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 110.448 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.821 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 25.4 m -51.27 110.59 1.86 Allowed Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 108.305 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 174.3 13.03 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.474 1.776 . . . . 0.0 110.956 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -42.72 131.61 3.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.28 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.18 -43.24 1.73 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.453 1.096 . . . . 0.0 110.997 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.512 ' CB ' ' HB3' ' A' ' 38' ' ' CYS . 6.5 mptt -116.92 136.41 52.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 0.762 . . . . 0.0 109.288 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 27.8 m-80 -133.95 8.1 3.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.273 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 16.3 mt -139.32 162.31 35.33 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.544 1.153 . . . . 0.0 109.331 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.403 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 4.0 m -109.16 136.17 49.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 1.109 . . . . 0.0 108.32 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.516 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -115.72 139.3 50.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 110.999 -179.973 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -140.1 107.62 5.58 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.48 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 21.3 ttp -99.77 139.73 35.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.11 . . . . 0.0 111.024 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 34.9 p90 -144.65 173.26 11.98 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.121 . . . . 0.0 111.051 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.464 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.0 mpp? -90.34 132.61 35.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.544 1.152 . . . . 0.0 110.978 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.744 HG11 ' O ' ' A' ' 47' ' ' LEU . 8.9 p -66.39 72.63 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.464 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -166.26 -41.98 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.455 1.097 . . . . 0.0 109.319 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.97 78.76 24.55 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.268 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 58.16 4.82 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.48 1.779 . . . . 0.0 111.001 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 61.2 t60 -152.03 -47.81 0.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.623 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 48.6 t -99.95 121.26 54.7 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -178.44 4.18 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.499 1.789 . . . . 0.0 111.01 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 91.3 t -128.29 -61.0 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.273 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 55.4 mttm -122.84 127.75 49.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.291 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 5.2 mtm180 -133.34 118.49 18.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 110.302 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -152.02 -157.68 8.06 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.512 ' HB3' ' CB ' ' A' ' 18' ' ' LYS . 11.4 m -100.48 162.41 12.95 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.269 -1.011 . . . . 0.0 108.269 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.3 tt -157.76 155.61 4.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 51.3 t0 -98.41 -53.1 3.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.261 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 15.4 m -115.74 132.91 63.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 33.0 t -74.65 114.43 34.11 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 108.34 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 175.79 10.77 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.447 1.762 . . . . 0.0 111.008 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 28.8 tttt -82.86 173.8 11.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.299 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 5.8 m -110.02 161.28 15.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 110.013 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.2 p -128.23 -179.46 5.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 110.034 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 47' ' ' LEU . . . . . 0.744 ' O ' HG11 ' A' ' 27' ' ' VAL . 64.1 mt -84.81 -13.17 51.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.452 1.095 . . . . 0.0 109.277 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.3 tt -97.38 -66.29 0.91 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.467 1.105 . . . . 0.0 109.298 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 25.2 m -106.11 134.9 46.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.276 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 17.5 mmtt -110.15 117.51 33.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 109.323 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.48 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 12.1 m-85 -102.4 113.04 26.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 111.024 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 46.1 t -114.94 123.96 71.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.0 m -103.91 159.74 15.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.123 . . . . 0.0 108.329 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -155.68 152.26 28.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.162 . . . . 0.0 108.33 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 25.2 p30 -113.28 53.85 0.75 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.155 . . . . 0.0 109.327 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -140.13 155.96 46.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 110.409 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 69.6 m-20 -67.76 146.16 54.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 10.1 tttm 40.43 51.05 2.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.442 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 6.8 p -100.49 -48.6 4.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 108.275 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.442 ' N ' ' SG ' ' A' ' 59' ' ' CYS . 19.2 p-10 . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.494 1.121 . . . . 0.0 109.325 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 27.7 mt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 7.5 ttpt -144.07 118.78 9.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.58 1.175 . . . . 0.0 109.318 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.501 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 12.5 m -120.2 155.07 33.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 108.273 -179.926 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 30.7 mtmt -105.38 168.34 9.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.321 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 85.7 mttt . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.15 . . . . 0.0 109.334 179.999 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 79.9 p . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.979 -0.378 . . . . 0.0 109.979 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.9 tptm -146.69 131.59 18.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 109.266 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 99.0 m -83.79 142.54 30.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 110.416 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.501 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 62.8 m -81.4 114.74 51.83 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 108.285 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 160.36 40.04 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.515 1.797 . . . . 0.0 111.012 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -41.86 130.83 3.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.284 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 117.91 -44.42 1.43 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.509 1.13 . . . . 0.0 110.993 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 75.6 mttt -103.95 135.03 46.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 0.763 . . . . 0.0 109.29 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 94.6 m-20 -140.25 14.12 2.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.304 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 17.3 mt -135.79 157.35 47.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 109.296 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 25.7 m -108.75 127.83 54.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.552 1.158 . . . . 0.0 108.284 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.537 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -108.11 140.59 41.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 111.025 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.8 tttm -140.63 109.61 6.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.324 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.622 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 19.4 ttp -100.53 138.61 37.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 110.974 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.434 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 32.0 p90 -149.62 173.03 14.1 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.556 1.16 . . . . 0.0 111.011 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.515 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -94.24 132.0 39.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.13 . . . . 0.0 111.019 -179.973 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.625 HG13 ' O ' ' A' ' 27' ' ' VAL . 14.3 p -67.15 75.03 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.451 1.095 . . . . 0.0 109.284 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.41 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -169.96 -41.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -120.49 78.52 28.37 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.448 1.093 . . . . 0.0 109.26 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 53.19 3.26 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.507 1.793 . . . . 0.0 111.024 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 49.1 t60 -146.81 -50.36 0.2 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 109.615 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.2 t -99.85 115.76 65.29 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.316 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 178.34 7.4 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.48 1.779 . . . . 0.0 110.988 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.515 HG21 ' SD ' ' A' ' 26' ' ' MET . 61.7 t -120.24 -47.45 3.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.446 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 56.0 mtpt -137.41 152.51 49.7 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.446 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 30.4 mtm180 -159.44 125.06 4.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.54 1.15 . . . . 0.0 110.301 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -162.37 -161.12 11.7 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.543 1.152 . . . . 0.0 110.976 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 84.6 m -94.35 165.2 12.69 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.295 -1.002 . . . . 0.0 108.295 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 6.0 tt -165.1 153.9 1.96 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 0.0 109.287 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.3 t0 -94.51 -56.06 2.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 109.355 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.1 p -110.47 134.65 52.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.15 . . . . 0.0 109.272 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.1 t -79.31 121.43 82.93 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 108.307 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 174.38 12.89 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.527 1.803 . . . . 0.0 111.023 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 36.0 tttt -84.17 170.98 13.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.439 1.087 . . . . 0.0 109.355 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 31.1 m -109.23 160.87 15.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 109.995 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.9 p -127.19 -176.08 3.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 109.989 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 47' ' ' LEU . . . . . 0.547 ' O ' HG11 ' A' ' 27' ' ' VAL . 65.4 mt -85.21 -22.48 28.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.264 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 48' ' ' LEU . . . . . 0.454 ' O ' HG12 ' A' ' 27' ' ' VAL . 61.1 tp -90.01 -64.26 1.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.318 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 1.2 t -97.39 153.62 3.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.276 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.434 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 24.2 mmtp -129.59 114.41 16.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.622 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 10.7 m-85 -103.22 114.17 28.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 111.017 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 42.2 t -115.28 123.83 71.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 0.0 109.332 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.4 m -110.4 159.84 17.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 108.28 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -150.37 144.74 25.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.523 1.139 . . . . 0.0 108.308 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 29.6 p-10 -101.59 46.66 0.93 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -137.54 151.56 48.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.1 . . . . 0.0 110.387 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -71.09 151.08 44.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.304 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 14.6 tttt 40.11 46.98 1.94 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.294 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 17.7 p -99.95 -47.38 5.04 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.087 . . . . 0.0 108.298 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 22.2 p-10 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 0.0 109.315 -179.984 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.1 mm? . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.4 mptt -105.36 125.08 50.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.261 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.805 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 74.2 m -101.58 140.56 35.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 108.333 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 32.8 mtpt -108.93 165.83 11.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.26 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 44.7 mttp . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.12 . . . . 0.0 109.307 179.97 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 94.8 p . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.012 -0.366 . . . . 0.0 110.012 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.2 tppt? -149.62 138.59 21.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 109.297 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.1 m -82.6 135.02 35.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 110.408 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.805 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 21.2 m -60.0 111.21 3.59 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 108.317 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 168.96 23.68 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.488 1.783 . . . . 0.0 111.027 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -46.58 129.75 11.09 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 109.263 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.56 -43.66 1.61 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.462 1.101 . . . . 0.0 110.982 179.938 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 4.9 mptt -108.16 139.99 42.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 0.76 . . . . 0.0 109.243 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.5 m-80 -143.88 17.55 1.79 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 27.9 mt -136.13 158.82 43.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 0.0 109.233 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.496 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 92.0 m -113.25 123.79 51.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 108.244 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.572 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -100.36 140.9 33.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 110.985 179.957 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.0 tttm -139.11 115.41 10.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.433 ' CG ' ' CG2' ' A' ' 49' ' ' VAL . 5.3 tmm? -102.44 131.03 49.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.498 1.124 . . . . 0.0 111.036 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.46 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 32.2 p90 -148.32 172.65 14.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 111.045 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.441 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.1 mpp? -90.01 130.04 36.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 111.028 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.666 HG13 ' O ' ' A' ' 27' ' ' VAL . 11.3 p -66.5 74.26 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.557 1.161 . . . . 0.0 109.317 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -169.91 -41.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.265 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.29 79.55 36.0 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 109.286 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 55.9 4.09 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.501 1.79 . . . . 0.0 111.059 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 14.1 t-80 -148.99 -46.27 0.14 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.625 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 65.2 t -103.81 106.31 52.06 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.293 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 33' ' ' PRO . . . . . 0.445 ' HG2' ' NE ' ' A' ' 36' ' ' ARG . 18.3 Cg_endo -75.01 -178.32 4.09 Favored 'Trans proline' 0 C--N 1.361 1.204 0 O-C-N 124.491 1.785 . . . . 0.0 110.99 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 47.4 t -122.37 -52.63 2.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.535 1.147 . . . . 0.0 109.317 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.487 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 77.3 mttt -126.02 156.42 39.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.487 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 9.3 mtm180 -161.25 129.11 4.25 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.475 1.109 . . . . 0.0 110.294 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.422 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -164.93 -165.44 22.23 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.437 1.086 . . . . 0.0 110.985 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.607 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 6.2 m -93.89 165.35 12.71 Favored 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 108.346 -0.983 . . . . 0.0 108.346 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.6 tt -166.63 158.24 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 11.1 p-10 -103.7 -54.82 2.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 17.7 m -109.06 124.87 66.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.343 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 32.9 t -71.28 122.42 87.0 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 108.329 -179.966 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 174.07 13.42 Favored 'Trans proline' 0 C--N 1.359 1.132 0 O-C-N 124.568 1.825 . . . . 0.0 110.995 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 57.1 tttt -81.48 166.36 20.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 109.314 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 5.2 m -109.89 167.21 10.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.464 1.102 . . . . 0.0 110.03 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 46' ' ' SER . . . . . 0.404 ' OG ' HG12 ' A' ' 49' ' ' VAL . 60.5 p -128.9 -177.29 4.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.097 . . . . 0.0 110.0 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 65.0 mt -83.88 -9.28 58.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.105 . . . . 0.0 109.279 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 48' ' ' LEU . . . . . 0.434 ' O ' HG12 ' A' ' 27' ' ' VAL . 54.8 tp -105.6 -68.77 0.85 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 109.274 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.433 ' CG2' ' CG ' ' A' ' 24' ' ' MET . 7.8 p -90.0 147.82 4.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.278 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.46 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 43.7 tttp -126.63 116.39 20.93 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.323 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 12.1 m-85 -103.56 97.0 7.11 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 110.98 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 25.0 t -97.09 127.17 49.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 5.5 m -113.58 151.21 31.95 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 108.268 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -144.54 150.02 36.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 108.323 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.8 p-10 -106.4 49.46 0.8 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.308 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -135.14 152.33 51.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.572 1.17 . . . . 0.0 110.39 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 44.4 m-20 -69.77 142.28 53.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 53.0 mtpt 44.51 50.52 8.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.322 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.406 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 13.7 p -99.26 -47.63 5.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 108.246 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.496 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 30.0 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.302 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.1 mp . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 19.4 ptmt -110.64 126.67 54.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.319 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.813 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 60.8 m -116.88 145.46 43.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.11 . . . . 0.0 108.304 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 42.8 mtmt -97.95 146.06 25.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 109.32 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 51.3 mttp . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 109.28 -179.969 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 82.2 p . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.018 -0.364 . . . . 0.0 110.018 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 47.3 tttp -153.47 145.72 23.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.29 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 33.3 m -81.51 124.28 29.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 110.396 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.813 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 23.6 m -48.24 118.17 6.39 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 108.35 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 160.97 39.48 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.535 1.808 . . . . 0.0 110.988 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -40.03 131.53 1.97 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.454 1.096 . . . . 0.0 109.302 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 117.33 -44.26 1.48 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.485 1.116 . . . . 0.0 111.007 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 6.7 mptt -111.7 139.82 46.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 0.774 . . . . 0.0 109.27 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 88.6 m-20 -140.16 14.2 2.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.558 1.161 . . . . 0.0 109.291 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 14.1 mt -136.5 158.72 43.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 109.281 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.481 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 8.9 m -110.1 126.11 53.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 108.273 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.549 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -106.75 141.51 37.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 111.039 179.957 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 20.3 tttt -140.9 110.22 6.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.309 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.481 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 13.7 tmm? -99.92 135.18 41.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 110.995 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.434 ' HA ' HG23 ' A' ' 34' ' ' VAL . 44.8 p90 -140.02 173.57 11.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 111.001 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.519 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -91.68 133.65 35.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 111.007 -179.973 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.434 ' O ' HG12 ' A' ' 27' ' ' VAL . 68.9 t -67.95 74.98 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.143 . . . . 0.0 109.309 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.405 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -171.66 -40.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.442 1.089 . . . . 0.0 109.327 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.15 78.11 33.43 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.333 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 55.72 4.06 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.519 1.799 . . . . 0.0 111.021 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 14.5 t-80 -149.08 -47.92 0.14 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.443 1.089 . . . . 0.0 109.621 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 62.1 t -100.14 118.37 61.56 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 0.0 109.301 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -179.66 5.2 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.495 1.787 . . . . 0.0 111.029 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.519 HG21 ' SD ' ' A' ' 26' ' ' MET . 38.2 t -126.61 -60.78 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 7.0 mtpm? -120.92 140.01 52.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 24.1 mtp180 -143.92 124.39 13.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 110.254 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -158.32 -163.17 12.49 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.494 1.121 . . . . 0.0 110.99 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 48.9 m -97.47 165.19 12.12 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.307 -0.997 . . . . 0.0 108.307 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.7 tt -163.42 155.17 2.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 48.1 t0 -99.95 -55.0 2.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.262 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.6 p -109.64 124.97 66.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.294 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 44.2 t -72.04 115.37 37.78 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 108.295 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 173.73 14.0 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.46 1.769 . . . . 0.0 110.989 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 13.3 ttpp -81.04 172.47 13.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.348 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.2 m -109.96 162.68 14.29 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.027 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.4 p -125.49 -177.12 3.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 110.022 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.3 mt -85.1 -17.54 37.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 1.097 . . . . 0.0 109.315 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -91.65 -67.47 0.85 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.441 1.088 . . . . 0.0 109.269 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 19.4 m -105.59 150.53 8.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 109.285 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 26.3 mtpt -124.65 119.6 29.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.551 1.157 . . . . 0.0 109.337 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.481 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 12.0 m-85 -102.41 93.03 4.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 110.986 -179.93 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 18.5 t -92.06 123.56 44.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.3 m -105.93 156.56 18.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 108.276 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.4 p -146.57 145.96 30.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 0.0 108.344 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.1 p-10 -103.89 44.24 1.03 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.098 . . . . 0.0 109.348 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -132.75 151.25 52.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 110.414 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.478 ' O ' ' HG2' ' A' ' 58' ' ' LYS . 74.1 m-20 -68.97 149.41 48.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.259 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.478 ' HG2' ' O ' ' A' ' 57' ' ' ASP . 0.0 OUTLIER 38.27 48.89 1.22 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.502 1.126 . . . . 0.0 109.323 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 19.7 p -100.19 -44.57 5.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 0.0 108.283 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.481 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 14.7 p-10 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.27 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.4 mp . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.7 ttpm? -112.5 125.71 54.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.307 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.923 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 8.9 m -119.34 147.57 44.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 108.282 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 23.4 mttp -99.84 154.09 18.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.336 179.941 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 7.0 mmtp . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 179.997 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 22.9 p . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.949 -0.389 . . . . 0.0 109.949 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 55.2 tptt -152.35 142.13 21.97 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 32.4 m -80.83 124.76 29.35 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 110.388 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.923 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 53.0 m -49.97 117.87 8.08 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.133 . . . . 0.0 108.335 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 164.76 32.72 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.523 1.802 . . . . 0.0 110.974 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -41.82 130.92 3.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.244 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.35 -44.29 1.49 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.54 1.15 . . . . 0.0 110.984 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.414 ' CB ' ' HB3' ' A' ' 38' ' ' CYS . 41.0 mmtt -103.86 132.23 50.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.48 0.753 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 26.9 m-80 -134.03 9.85 3.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 17.0 mt -137.88 159.38 42.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 11.6 m -112.53 129.46 56.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 108.262 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.451 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.9 OUTLIER -110.82 140.56 45.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 111.028 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 9.7 ptmt -140.8 109.79 6.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.461 1.101 . . . . 0.0 109.294 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.484 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 28.5 ttp -101.61 139.79 36.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.955 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.642 ' CE2' ' HB3' ' A' ' 50' ' ' LYS . 12.1 p90 -139.14 165.03 28.24 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 0.0 110.994 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.449 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -89.87 132.21 35.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 0.0 110.979 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.489 ' O ' HG12 ' A' ' 27' ' ' VAL . 69.8 t -66.11 73.75 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.282 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.07 -41.81 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.544 1.153 . . . . 0.0 109.304 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.57 79.42 21.99 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 0.0 109.306 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 58.45 4.88 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.538 1.81 . . . . 0.0 111.012 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 12.8 t-80 -154.06 -47.83 0.09 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.103 . . . . 0.0 109.636 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 38.9 t -104.39 127.45 29.03 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.286 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -177.19 3.3 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.488 1.783 . . . . 0.0 110.956 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.428 HG21 ' SD ' ' A' ' 26' ' ' MET . 96.3 t -127.56 -48.82 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.428 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 26.1 mtpt -133.45 136.79 45.39 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.525 1.141 . . . . 0.0 109.307 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.428 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 6.1 mtp180 -142.45 118.88 10.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 110.262 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -155.27 -164.8 13.44 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.519 1.137 . . . . 0.0 110.968 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.414 ' HB3' ' CB ' ' A' ' 18' ' ' LYS . 68.8 m -95.19 168.59 10.65 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.315 -0.995 . . . . 0.0 108.315 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.4 tt -166.47 159.52 0.96 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.441 1.088 . . . . 0.0 109.295 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.7 t0 -106.33 -51.54 2.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.5 m -110.11 125.7 67.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 40.7 t -74.36 116.27 51.36 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 108.323 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 173.8 13.9 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.491 1.785 . . . . 0.0 111.016 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 75.0 tttt -85.76 161.0 19.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.164 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 29.1 m -92.53 160.46 15.04 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.126 . . . . 0.0 109.993 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.4 p -123.12 179.35 4.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 110.025 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 66.1 mt -85.74 -11.83 52.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.6 tt -96.12 -63.26 1.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.58 1.175 . . . . 0.0 109.337 179.93 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 21.3 m -105.68 166.62 3.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 109.357 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.642 ' HB3' ' CE2' ' A' ' 25' ' ' PHE . 7.6 tptt -132.39 116.83 17.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.484 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.0 m-85 -103.42 103.78 13.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.537 1.148 . . . . 0.0 110.992 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 82.9 t -106.66 124.28 62.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.552 1.158 . . . . 0.0 109.296 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 7.1 m -104.89 161.77 13.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 0.0 108.311 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.5 p -154.31 148.88 26.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 108.305 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 4.6 p30 -109.11 51.45 0.74 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.561 1.163 . . . . 0.0 109.284 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -141.59 151.07 42.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 110.433 179.943 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 -67.98 149.67 49.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 37.4 ttpt 40.2 48.51 2.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 15.6 p -100.42 -48.05 4.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 108.326 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 15.2 p-10 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.275 -179.986 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -134.63 129.06 34.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.084 . . . . 0.0 109.32 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.7 m -138.24 162.12 35.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 108.281 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 7.3 mtmp? -100.34 167.11 10.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 14.4 mtpp . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 179.981 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 92.2 p . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.996 -0.372 . . . . 0.0 109.996 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.0 ptmt -152.43 154.29 35.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 26.3 m -90.92 132.19 36.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 110.453 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 58.6 m -58.07 119.19 32.6 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 108.314 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.408 ' O ' ' C ' ' A' ' 16' ' ' ALA . 18.3 Cg_endo -75.01 158.78 41.96 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.534 1.807 . . . . 0.0 110.972 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.408 ' C ' ' O ' ' A' ' 15' ' ' PRO . . . -39.78 130.27 1.96 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.59 -43.84 1.58 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.5 1.125 . . . . 0.0 110.995 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.412 ' HB3' ' N ' ' A' ' 39' ' ' ILE . 6.8 mptt -110.11 135.21 51.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 0.747 . . . . 0.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 33.8 m-80 -138.18 12.75 2.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 35.6 mt -132.7 159.54 39.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 3.8 m -107.93 120.83 43.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 108.308 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.545 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -104.47 140.98 37.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.967 -179.957 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -140.05 109.67 6.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.547 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 7.1 tmm? -99.94 138.22 37.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 111.019 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.555 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 10.7 p90 -150.03 168.75 22.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 111.038 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.565 ' SD ' HG21 ' A' ' 34' ' ' VAL . 2.0 mpp? -91.84 126.41 36.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 111.004 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.49 ' CG2' ' HB2' ' A' ' 50' ' ' LYS . 96.4 t -69.01 78.08 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 109.271 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -176.04 -38.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.331 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.73 79.58 23.39 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 58.71 4.97 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.482 1.78 . . . . 0.0 111.036 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 15.0 t-80 -152.67 -47.29 0.1 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.125 . . . . 0.0 109.632 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 61.2 t -100.11 118.14 62.0 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 176.23 10.18 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.487 1.783 . . . . 0.0 110.995 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.565 HG21 ' SD ' ' A' ' 26' ' ' MET . 74.3 t -115.59 -61.9 2.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.49 ' HG3' HG12 ' A' ' 34' ' ' VAL . 24.8 mtpp -141.22 147.8 38.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 109.265 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 60.0 mtt180 -147.12 127.51 14.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 110.328 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.42 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -163.46 -158.47 9.91 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.47 1.106 . . . . 0.0 111.004 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 69.7 m -99.42 163.97 12.3 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.274 -1.01 . . . . 0.0 108.274 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.412 ' N ' ' HB3' ' A' ' 18' ' ' LYS . 5.4 tt -159.15 160.15 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 38.2 t0 -96.32 -57.14 2.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.2 p -115.55 137.59 48.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 20.8 t -79.28 118.0 70.07 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 108.296 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 168.92 23.74 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.453 1.765 . . . . 0.0 110.948 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 10.1 tptm -78.75 149.95 32.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 109.297 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 14.2 m -89.39 162.22 15.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.012 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 91.0 p -124.73 -177.49 3.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.999 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.6 mt -84.52 -20.77 31.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 2.1 tt -91.05 -65.46 1.01 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.33 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.416 ' CG1' ' CG ' ' A' ' 24' ' ' MET . 16.6 t -95.72 161.12 2.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.555 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 61.7 tttt -135.7 115.51 13.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.254 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.547 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 49.0 m-85 -106.93 94.81 5.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 0.0 110.986 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 40.4 t -97.39 126.16 50.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.8 m -111.61 160.74 16.93 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.473 1.108 . . . . 0.0 108.314 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -149.68 147.25 27.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 108.278 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 36.1 p-10 -104.44 47.87 0.86 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.464 1.103 . . . . 0.0 109.277 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -138.94 153.65 48.25 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.385 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.427 ' O ' ' C ' ' A' ' 58' ' ' LYS . 80.5 m-20 -71.56 153.29 42.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.491 1.12 . . . . 0.0 109.309 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.427 ' C ' ' O ' ' A' ' 57' ' ' ASP . 58.2 pttt 37.84 47.22 0.84 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 16.1 p -100.35 -48.78 4.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 108.311 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 15.9 p-10 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.316 179.981 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 1' ' ' LEU . . . . . 0.42 ' CD1' ' O ' ' A' ' 14' ' ' CYS . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.2 tppt? -102.76 102.89 13.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.304 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.813 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 73.9 m -108.44 137.07 47.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 108.293 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 35.3 mtmt -97.5 150.11 21.43 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.427 1.079 . . . . 0.0 109.297 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.285 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 95.6 p . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.004 -0.369 . . . . 0.0 110.004 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 28.3 tptp -161.88 141.74 10.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 109.342 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.7 m -84.57 120.1 25.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 110.372 -179.911 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.813 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 50.1 m -46.2 121.17 5.94 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 108.279 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 178.38 7.34 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.486 1.782 . . . . 0.0 111.031 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -53.47 130.7 36.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 109.293 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.75 -43.86 1.59 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.513 1.133 . . . . 0.0 110.998 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.54 133.36 54.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 0.79 . . . . 0.0 109.309 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 88.5 m-20 -134.97 9.7 3.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.1 . . . . 0.0 109.291 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 14.2 mt -134.29 159.65 40.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.109 . . . . 0.0 109.263 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.451 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 8.6 m -105.73 137.49 43.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 108.355 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.596 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -117.44 140.27 49.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 111.004 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.596 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 0.0 OUTLIER -137.7 115.52 11.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 109.311 179.969 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.476 ' CG ' ' CG2' ' A' ' 49' ' ' VAL . 3.5 tmm? -101.55 130.76 47.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.558 1.161 . . . . 0.0 111.02 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.596 ' CZ ' ' HB2' ' A' ' 23' ' ' LYS . 10.3 m-85 -131.28 172.24 12.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 111.0 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.509 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -109.84 127.71 54.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.112 . . . . 0.0 111.014 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.407 ' O ' HG12 ' A' ' 27' ' ' VAL . 71.5 t -65.63 76.16 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.43 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -173.58 -39.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.336 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -125.66 75.55 70.13 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 59.38 5.13 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.499 1.789 . . . . 0.0 111.007 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 70.7 t60 -152.5 -45.86 0.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.636 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 61.8 t -99.81 126.96 35.17 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.257 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 162.09 37.75 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.517 1.798 . . . . 0.0 111.025 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.509 HG21 ' SD ' ' A' ' 26' ' ' MET . 61.9 t -107.34 -58.65 3.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.276 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.523 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 61.8 mttp -137.79 160.33 39.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.277 -179.952 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.523 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 14.6 mtm180 -161.83 126.93 3.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.338 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.447 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -160.39 -155.27 7.69 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.506 1.129 . . . . 0.0 111.011 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 52.4 m -102.26 163.22 12.36 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.288 -1.004 . . . . 0.0 108.288 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 6.5 tt -159.2 157.98 2.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 109.339 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 48.4 t0 -100.38 -55.16 2.68 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.52 1.138 . . . . 0.0 109.336 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 73.2 t -112.43 128.85 68.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.7 t -78.78 116.6 60.97 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 108.293 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -178.1 3.93 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.475 1.776 . . . . 0.0 111.006 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 25.1 tttt -88.59 175.44 7.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.361 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 17.4 m -109.97 168.07 9.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 110.011 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 100.0 p -137.22 -179.69 5.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 109.99 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -85.36 -7.56 58.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 58.2 tp -100.65 -67.15 0.87 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.476 ' CG2' ' CG ' ' A' ' 24' ' ' MET . 14.2 p -107.38 138.45 33.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.12 . . . . 0.0 109.3 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 36.2 ttmt -109.03 117.13 33.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.108 . . . . 0.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.403 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 10.5 m-85 -106.81 106.14 16.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 0.0 110.986 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 40.2 t -110.22 137.51 42.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.0 m -120.48 160.43 23.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 108.316 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -146.87 162.9 37.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 108.25 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 7.1 p30 -123.97 39.26 4.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.14 . . . . 0.0 109.268 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.2 p -130.82 152.18 50.44 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 110.424 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 58' ' ' LYS . 64.3 m-20 -64.71 147.87 52.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 57' ' ' ASP . 0.3 OUTLIER 40.13 53.04 2.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.292 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 21.5 p -100.25 -49.39 4.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 108.305 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.451 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 25.1 p-10 . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 109.269 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 1' ' ' LEU . . . . . 0.424 ' O ' HG23 ' A' ' 13' ' ' THR . 15.8 mt . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 61.4 tttt -115.73 104.85 12.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 1.141 . . . . 0.0 109.273 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.6 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 4.5 m -110.23 151.38 27.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 108.291 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 40.0 mtpt -97.01 156.11 16.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.574 1.171 . . . . 0.0 109.264 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.311 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 86.1 p . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.022 -0.362 . . . . 0.0 110.022 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 54.3 tptt -151.77 151.43 31.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 109.352 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.424 HG23 ' O ' ' A' ' 1' ' ' LEU . 99.8 m -87.78 120.95 29.62 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.473 1.108 . . . . 0.0 110.394 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.6 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 66.9 m -46.69 116.76 4.02 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 108.312 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 167.62 26.61 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.491 1.785 . . . . 0.0 110.975 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -40.59 133.3 2.0 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 109.295 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.67 -43.39 1.68 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.53 1.144 . . . . 0.0 110.992 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.462 ' CB ' ' HB3' ' A' ' 38' ' ' CYS . 0.2 OUTLIER -118.75 132.59 56.15 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 0.783 . . . . 0.0 109.317 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 3.2 m120 -130.95 7.51 4.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.341 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.0 mt -131.71 160.0 36.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.145 . . . . 0.0 109.251 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 3.6 m -108.1 129.41 55.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 108.292 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.614 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -110.2 139.5 45.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 110.994 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 11.0 tmtt? -140.19 111.95 7.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.54 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 6.3 tmm? -100.04 139.71 35.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.975 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.654 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 28.2 p90 -149.78 160.19 43.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.626 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -89.73 124.81 34.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 111.002 179.951 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 98.4 t -67.94 77.17 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -172.42 -39.42 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.313 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.16 80.01 19.31 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 59.59 5.19 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.477 1.777 . . . . 0.0 110.998 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 13.7 t-80 -153.86 -47.32 0.09 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 109.637 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 47.5 t -102.14 124.62 39.26 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -176.5 2.9 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.476 1.777 . . . . 0.0 110.992 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.626 HG21 ' SD ' ' A' ' 26' ' ' MET . 91.6 t -123.36 -56.9 2.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 94.2 mttt -143.85 158.97 43.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 109.279 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -158.25 122.02 4.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 110.336 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.483 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -158.94 -160.12 10.14 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.472 1.108 . . . . 0.0 111.0 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.462 ' HB3' ' CB ' ' A' ' 18' ' ' LYS . 66.6 m -100.04 160.93 13.94 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.324 -0.991 . . . . 0.0 108.324 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 5.1 tt -155.62 159.39 2.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 109.344 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 48.3 t0 -99.52 -52.97 3.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.339 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.2 p -115.55 137.52 48.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 109.307 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 38.4 t -81.64 116.84 65.52 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 108.263 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 176.69 9.59 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.52 1.8 . . . . 0.0 110.992 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 14.6 tptp -87.18 154.86 20.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.7 m -93.69 160.36 14.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 110.021 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 97.2 p -121.37 -176.06 3.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.125 . . . . 0.0 109.999 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.8 mp -84.98 -22.29 29.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.304 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 64.5 tp -90.58 -65.32 1.03 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.435 ' CG1' ' CG ' ' A' ' 24' ' ' MET . 16.6 t -98.0 158.99 3.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.654 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 6.3 ttmt -136.62 117.21 13.87 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.562 1.164 . . . . 0.0 109.313 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.54 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 57.9 m-85 -104.99 98.18 7.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.994 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 36.8 t -94.88 126.08 47.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.334 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.6 m -107.58 161.7 14.61 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.508 1.13 . . . . 0.0 108.291 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -157.8 151.4 23.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 108.28 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 31.1 p30 -112.09 41.5 1.95 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.53 1.143 . . . . 0.0 109.315 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -129.61 156.15 44.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 110.413 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 58' ' ' LYS . 66.7 m-20 -70.38 150.05 46.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 57' ' ' ASP . 77.9 tttt 40.13 46.67 1.9 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.4 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 14.8 p -100.02 -48.57 4.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.168 . . . . 0.0 108.268 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.4 ' N ' ' SG ' ' A' ' 59' ' ' CYS . 8.8 p-10 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 1' ' ' LEU . . . . . 1.03 ' H3 ' HD22 ' A' ' 1' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -142.1 117.16 10.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.505 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 7.9 m -120.94 156.41 32.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 108.313 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 54.4 mtmt -106.42 164.83 11.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.282 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' LYS . . . . . 0.659 ' O ' ' NH2' ' A' ' 36' ' ' ARG . 23.4 mttm . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 61.2 p . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.008 -0.367 . . . . 0.0 110.008 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 42.7 tptt -137.81 123.81 20.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.26 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 49.5 m -81.68 139.06 35.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.135 . . . . 0.0 110.356 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.505 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 53.8 m -79.65 115.2 51.87 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 108.317 179.933 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 164.88 32.43 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.476 1.777 . . . . 0.0 111.01 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -47.68 130.97 14.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 109.284 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.27 -43.85 1.6 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.519 1.137 . . . . 0.0 110.99 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.0 mttt -105.72 129.01 54.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.556 0.797 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 16.0 m120 -135.81 10.99 3.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.294 -179.968 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 11.6 mt -126.96 156.3 41.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 109.246 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.401 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 19.0 m -108.37 133.45 52.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 108.324 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.537 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -114.02 141.19 47.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.108 . . . . 0.0 110.972 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.3 ptpt -140.69 109.87 6.19 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.491 ' HB2' ' CE2' ' A' ' 51' ' ' TYR . 2.6 ttp -100.08 138.84 36.59 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 110.961 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.53 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 33.1 p90 -149.68 174.86 12.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.426 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.99 129.14 37.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 110.998 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 84.1 t -66.63 75.35 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.284 -179.952 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.426 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -170.58 -41.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.262 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.86 79.55 24.45 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.088 . . . . 0.0 109.262 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 58.41 4.85 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.472 1.775 . . . . 0.0 111.034 179.923 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 15.0 t-80 -152.33 -47.19 0.1 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.564 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.3 t -100.23 114.75 65.82 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.321 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -178.44 4.16 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.48 1.779 . . . . 0.0 110.988 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 51.3 t -127.4 -54.5 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.341 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 15.7 mtmm -130.52 146.9 52.14 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.659 ' NH2' ' O ' ' A' ' 5' ' ' LYS . 4.1 mtm180 -152.18 127.94 10.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.262 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -163.63 -162.04 13.85 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.484 1.115 . . . . 0.0 111.03 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 86.8 m -94.7 167.62 11.34 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.254 -1.017 . . . . 0.0 108.254 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 5.5 tt -165.25 158.26 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 109.281 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 5.9 p-10 -104.26 -51.31 3.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.3 p -112.18 126.46 69.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 109.287 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.6 t -75.7 116.17 52.73 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 108.303 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 163.36 35.47 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.52 1.8 . . . . 0.0 111.018 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 54.4 tttt -73.68 167.2 21.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.342 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 5.1 m -106.81 164.66 11.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.455 1.097 . . . . 0.0 109.966 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 46' ' ' SER . . . . . 0.535 ' OG ' HG12 ' A' ' 49' ' ' VAL . 3.2 p -127.69 -178.44 4.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 109.992 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.8 mp -83.85 -19.7 34.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.273 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 3.8 tt -90.44 -65.89 0.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.151 . . . . 0.0 109.348 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.535 HG12 ' OG ' ' A' ' 46' ' ' SER . 9.4 p -99.05 163.22 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.297 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.53 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 21.2 mttt -137.76 123.96 20.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.254 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.491 ' CE2' ' HB2' ' A' ' 24' ' ' MET . 12.5 m-85 -113.32 96.63 6.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 111.014 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 53.2 t -95.21 126.97 47.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 2.9 m -112.4 160.94 17.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 108.353 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -150.36 150.62 31.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 108.305 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 11.2 p-10 -106.99 43.12 1.19 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 109.293 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -133.39 150.91 51.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 110.453 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -72.02 148.95 45.37 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 51.5 mtmt 42.39 46.17 3.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 20.0 p -98.95 -47.05 5.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 108.329 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.401 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 22.9 p-10 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.307 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 1' ' ' LEU . . . . . 0.433 ' CD1' HG23 ' A' ' 13' ' ' THR . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 33.4 mtmm -112.46 105.21 13.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.802 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 86.6 m -103.7 139.03 39.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 108.34 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.75 152.49 20.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.309 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 36.9 mttp . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 109.304 -179.979 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 11.3 p . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.023 -0.362 . . . . 0.0 110.023 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 61.4 tttt -143.6 129.36 19.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.125 . . . . 0.0 109.353 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.433 HG23 ' CD1' ' A' ' 1' ' ' LEU . 1.1 m -82.37 127.01 32.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 110.429 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.802 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 63.3 m -57.92 119.77 36.9 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 0.0 108.329 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 161.26 39.04 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.518 1.799 . . . . 0.0 111.001 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -42.14 130.62 3.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.277 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.55 -44.12 1.52 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.517 1.136 . . . . 0.0 110.991 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 15.9 mtmm -109.84 139.51 44.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 0.753 . . . . 0.0 109.322 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.2 m-80 -144.12 17.09 1.74 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.112 . . . . 0.0 109.294 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 35.0 mt -133.05 156.05 48.08 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.503 1.127 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.405 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 61.3 m -108.46 129.68 55.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.133 . . . . 0.0 108.291 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.515 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -110.72 142.04 43.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.971 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -141.21 105.94 4.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.503 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 11.7 tmm? -99.84 139.08 36.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.547 1.154 . . . . 0.0 110.997 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.51 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 4.2 p90 -143.71 165.55 27.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 110.995 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.615 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -89.97 138.31 31.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 110.979 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.645 HG13 ' O ' ' A' ' 27' ' ' VAL . 11.4 p -67.1 72.6 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -171.17 -42.56 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.56 1.162 . . . . 0.0 109.26 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -122.73 79.36 48.62 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.31 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -0.42 9.95 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.501 1.79 . . . . 0.0 111.017 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 12.7 t-80 -84.43 -53.22 5.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.593 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.435 ' HA ' ' HD3' ' A' ' 33' ' ' PRO . 30.5 t -100.39 132.13 22.94 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.501 1.126 . . . . 0.0 109.341 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 33' ' ' PRO . . . . . 0.435 ' HD3' ' HA ' ' A' ' 32' ' ' VAL . 18.4 Cg_endo -74.95 -171.88 1.1 Allowed 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.546 1.814 . . . . 0.0 110.978 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.615 HG21 ' SD ' ' A' ' 26' ' ' MET . 72.1 t -129.42 -65.45 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.521 ' HG3' HG12 ' A' ' 34' ' ' VAL . 6.0 mtpm? -129.17 124.75 35.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 44.3 mtm180 -129.79 133.21 46.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 110.274 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.424 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -166.26 -159.86 12.7 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.477 1.111 . . . . 0.0 110.952 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.411 ' SG ' ' HB2' ' A' ' 3' ' ' CYS . 51.3 m -95.88 166.6 11.71 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.287 -1.005 . . . . 0.0 108.287 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 5.8 tt -166.36 156.5 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.321 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.4 t0 -101.81 -55.61 2.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.575 1.172 . . . . 0.0 109.335 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 62.0 t -109.02 124.78 65.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 37.2 t -74.86 117.92 66.36 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.098 . . . . 0.0 108.312 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 171.0 19.17 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.484 1.781 . . . . 0.0 111.006 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 78.8 tttt -81.64 157.72 24.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 11.5 m -93.74 162.12 14.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.985 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 67.6 p -130.16 -177.29 4.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.982 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.9 mt -85.02 -13.12 51.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 25.5 tp -93.0 -68.3 0.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.087 . . . . 0.0 109.293 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 14.3 m -106.72 151.29 8.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.56 1.163 . . . . 0.0 109.305 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.51 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 61.3 mttm -120.15 118.15 29.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.233 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.503 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.5 m-85 -105.42 96.43 6.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 0.0 110.986 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 55.4 t -100.34 124.35 53.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 109.266 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.3 m -111.03 159.22 17.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 108.288 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -149.66 148.44 29.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 108.264 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.6 p-10 -102.22 48.32 0.88 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 109.273 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -138.57 152.49 48.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.408 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.407 ' O ' ' C ' ' A' ' 58' ' ' LYS . 69.3 m-20 -73.15 151.78 41.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 57' ' ' ASP . 22.3 pttp 39.67 45.71 1.44 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.451 1.095 . . . . 0.0 109.308 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 14.8 p -100.57 -42.38 6.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 108.287 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.405 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 15.0 p-10 . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.501 1.126 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.6 mm? . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 93.0 mttt -106.83 104.88 14.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.339 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.955 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 3.9 m -103.74 146.94 27.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 108.342 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 28.4 mtmt -115.2 171.28 7.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 109.304 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 78.3 p . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.022 -0.362 . . . . 0.0 110.022 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 51.0 tttp -164.54 140.57 5.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 109.308 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 69.0 m -85.65 123.06 30.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 110.371 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.955 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 55.2 m -46.04 108.55 0.83 Allowed Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.128 . . . . 0.0 108.308 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.07 172.29 16.64 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.446 1.761 . . . . 0.0 110.96 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -40.3 131.57 2.11 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.27 -43.36 1.7 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.535 1.147 . . . . 0.0 110.985 179.954 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.489 ' CB ' ' HB3' ' A' ' 38' ' ' CYS . 2.1 mptp? -116.91 133.99 55.32 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.455 0.738 . . . . 0.0 109.285 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 25.0 m-80 -131.23 7.28 4.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.254 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.0 mt -136.26 159.98 40.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 5.1 m -111.31 120.36 41.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.518 1.136 . . . . 0.0 108.315 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.408 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 1.2 p90 -101.37 139.92 36.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.981 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 11.6 tttt -138.28 112.89 8.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.293 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.431 ' CG ' ' CG2' ' A' ' 49' ' ' VAL . 9.0 tmm? -100.11 140.08 34.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 111.006 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.563 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 37.5 p90 -149.84 178.81 8.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 111.026 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.483 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -91.1 128.52 36.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.986 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 83.6 t -66.43 75.27 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.262 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.431 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -172.65 -40.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.455 1.097 . . . . 0.0 109.308 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -123.92 81.78 56.06 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.287 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 56.82 4.38 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.48 1.779 . . . . 0.0 111.007 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 17.7 t-80 -148.99 -45.83 0.14 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 109.596 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 57.4 t -99.38 109.89 56.41 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 178.24 7.53 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.541 1.811 . . . . 0.0 110.962 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.483 HG21 ' SD ' ' A' ' 26' ' ' MET . 30.7 t -126.18 -46.22 1.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.442 1.089 . . . . 0.0 109.328 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.404 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 60.6 mttm -134.3 139.27 45.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.14 . . . . 0.0 109.274 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.404 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 2.5 mtt180 -143.04 116.33 9.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.306 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -153.12 -166.12 14.15 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.502 1.126 . . . . 0.0 111.008 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.489 ' HB3' ' CB ' ' A' ' 18' ' ' LYS . 23.0 m -95.24 165.67 12.28 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.3 tt -160.28 156.0 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.314 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 9.9 p-10 -93.67 -51.23 5.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.311 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 8.8 p -121.79 142.18 39.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 109.31 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.0 t -79.55 117.03 65.02 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 108.298 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 167.83 26.17 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.469 1.773 . . . . 0.0 110.95 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -76.15 155.27 34.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.127 . . . . 0.0 109.27 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.3 m -98.0 166.37 11.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 0.0 109.976 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 78.6 p -128.57 -177.61 4.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.973 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -85.2 -19.62 31.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 3.8 tt -89.92 -65.19 1.04 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.125 . . . . 0.0 109.322 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.431 ' CG2' ' CG ' ' A' ' 24' ' ' MET . 11.1 p -102.12 161.29 3.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.563 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 19.6 mttt -135.33 128.5 31.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.13 . . . . 0.0 109.277 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 15.1 m-85 -113.89 93.21 4.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.96 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 17.3 t -90.01 120.85 39.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.137 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.1 m -109.13 151.25 26.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 108.292 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -152.57 162.92 40.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 108.249 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 2.9 p-10 -119.56 53.81 1.03 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 0.0 109.319 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -137.78 162.71 33.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 110.391 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 71.0 m-20 -72.28 145.81 47.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 83.1 tttt 40.25 48.28 2.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.128 . . . . 0.0 109.305 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -100.15 -43.84 6.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 108.368 179.935 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 14.1 p-10 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 179.983 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 1' ' ' LEU . . . . . 0.437 HD22 ' O ' ' A' ' 19' ' ' ASN . 3.3 mp . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 17.2 ptpt -113.07 124.39 52.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.56 1.162 . . . . 0.0 109.325 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.934 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 37.5 m -103.01 142.88 33.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 108.299 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 42.7 mtmt -111.71 172.26 7.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.288 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 72.4 p . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.004 -0.369 . . . . 0.0 110.004 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 56.2 tptt -146.58 135.92 22.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 109.319 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 31.1 m -82.56 124.68 30.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 110.384 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.934 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 5.3 m -50.0 106.76 0.67 Allowed Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.438 1.087 . . . . 0.0 108.319 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 175.15 11.63 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.496 1.788 . . . . 0.0 111.023 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -49.08 130.29 18.57 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 109.274 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.18 -44.21 1.53 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.457 1.098 . . . . 0.0 110.989 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 6.6 mptt -108.27 132.57 53.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.565 0.803 . . . . 0.0 109.311 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' ASN . . . . . 0.437 ' O ' HD22 ' A' ' 1' ' ' LEU . 15.9 m120 -135.28 10.94 3.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.306 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.3 mt -134.5 160.92 36.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.31 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.447 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 62.2 m -114.05 125.38 53.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 108.28 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.601 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -101.1 141.23 34.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.478 1.111 . . . . 0.0 110.964 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.1 tmmm? -136.4 121.8 19.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.427 ' HG2' ' CG2' ' A' ' 49' ' ' VAL . 2.3 ttm -106.85 129.7 54.65 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 111.039 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.472 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 32.6 p90 -145.01 175.67 10.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.549 1.156 . . . . 0.0 110.983 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.433 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.25 127.53 36.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 111.029 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.493 HG22 ' HB2' ' A' ' 50' ' ' LYS . 96.1 t -66.1 75.05 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.28 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.433 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -171.79 -40.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -126.83 82.31 67.76 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 54.1 3.55 Favored 'Trans proline' 0 C--N 1.359 1.101 0 O-C-N 124.512 1.796 . . . . 0.0 110.986 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 17.7 t-80 -143.81 -44.9 0.27 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.573 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 87.0 t -99.53 108.86 52.86 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 109.3 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -179.83 5.38 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.496 1.787 . . . . 0.0 110.971 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 36.9 t -130.99 -50.83 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.308 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.47 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 53.7 mttp -129.04 157.77 40.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.293 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.47 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 28.0 mtm180 -160.6 130.21 5.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 110.324 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.445 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -163.91 -173.19 32.3 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.5 1.125 . . . . 0.0 110.979 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 38' ' ' CYS . . . . . 0.52 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 4.1 m -89.74 163.57 15.03 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.7 tt -161.9 160.89 1.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.291 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 32.2 t0 -104.91 -53.97 2.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.341 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.4 m -114.76 125.35 72.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.123 . . . . 0.0 109.336 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 8.8 t -66.74 121.32 77.02 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.495 1.122 . . . . 0.0 108.263 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 173.47 14.46 Favored 'Trans proline' 0 C--N 1.361 1.222 0 O-C-N 124.486 1.782 . . . . 0.0 110.998 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.5 ttpt -77.19 163.68 26.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.266 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 5.2 m -109.21 162.2 14.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 1.167 . . . . 0.0 110.014 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 85.3 p -126.57 -179.25 4.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 110.061 179.929 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -84.93 -15.74 43.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.13 . . . . 0.0 109.27 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 60.2 tp -94.21 -65.75 0.96 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.294 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.427 ' CG2' ' HG2' ' A' ' 24' ' ' MET . 8.7 p -105.84 142.11 19.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.274 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.493 ' HB2' HG22 ' A' ' 27' ' ' VAL . 8.7 mttm -117.06 136.63 52.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.267 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 12.5 m-85 -118.87 98.84 6.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 110.984 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 37.3 t -98.89 128.78 50.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.28 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.8 m -113.65 149.81 34.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 108.299 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -141.77 148.97 39.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 108.313 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.0 p-10 -105.1 47.84 0.86 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.133 . . . . 0.0 109.279 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -131.16 153.82 49.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.115 . . . . 0.0 110.427 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 58' ' ' LYS . 16.5 m-20 -70.18 142.88 52.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.26 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 57' ' ' ASP . 5.2 mtmp? 40.4 51.61 2.85 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.479 1.112 . . . . 0.0 109.356 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 15.6 p -100.28 -41.59 7.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 108.308 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.447 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 19.6 p-10 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 90.9 mt . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.268 -0.641 . . . . 0.0 109.268 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.7 mptt -127.61 121.03 29.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.291 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.717 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 22.0 m -109.16 152.13 25.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.102 . . . . 0.0 108.3 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 36.4 mttp -100.63 160.1 14.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.301 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 24.1 mtpt . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.985 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 80.8 p . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.982 -0.377 . . . . 0.0 109.982 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.6 tppp? -129.85 126.21 37.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.115 . . . . 0.0 109.305 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 19.1 m -82.95 131.82 35.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.393 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.717 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.6 m -71.39 115.75 40.26 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 108.336 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -178.5 4.2 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.54 1.81 . . . . 0.0 110.986 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -56.51 129.83 42.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.46 -43.24 1.74 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.478 1.111 . . . . 0.0 110.988 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 4.4 mptt -106.12 127.52 53.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 0.754 . . . . 0.0 109.278 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 91.4 m-20 -136.44 11.83 3.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 109.31 179.94 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 16.5 mt -129.54 157.93 40.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.309 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 35.4 m -110.15 136.88 48.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 108.325 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.559 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -116.62 140.23 49.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 110.996 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.4 ptmt -140.9 111.58 6.96 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 -179.954 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.535 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 12.5 tmm? -104.43 144.01 32.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 111.044 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.426 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 4.1 p90 -143.88 165.14 28.55 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.555 1.159 . . . . 0.0 110.977 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.461 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -90.02 130.65 36.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 110.997 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.574 HG23 ' O ' ' A' ' 27' ' ' VAL . 35.1 m -66.09 74.48 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.53 -41.88 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.79 79.39 23.74 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 109.266 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 58.32 4.86 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.548 1.815 . . . . 0.0 111.02 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 54.4 t60 -153.25 -49.36 0.1 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.451 1.094 . . . . 0.0 109.638 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 40.5 t -100.53 126.36 36.03 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.469 1.106 . . . . 0.0 109.27 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 178.51 7.16 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.488 1.783 . . . . 0.0 111.01 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.461 HG21 ' SD ' ' A' ' 26' ' ' MET . 89.9 t -123.73 -59.74 2.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.437 ' HG3' HG12 ' A' ' 34' ' ' VAL . 45.6 mttm -125.36 150.28 47.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 22.7 mtm180 -156.38 127.14 6.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 110.275 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.415 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -164.07 -165.67 21.67 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.505 1.128 . . . . 0.0 111.035 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 80.9 m -91.64 167.72 12.0 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.29 -1.004 . . . . 0.0 108.29 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.1 tt -165.52 159.12 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.3 p-10 -105.93 -52.07 2.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.087 . . . . 0.0 109.332 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 39.3 t -110.95 124.87 68.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 34.4 t -70.23 117.67 56.71 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 108.299 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 174.79 12.18 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.517 1.798 . . . . 0.0 111.005 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.6 tttt -84.84 173.53 10.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 109.269 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 37.5 m -107.35 158.12 17.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.019 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.0 p -124.77 179.58 4.93 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 109.981 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.6 mt -85.43 -13.62 48.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 48' ' ' LEU . . . . . 0.506 ' O ' HG22 ' A' ' 27' ' ' VAL . 35.5 tp -93.14 -66.98 0.88 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 19.3 m -109.47 142.82 20.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.471 1.107 . . . . 0.0 109.329 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.426 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 77.2 mttt -108.81 126.18 52.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 0.0 109.309 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.535 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.2 m-85 -110.08 114.37 27.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.474 1.109 . . . . 0.0 110.975 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 74.9 t -119.08 126.07 75.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 109.282 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 2.2 m -109.25 158.07 18.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 108.304 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -145.36 147.04 31.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 108.284 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.0 p-10 -100.7 47.18 0.93 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.13 . . . . 0.0 109.273 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 56' ' ' THR . . . . . 0.406 ' O ' ' SG ' ' A' ' 59' ' ' CYS . 0.8 OUTLIER -139.34 149.02 43.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 110.402 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.407 ' O ' ' C ' ' A' ' 58' ' ' LYS . 62.9 m-20 -71.5 152.95 42.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.348 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 57' ' ' ASP . 76.5 tttt 39.93 45.3 1.54 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 109.323 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.406 ' SG ' ' O ' ' A' ' 56' ' ' THR . 16.3 p -100.51 -42.45 6.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 108.309 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 18.1 p-10 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 179.964 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.1 mp . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 41.2 pttt -118.01 120.89 39.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.571 1.169 . . . . 0.0 109.301 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.957 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 12.6 m -112.52 142.33 45.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 108.303 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 81.0 mttt -97.89 152.96 18.66 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 109.262 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 17.3 mmtt . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.28 179.962 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 79.4 p . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.973 -0.38 . . . . 0.0 109.973 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 53.1 tptt -149.1 146.59 27.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.288 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.2 m -84.09 127.67 34.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 110.369 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.957 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 61.3 m -52.41 112.94 3.79 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 108.322 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 166.31 29.47 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.467 1.772 . . . . 0.0 111.017 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -41.55 131.3 3.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.54 -43.81 1.6 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.55 1.156 . . . . 0.0 111.011 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -111.8 132.77 54.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 0.749 . . . . 0.0 109.284 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 28.3 m-80 -134.53 9.24 3.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.128 . . . . 0.0 109.363 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.7 mt -132.75 159.02 40.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 109.301 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.403 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 15.4 m -111.4 133.06 53.98 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 108.306 -179.948 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.453 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.9 OUTLIER -112.38 140.85 46.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 111.016 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 10.2 tmtt? -140.38 108.04 5.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.297 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.492 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 12.3 tmm? -99.73 136.21 39.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 111.006 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.425 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 22.7 p90 -147.2 178.95 7.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.153 . . . . 0.0 110.983 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.4 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.48 132.49 35.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 111.025 -179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.427 ' O ' HG12 ' A' ' 27' ' ' VAL . 73.7 t -67.95 74.64 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.281 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.4 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -173.03 -40.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.286 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -129.56 105.05 17.36 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.467 1.105 . . . . 0.0 109.31 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -15.34 20.72 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.474 1.776 . . . . 0.0 111.0 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 78.5 t60 -98.27 18.59 16.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.584 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 53.7 t -128.78 88.78 50.98 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.109 . . . . 0.0 109.332 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 149.69 37.3 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.522 1.801 . . . . 0.0 111.052 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 73.5 t -111.84 -60.92 2.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.123 . . . . 0.0 109.306 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 90.2 mttt -132.92 138.73 47.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.291 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 23.8 mtp180 -142.95 123.78 14.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.105 . . . . 0.0 110.327 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -162.12 -162.22 13.01 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.479 1.112 . . . . 0.0 111.013 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 44.5 m -94.11 169.88 9.93 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 5.1 tt -167.13 159.07 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.344 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 30.2 t0 -101.46 -55.47 2.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 0.0 109.289 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.3 p -110.47 130.6 63.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 109.248 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 45.3 t -79.67 117.21 66.07 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 108.319 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.0 177.64 8.32 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.464 1.771 . . . . 0.0 111.015 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.1 tttm -87.01 161.5 18.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.0 m -97.12 159.96 14.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.991 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 82.7 p -122.83 -176.88 3.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 110.022 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.4 mt -85.03 -16.67 39.96 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -93.06 -68.77 0.78 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.117 . . . . 0.0 109.325 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 18.3 m -103.15 154.26 5.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.522 1.139 . . . . 0.0 109.323 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.425 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 0.6 OUTLIER -126.65 122.07 33.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.492 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.9 m-85 -105.01 91.7 3.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 111.02 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 54.5 t -91.53 123.67 43.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.159 . . . . 0.0 109.258 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.9 m -107.11 158.45 17.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 108.27 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -148.89 148.07 29.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 108.283 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 4.9 p30 -107.98 49.82 0.8 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.338 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -138.21 157.07 47.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.387 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.464 ' O ' ' HG2' ' A' ' 58' ' ' LYS . 5.1 m-20 -71.06 147.82 48.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.464 ' HG2' ' O ' ' A' ' 57' ' ' ASP . 0.0 OUTLIER 38.37 48.52 1.21 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 109.246 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 18.2 p -96.05 -48.41 5.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 108.306 179.939 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.403 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 16.5 p-10 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 109.301 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 1' ' ' LEU . . . . . 0.501 HD13 ' CG ' ' A' ' 19' ' ' ASN . 86.2 mt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.62 115.23 26.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.097 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.668 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 59.5 m -105.39 151.28 24.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 108.338 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 60.0 mtpt -101.54 154.24 19.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 109.266 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' LYS . . . . . 0.618 ' O ' ' NH2' ' A' ' 36' ' ' ARG . 17.4 mmmt . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.278 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 69.6 p . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 110.0 -0.371 . . . . 0.0 110.0 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 55.4 tptt -145.59 130.32 18.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.482 1.114 . . . . 0.0 109.271 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.4 m -83.15 125.29 31.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.392 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.668 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 61.3 m -56.47 120.01 32.87 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 108.295 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 167.87 26.1 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.507 1.793 . . . . 0.0 110.996 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -42.42 132.12 3.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.94 -42.76 1.84 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.454 1.096 . . . . 0.0 111.017 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.96 139.1 51.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 0.769 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' ASN . . . . . 0.501 ' CG ' HD13 ' A' ' 1' ' ' LEU . 99.4 m-20 -145.96 18.63 1.43 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.9 mt -131.11 157.08 44.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.437 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 26.4 m -109.44 136.15 49.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 108.299 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.592 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -117.28 142.48 47.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 111.001 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.472 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 29.3 pttt -140.41 113.71 8.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 109.301 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.515 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 23.1 ttp -101.18 134.73 43.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.433 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 29.3 p90 -148.5 176.42 10.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 110.987 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.518 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -99.34 133.18 44.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 110.965 -179.968 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.618 HG13 ' O ' ' A' ' 27' ' ' VAL . 11.5 p -66.0 66.71 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.518 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -157.69 -42.69 0.07 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.309 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.37 79.8 20.75 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.315 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 59.83 5.34 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.485 1.782 . . . . 0.0 110.981 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 13.3 t-80 -159.17 -46.77 0.06 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.597 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 58.5 t -101.11 111.74 63.93 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.317 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 176.08 10.38 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.518 1.799 . . . . 0.0 111.009 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 48.1 t -116.12 -53.38 4.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.349 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 6.6 mtpm? -130.81 155.49 46.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.618 ' NH2' ' O ' ' A' ' 5' ' ' LYS . 10.8 mtm-85 -157.23 130.47 7.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 110.311 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.453 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -163.47 -166.68 22.71 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.523 1.139 . . . . 0.0 111.017 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 45.3 m -93.01 167.35 11.86 Favored 'General case' 0 C--N 1.324 -0.502 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 6.3 tt -166.75 159.54 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 16.6 t0 -104.19 -55.14 2.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.285 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.4 p -108.35 125.09 65.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 109.274 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 35.3 t -77.0 119.04 75.87 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 108.274 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 179.79 5.73 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.549 1.815 . . . . 0.0 111.01 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -87.55 172.81 9.48 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.428 1.08 . . . . 0.0 109.266 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 6.0 m -110.38 167.56 10.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.994 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 5.8 p -131.09 -177.35 4.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.953 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 65.3 mt -85.1 -6.17 59.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.55 1.157 . . . . 0.0 109.312 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 57.0 tp -108.43 -68.91 0.88 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.117 . . . . 0.0 109.293 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.428 ' CG2' ' CG ' ' A' ' 24' ' ' MET . 3.2 p -94.04 144.19 10.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.433 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 27.0 mmtm -122.35 116.45 24.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.515 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.5 m-85 -106.99 98.19 7.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 111.007 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 53.4 t -101.71 128.65 53.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.302 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.7 m -111.69 165.26 12.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 108.289 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -154.46 143.56 21.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 108.293 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 2.9 p-10 -100.34 47.64 0.93 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 109.258 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -136.49 152.64 50.76 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 110.374 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.403 ' O ' ' C ' ' A' ' 58' ' ' LYS . 80.2 m-20 -70.98 148.16 47.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 0.0 109.308 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 57' ' ' ASP . 58.6 pttt 39.99 47.58 1.97 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 109.275 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 19.3 p -99.39 -45.01 5.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 108.298 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.437 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 27.8 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.145 . . . . 0.0 109.312 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 47.2 mtmt -116.36 103.64 10.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.603 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 21.2 m -103.53 150.56 23.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 108.323 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 74.4 mttt -103.68 160.28 14.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 20.7 mmmt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.311 -179.984 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 68.7 p . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.027 -0.36 . . . . 0.0 110.027 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 7.9 tppt? -151.95 132.89 14.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 99.8 m -86.3 120.05 27.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 110.391 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.603 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 83.5 m -46.33 123.46 6.96 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 108.284 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 176.58 9.71 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.502 1.791 . . . . 0.0 111.02 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -52.47 130.16 30.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.01 -43.5 1.67 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.517 1.136 . . . . 0.0 111.054 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.436 ' O ' ' OD1' ' A' ' 19' ' ' ASN . 4.6 mptt -110.81 138.34 47.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 0.791 . . . . 0.0 109.309 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' ASN . . . . . 0.436 ' OD1' ' O ' ' A' ' 18' ' ' LYS . 93.4 m-20 -143.58 16.76 1.83 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.458 1.098 . . . . 0.0 109.266 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 25.0 mt -135.58 158.08 45.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.406 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 6.7 m -108.98 134.67 51.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 108.298 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.629 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -112.09 140.18 46.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 111.017 -179.959 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.4 tmmt? -140.7 110.38 6.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.303 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.567 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 23.2 ttp -100.79 140.63 34.79 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.474 1.109 . . . . 0.0 110.945 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.524 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 17.3 p90 -148.26 174.1 12.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.128 . . . . 0.0 111.01 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.413 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -92.07 133.34 35.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 110.977 -179.995 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.401 ' O ' HG12 ' A' ' 27' ' ' VAL . 74.8 t -68.4 76.1 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.322 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -172.3 -39.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.34 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.92 78.84 24.23 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.557 1.161 . . . . 0.0 109.241 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 55.27 3.89 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.502 1.791 . . . . 0.0 111.036 179.96 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 16.9 t-80 -152.29 -46.01 0.1 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.568 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 60.3 t -99.72 115.77 65.34 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.135 . . . . 0.0 109.28 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 -175.92 2.62 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.509 1.794 . . . . 0.0 110.96 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.413 HG21 ' SD ' ' A' ' 26' ' ' MET . 60.5 t -131.35 -64.31 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 109.308 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.562 ' O ' ' HG3' ' A' ' 36' ' ' ARG . 86.8 mttt -114.91 152.77 31.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.105 . . . . 0.0 109.279 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.562 ' HG3' ' O ' ' A' ' 35' ' ' LYS . 0.7 OUTLIER -157.51 130.09 7.4 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 110.26 -179.965 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.464 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -166.8 -163.32 20.36 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.428 1.08 . . . . 0.0 111.029 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 17.6 m -95.12 164.18 12.98 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.281 -1.007 . . . . 0.0 108.281 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.2 tt -163.94 158.46 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.339 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 10.1 p-10 -105.79 -52.44 2.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.128 . . . . 0.0 109.332 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.0 p -108.99 124.95 66.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 109.285 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 19.0 t -68.76 120.38 75.5 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 108.28 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.0 166.49 29.09 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.503 1.791 . . . . 0.0 110.959 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 1.6 ttmm -80.14 172.18 14.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.442 1.089 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 18.6 m -110.12 156.94 19.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 0.0 109.983 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 96.2 p -120.85 -176.53 3.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.976 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.1 mt -85.13 -18.29 34.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.296 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 59.6 tp -95.08 -66.59 0.9 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -95.97 148.98 4.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.428 1.08 . . . . 0.0 109.292 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.524 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 1.6 mtpp -125.28 120.02 30.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.322 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.567 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.0 m-85 -103.94 131.83 50.78 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 111.031 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 41.7 t -131.92 123.99 52.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.463 1.102 . . . . 0.0 109.29 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.3 m -106.48 158.28 17.03 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 108.325 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -153.02 144.21 23.13 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 108.282 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 31.4 p-10 -103.4 48.15 0.86 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.442 1.089 . . . . 0.0 109.278 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -135.1 155.19 51.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 110.416 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 50.1 m-20 -72.05 148.58 45.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 0.0 109.265 -179.945 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 2.0 mptt 41.48 47.21 3.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.13 . . . . 0.0 109.316 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.403 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 13.4 p -100.28 -47.24 5.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 108.283 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.406 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 26.1 p-10 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.314 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 35.4 ttmt -141.66 112.02 6.98 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 109.305 179.947 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.439 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 3.4 m -116.5 160.43 20.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 108.317 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 25.7 mtmm -116.27 175.57 5.49 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 83.3 mttt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.275 -179.97 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 97.1 p . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.026 -0.361 . . . . 0.0 110.026 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 9.0 tptp -144.93 122.73 11.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.318 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 98.2 m -86.22 143.53 27.91 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 110.403 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.439 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 30.9 m -88.5 113.46 55.54 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 108.294 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.407 ' O ' ' C ' ' A' ' 16' ' ' ALA . 18.5 Cg_endo -74.92 162.86 36.58 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.465 1.771 . . . . 0.0 111.044 179.95 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.407 ' C ' ' O ' ' A' ' 15' ' ' PRO . . . -39.75 132.12 1.73 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.27 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 117.32 -44.74 1.38 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.524 1.14 . . . . 0.0 111.01 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 28.7 mtmt -110.43 135.81 50.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 0.761 . . . . 0.0 109.28 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.5 m-80 -142.69 16.27 1.98 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 109.316 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.8 mt -126.86 159.21 34.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.262 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 84.2 m -113.46 125.95 54.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 108.324 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.607 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -106.18 138.8 41.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 111.037 -179.994 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.447 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 24.6 pttt -140.28 116.89 10.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.532 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 17.6 ttp -108.25 135.29 49.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 110.97 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 40.2 p90 -144.84 173.07 12.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.973 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.487 ' SD ' HG21 ' A' ' 34' ' ' VAL . 2.0 mpp? -89.9 130.87 36.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.436 1.085 . . . . 0.0 110.998 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.637 HG13 ' O ' ' A' ' 27' ' ' VAL . 11.6 p -67.12 70.43 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.464 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -166.21 -42.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.87 80.1 25.0 Favored Pre-proline 0 C--N 1.326 -0.437 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 58.69 4.94 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.511 1.795 . . . . 0.0 111.004 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 66.7 t60 -154.51 -45.83 0.09 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.568 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 58.7 t -100.48 112.0 63.67 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 33' ' ' PRO . . . . . 0.519 ' HG3' ' NH2' ' A' ' 36' ' ' ARG . 18.3 Cg_endo -75.04 -179.75 5.3 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.475 1.776 . . . . 0.0 110.984 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.487 HG21 ' SD ' ' A' ' 26' ' ' MET . 23.0 t -127.67 -56.14 1.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.277 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.462 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 93.0 mttt -121.9 146.07 47.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.328 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.519 ' NH2' ' HG3' ' A' ' 33' ' ' PRO . 13.8 mtt180 -153.66 129.62 10.26 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 110.31 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.479 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -168.97 -171.17 34.45 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.486 1.116 . . . . 0.0 111.014 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 97.5 m -89.92 164.52 14.54 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.346 -0.983 . . . . 0.0 108.346 179.94 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.6 tt -164.49 160.93 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.32 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 9.7 p-10 -108.12 -52.21 2.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 179.933 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 13.8 m -107.78 124.99 64.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.442 1.089 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 34.5 t -79.77 118.42 72.33 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.136 . . . . 0.0 108.317 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 179.76 5.77 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.513 1.796 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 34.8 ttpt -89.11 157.96 18.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.257 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.9 m -96.62 159.75 14.76 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.979 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 18.5 p -119.86 -175.99 3.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 110.029 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.8 mt -85.11 -8.86 58.45 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.8 tt -102.55 -72.45 0.69 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.097 . . . . 0.0 109.318 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 13.1 m -92.14 154.46 3.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 109.321 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 80.0 mttt -127.88 112.03 14.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.532 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.4 m-85 -101.52 86.59 2.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 110.997 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 74.2 t -91.47 127.03 44.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.5 m -110.35 142.54 41.87 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 108.303 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -131.46 143.35 50.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 108.298 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 26.5 p-10 -92.64 34.81 1.05 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.463 1.102 . . . . 0.0 109.298 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 3.0 p -123.88 147.57 47.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.122 . . . . 0.0 110.411 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 11.9 m-20 -72.27 154.88 40.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.572 1.17 . . . . 0.0 109.298 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 24.3 pttm 39.92 43.78 1.3 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 13.8 p -99.91 -40.34 7.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 108.273 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 33.4 p-10 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.127 . . . . 0.0 109.26 -179.92 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.3 mp . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.265 -0.642 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.7 ttmp? -130.49 114.94 16.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.157 . . . . 0.0 109.235 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.861 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 58.3 m -107.99 148.29 29.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 108.317 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 45.8 mttm -100.64 160.0 14.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.11 . . . . 0.0 109.289 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 33.8 mtmt . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 180.0 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 92.6 p . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.001 -0.37 . . . . 0.0 110.001 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.5 tttt -146.47 125.42 12.77 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 1.144 . . . . 0.0 109.328 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.0 m -80.35 128.24 33.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 110.422 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.861 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 61.9 m -62.6 114.31 11.67 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.583 1.177 . . . . 0.0 108.289 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 162.3 37.25 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.514 1.797 . . . . 0.0 110.951 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -42.47 131.76 3.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.318 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.89 -42.99 1.78 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.509 1.13 . . . . 0.0 111.009 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -109.15 129.12 55.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 0.783 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 87.3 m-20 -131.92 7.78 4.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.539 1.149 . . . . 0.0 109.328 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.5 mt -128.1 164.24 22.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 39.4 m -112.91 129.3 56.52 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 0.0 108.278 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.5 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.6 OUTLIER -111.62 142.78 43.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.449 1.093 . . . . 0.0 111.033 179.98 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.454 ' CG ' ' O ' ' A' ' 23' ' ' LYS . 24.2 pttt -140.53 111.15 6.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 109.258 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.519 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 8.0 tmm? -99.96 131.7 45.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 111.0 179.945 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.539 ' CZ ' ' HB2' ' A' ' 50' ' ' LYS . 33.7 p90 -143.8 155.29 44.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 110.987 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.615 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -89.7 130.95 35.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.143 . . . . 0.0 110.977 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.639 HG13 ' O ' ' A' ' 27' ' ' VAL . 12.6 p -65.74 73.36 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.471 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -165.23 -41.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 0.0 109.281 179.946 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.93 78.11 23.57 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 109.321 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 59.17 5.13 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.463 1.77 . . . . 0.0 110.983 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 42.7 t60 -155.09 -51.16 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.551 1.157 . . . . 0.0 109.541 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.3 t -99.74 121.27 55.01 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.112 . . . . 0.0 109.33 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 162.51 37.1 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.474 1.776 . . . . 0.0 111.026 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.615 HG21 ' SD ' ' A' ' 26' ' ' MET . 93.8 t -98.46 -55.43 6.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 109.268 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.564 ' HG3' HG12 ' A' ' 34' ' ' VAL . 99.4 mttt -142.38 142.14 32.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.271 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 35.7 mtp180 -142.7 129.28 20.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.306 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -164.96 -159.63 11.51 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.502 1.126 . . . . 0.0 111.035 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 95.7 m -98.53 166.72 11.22 Favored 'General case' 0 C--N 1.324 -0.515 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 6.7 tt -160.92 158.13 2.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.509 1.13 . . . . 0.0 109.316 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 44.9 t0 -102.73 -48.11 4.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 0.0 109.259 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 71.3 t -117.97 126.03 74.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.115 . . . . 0.0 109.332 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 35.5 t -78.02 116.91 62.5 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 108.265 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 178.33 7.42 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.525 1.803 . . . . 0.0 111.015 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 20.5 ttpt -83.29 170.17 14.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 20.6 m -109.9 159.33 17.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 109.998 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 93.4 p -123.49 -176.44 3.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.123 . . . . 0.0 110.023 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 65.0 mt -84.82 -15.52 44.56 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 66.0 tp -98.83 -67.54 0.84 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.443 ' CG1' ' CG ' ' A' ' 24' ' ' MET . 16.8 t -93.05 142.04 13.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.539 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 36.7 mmtt -119.7 112.89 19.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 109.295 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.519 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 28.4 m-85 -103.86 99.74 9.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 110.994 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 53.5 t -103.91 131.26 52.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.9 m -115.96 163.26 16.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 108.339 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.5 p -151.75 148.49 27.95 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.479 1.112 . . . . 0.0 108.324 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 2.9 p-10 -104.04 49.24 0.82 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.463 1.102 . . . . 0.0 109.291 -179.948 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -140.48 151.31 44.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.435 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.407 ' O ' ' C ' ' A' ' 58' ' ' LYS . 68.8 m-20 -73.04 152.03 41.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 109.281 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 57' ' ' ASP . 58.7 pttt 39.88 46.16 1.65 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 109.262 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 17.0 p -100.4 -46.65 5.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.448 1.092 . . . . 0.0 108.253 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 23.1 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.308 179.974 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 47.8 tttm -104.56 109.6 21.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.32 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.857 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 35.3 m -112.1 141.83 45.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 108.314 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -100.12 155.64 17.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.143 . . . . 0.0 109.261 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.548 ' HB2' HD22 ' A' ' 9' ' ' LEU . 6.4 mptt -116.49 -175.47 2.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.326 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -96.8 136.34 37.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.103 . . . . 0.0 109.289 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.777 HG22 ' HA ' ' A' ' 8' ' ' PRO . 0.8 OUTLIER -42.62 154.91 0.27 Allowed Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.777 ' HA ' HG22 ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.0 0.02 16.81 Favored 'Cis proline' 0 C--N 1.36 1.17 0 C-N-CA 121.015 -2.494 . . . . 0.0 111.015 0.027 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.548 HD22 ' HB2' ' A' ' 5' ' ' LYS . 1.1 tt -63.94 127.16 30.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 0.0 109.336 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.8 t80 -90.23 -146.81 0.18 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 111.029 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 81.0 p -87.72 150.03 23.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.035 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 51.0 tttp -160.23 149.97 17.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 26.3 m -86.89 123.2 31.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.151 . . . . 0.0 110.396 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.857 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 64.0 m -44.75 114.2 1.99 Allowed Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 108.275 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 167.61 26.66 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.477 1.778 . . . . 0.0 111.014 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -40.45 130.53 2.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.334 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 117.59 -44.91 1.34 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.476 1.11 . . . . 0.0 111.008 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 6.8 mptt -116.47 137.28 52.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 0.751 . . . . 0.0 109.302 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 32.1 m-80 -135.71 9.09 3.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 109.276 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 16.1 mt -133.18 160.5 37.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.445 1.091 . . . . 0.0 109.312 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 10.1 m -107.92 137.95 45.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 0.0 108.238 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.561 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -118.83 141.16 48.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 111.04 179.932 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.491 ' CG ' ' O ' ' A' ' 23' ' ' LYS . 2.6 pttp -140.31 109.68 6.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.265 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.627 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 16.0 ttp -99.51 135.13 41.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 110.997 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.52 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 34.2 p90 -148.22 173.41 13.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 110.98 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.461 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.1 mpp? -93.99 129.52 40.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 111.021 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.637 HG13 ' O ' ' A' ' 27' ' ' VAL . 12.6 p -66.14 72.58 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.307 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.461 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -165.75 -42.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.284 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.85 79.81 24.6 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.261 -179.941 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 56.99 4.4 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.496 1.788 . . . . 0.0 111.006 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 63.8 t-80 -150.7 -49.3 0.12 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.601 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 62.9 t -99.51 116.34 65.0 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.31 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 178.12 7.69 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.53 1.805 . . . . 0.0 110.984 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.513 HG12 ' HG3' ' A' ' 35' ' ' LYS . 95.3 t -118.53 -57.9 3.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.255 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.513 ' HG3' HG12 ' A' ' 34' ' ' VAL . 5.3 mtmp? -134.84 141.98 46.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 109.276 -179.938 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 4.1 mtt180 -143.87 127.17 16.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 110.282 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.417 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -159.07 -152.66 6.53 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.508 1.13 . . . . 0.0 111.005 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 40.8 m -105.67 164.97 11.5 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 7.5 tt -160.08 158.63 2.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.357 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 9.8 p-10 -96.86 -54.28 3.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.306 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.5 p -116.03 135.64 55.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.142 . . . . 0.0 109.298 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.9 t -81.69 116.35 62.58 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 108.317 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 177.48 8.52 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.487 1.782 . . . . 0.0 110.993 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 60.6 tttm -89.01 155.48 19.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 109.322 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.3 m -90.05 164.13 14.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.105 . . . . 0.0 109.953 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 83.4 p -123.94 -176.9 3.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 110.007 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.8 mt -85.06 -13.76 49.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.278 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' LEU . . . . . 0.575 ' O ' HG12 ' A' ' 27' ' ' VAL . 4.0 tt -99.87 -67.64 0.84 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.554 1.158 . . . . 0.0 109.299 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -96.93 159.85 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 109.272 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.52 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 11.1 mtmt -135.3 120.23 18.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 109.325 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.627 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 10.5 m-85 -108.3 94.84 5.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.992 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 44.8 t -93.73 127.14 45.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.107 . . . . 0.0 109.292 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 8.4 m -109.11 162.66 14.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 108.263 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.5 p -154.97 149.96 26.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 108.288 -179.939 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 3.8 p30 -112.89 50.19 0.89 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.15 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -138.07 157.7 45.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 1.102 . . . . 0.0 110.334 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.406 ' O ' ' C ' ' A' ' 58' ' ' LYS . 67.6 m-20 -70.13 144.89 51.91 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 57' ' ' ASP . 35.0 ttmt 40.16 52.25 2.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 20.2 p -100.11 -49.03 4.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.107 . . . . 0.0 108.28 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 26.1 p-10 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.332 179.983 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.0 mp . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 17.2 ttmm -130.06 117.68 20.37 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.539 1.149 . . . . 0.0 109.258 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.639 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 11.5 m -110.18 153.87 24.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 108.279 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.6 mmtp -101.02 159.91 14.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.42 1.075 . . . . 0.0 109.352 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 13.5 mtmm -113.6 -170.06 1.62 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.312 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.82 172.04 9.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.271 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.598 HG23 ' HA ' ' A' ' 8' ' ' PRO . 10.6 p -42.55 137.71 2.28 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.58 1.175 . . . . 0.0 109.313 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.598 ' HA ' HG23 ' A' ' 7' ' ' VAL . 18.2 Cg_endo -74.98 161.75 94.21 Favored 'Cis proline' 0 C--N 1.36 1.132 0 C-N-CA 121.046 -2.481 . . . . 0.0 111.023 -0.014 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.0 tt -60.51 94.85 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 109.231 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 51.6 t80 -131.61 143.31 50.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 0.0 110.975 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 99.7 p -98.9 150.01 22.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.424 1.077 . . . . 0.0 110.004 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 23.0 tptm -153.55 130.21 10.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 109.344 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 21.8 m -84.18 136.65 33.88 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.506 1.129 . . . . 0.0 110.424 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.639 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 59.1 m -68.14 113.98 18.27 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 0.0 108.319 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 171.69 17.84 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.547 1.814 . . . . 0.0 111.018 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -46.58 133.11 10.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 109.292 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.53 -43.26 1.73 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.533 1.145 . . . . 0.0 111.016 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 39.5 mttp -114.39 134.02 55.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 0.754 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 25.2 m-80 -136.79 11.89 3.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 0.0 109.251 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 13.2 mt -132.6 157.97 43.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.112 . . . . 0.0 109.335 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 5.3 m -109.74 134.35 52.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.119 . . . . 0.0 108.346 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.558 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -114.09 138.84 49.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.969 -179.963 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 21.5 tttt -140.92 107.2 5.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.541 1.151 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.532 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 15.8 ttp -100.74 143.12 31.28 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.532 1.145 . . . . 0.0 110.981 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.431 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 20.3 p90 -145.27 172.15 13.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.461 1.101 . . . . 0.0 111.036 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.607 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -90.05 132.32 35.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 110.999 179.979 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.678 HG13 ' O ' ' A' ' 27' ' ' VAL . 10.3 p -66.43 73.89 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.306 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.71 -41.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.269 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -120.76 78.91 31.0 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 55.77 4.06 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.498 1.789 . . . . 0.0 111.005 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 14.6 t-80 -149.5 -47.56 0.14 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.421 1.076 . . . . 0.0 109.655 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 49.6 t -100.75 120.61 55.26 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 0.0 109.301 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 178.71 6.91 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.529 1.805 . . . . 0.0 110.963 -179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.607 HG21 ' SD ' ' A' ' 26' ' ' MET . 47.6 t -126.49 -53.59 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.442 1.089 . . . . 0.0 109.258 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.508 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 6.7 mtpm? -125.7 142.84 51.31 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.141 . . . . 0.0 109.337 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.508 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 8.0 mtp180 -150.31 121.65 7.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 110.326 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.401 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -158.94 -163.03 12.48 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.528 1.142 . . . . 0.0 110.975 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 56.5 m -95.46 166.03 12.06 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.315 -0.995 . . . . 0.0 108.315 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.2 tt -164.18 156.52 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.565 1.166 . . . . 0.0 109.313 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 45.9 t0 -102.3 -50.37 3.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.576 1.172 . . . . 0.0 109.313 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.1 p -112.61 125.95 69.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.252 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.5 t -71.66 116.97 53.21 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 108.315 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.0 168.04 25.72 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.52 1.8 . . . . 0.0 110.959 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -78.91 173.55 12.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 25.2 m -107.87 159.16 16.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 110.039 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 83.8 p -123.68 179.91 4.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.033 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.6 mt -85.23 -12.66 52.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.282 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 40.5 tp -96.67 -66.81 0.88 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.56 1.163 . . . . 0.0 109.351 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 33.0 m -104.32 143.44 15.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.161 . . . . 0.0 109.297 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.431 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 10.6 mmtp -112.7 119.55 38.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.428 1.08 . . . . 0.0 109.322 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.532 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.5 m-85 -104.59 111.25 23.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.994 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 54.9 t -112.71 123.16 68.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 109.29 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 1.9 m -108.06 157.12 18.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 108.265 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -147.89 154.81 40.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 108.326 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 30.6 p30 -111.06 44.54 1.28 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.531 1.145 . . . . 0.0 109.286 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.1 p -135.6 155.19 50.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 110.386 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -72.33 150.8 43.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 0.0 109.33 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 44.1 mtmt 42.15 44.72 3.28 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.111 . . . . 0.0 109.323 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 13.9 p -98.79 -47.29 5.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 108.318 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 16.5 p-10 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 179.976 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.502 ' O ' HG23 ' A' ' 13' ' ' THR . 3.5 mm? . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 35.6 ttmt -110.71 106.59 15.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.439 1.087 . . . . 0.0 109.321 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.821 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 23.9 m -108.21 140.59 41.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 108.296 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 55.6 mtpt -101.51 148.67 24.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 109.276 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.572 ' HB2' HD22 ' A' ' 9' ' ' LEU . 7.2 mptt -112.75 -175.14 2.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 7' ' ' VAL . 10.9 mp -95.68 135.16 37.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.767 HG22 ' HA ' ' A' ' 8' ' ' PRO . 0.9 OUTLIER -40.5 154.09 0.21 Allowed Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.288 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.767 ' HA ' HG22 ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.03 -1.04 17.65 Favored 'Cis proline' 0 C--N 1.36 1.184 0 C-N-CA 120.965 -2.515 . . . . 0.0 111.017 -0.015 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.572 HD22 ' HB2' ' A' ' 5' ' ' LYS . 1.1 tt -65.47 120.53 13.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.139 . . . . 0.0 109.337 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -89.48 -146.25 0.17 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 0.0 111.014 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 89.8 p -80.8 149.79 29.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 110.004 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 32.4 ttmt -164.97 145.25 7.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.318 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.502 HG23 ' O ' ' A' ' 1' ' ' LEU . 40.5 m -82.41 128.23 34.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 110.448 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.821 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 25.4 m -51.27 110.59 1.86 Allowed Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 108.305 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 174.3 13.03 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.474 1.776 . . . . 0.0 110.956 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -42.72 131.61 3.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.28 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.18 -43.24 1.73 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.453 1.096 . . . . 0.0 110.997 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.512 ' CB ' ' HB3' ' A' ' 38' ' ' CYS . 6.5 mptt -116.92 136.41 52.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 0.762 . . . . 0.0 109.288 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 27.8 m-80 -133.95 8.1 3.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.273 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 16.3 mt -139.32 162.31 35.33 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.544 1.153 . . . . 0.0 109.331 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.403 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 4.0 m -109.16 136.17 49.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 1.109 . . . . 0.0 108.32 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.516 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -115.72 139.3 50.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 110.999 -179.973 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -140.1 107.62 5.58 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.48 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 21.3 ttp -99.77 139.73 35.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.11 . . . . 0.0 111.024 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 34.9 p90 -144.65 173.26 11.98 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.121 . . . . 0.0 111.051 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.464 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.0 mpp? -90.34 132.61 35.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.544 1.152 . . . . 0.0 110.978 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.744 HG11 ' O ' ' A' ' 47' ' ' LEU . 8.9 p -66.39 72.63 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.464 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -166.26 -41.98 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.455 1.097 . . . . 0.0 109.319 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.97 78.76 24.55 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.268 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 58.16 4.82 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.48 1.779 . . . . 0.0 111.001 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 61.2 t60 -152.03 -47.81 0.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.623 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 48.6 t -99.95 121.26 54.7 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -178.44 4.18 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.499 1.789 . . . . 0.0 111.01 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 91.3 t -128.29 -61.0 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.273 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 55.4 mttm -122.84 127.75 49.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.291 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 5.2 mtm180 -133.34 118.49 18.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 110.302 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -152.02 -157.68 8.06 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.512 ' HB3' ' CB ' ' A' ' 18' ' ' LYS . 11.4 m -100.48 162.41 12.95 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.269 -1.011 . . . . 0.0 108.269 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.3 tt -157.76 155.61 4.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 51.3 t0 -98.41 -53.1 3.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.261 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 15.4 m -115.74 132.91 63.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 33.0 t -74.65 114.43 34.11 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 108.34 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 175.79 10.77 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.447 1.762 . . . . 0.0 111.008 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 28.8 tttt -82.86 173.8 11.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.299 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 5.8 m -110.02 161.28 15.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 110.013 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.2 p -128.23 -179.46 5.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 110.034 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.744 ' O ' HG11 ' A' ' 27' ' ' VAL . 64.1 mt -84.81 -13.17 51.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.452 1.095 . . . . 0.0 109.277 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.3 tt -97.38 -66.29 0.91 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.467 1.105 . . . . 0.0 109.298 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 25.2 m -106.11 134.9 46.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.276 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 17.5 mmtt -110.15 117.51 33.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 109.323 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.48 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 12.1 m-85 -102.4 113.04 26.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 111.024 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 46.1 t -114.94 123.96 71.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.0 m -103.91 159.74 15.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.123 . . . . 0.0 108.329 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -155.68 152.26 28.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.162 . . . . 0.0 108.33 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 25.2 p30 -113.28 53.85 0.75 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.155 . . . . 0.0 109.327 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -140.13 155.96 46.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 110.409 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 69.6 m-20 -67.76 146.16 54.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 10.1 tttm 40.43 51.05 2.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.442 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 6.8 p -100.49 -48.6 4.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 108.275 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.442 ' N ' ' SG ' ' A' ' 59' ' ' CYS . 19.2 p-10 . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.494 1.121 . . . . 0.0 109.325 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 27.7 mt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 7.5 ttpt -144.07 118.78 9.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.58 1.175 . . . . 0.0 109.318 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.501 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 12.5 m -120.2 155.07 33.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 108.273 -179.926 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 30.7 mtmt -105.38 168.34 9.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.321 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 85.7 mttt -101.77 -118.3 0.18 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.15 . . . . 0.0 109.334 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 4.9 mp -123.97 173.79 8.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.252 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.846 HG22 ' HA ' ' A' ' 8' ' ' PRO . 0.8 OUTLIER -50.29 156.62 1.38 Allowed Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 109.298 -179.97 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.846 ' HA ' HG22 ' A' ' 7' ' ' VAL . 18.3 Cg_endo -74.97 -54.62 0.14 OUTLIER 'Cis proline' 0 C--N 1.36 1.173 0 C-N-CA 121.002 -2.499 . . . . 0.0 110.989 0.017 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -158.95 108.68 1.96 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 0.0 109.3 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 23.9 t80 -139.01 102.23 4.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 110.976 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 79.9 p -82.18 143.98 31.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 109.979 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.9 tptm -146.69 131.59 18.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 109.266 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 99.0 m -83.79 142.54 30.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 110.416 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.501 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 62.8 m -81.4 114.74 51.83 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 108.285 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 160.36 40.04 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.515 1.797 . . . . 0.0 111.012 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -41.86 130.83 3.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.284 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 117.91 -44.42 1.43 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.509 1.13 . . . . 0.0 110.993 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 75.6 mttt -103.95 135.03 46.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 0.763 . . . . 0.0 109.29 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 94.6 m-20 -140.25 14.12 2.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.304 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 17.3 mt -135.79 157.35 47.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 109.296 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 25.7 m -108.75 127.83 54.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.552 1.158 . . . . 0.0 108.284 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.537 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -108.11 140.59 41.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 111.025 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.8 tttm -140.63 109.61 6.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.324 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.622 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 19.4 ttp -100.53 138.61 37.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 110.974 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.434 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 32.0 p90 -149.62 173.03 14.1 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.556 1.16 . . . . 0.0 111.011 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.515 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -94.24 132.0 39.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.13 . . . . 0.0 111.019 -179.973 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.625 HG13 ' O ' ' A' ' 27' ' ' VAL . 14.3 p -67.15 75.03 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.451 1.095 . . . . 0.0 109.284 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.41 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -169.96 -41.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -120.49 78.52 28.37 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.448 1.093 . . . . 0.0 109.26 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 53.19 3.26 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.507 1.793 . . . . 0.0 111.024 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 49.1 t60 -146.81 -50.36 0.2 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 109.615 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.2 t -99.85 115.76 65.29 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.316 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 178.34 7.4 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.48 1.779 . . . . 0.0 110.988 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.515 HG21 ' SD ' ' A' ' 26' ' ' MET . 61.7 t -120.24 -47.45 3.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.446 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 56.0 mtpt -137.41 152.51 49.7 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.446 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 30.4 mtm180 -159.44 125.06 4.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.54 1.15 . . . . 0.0 110.301 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -162.37 -161.12 11.7 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.543 1.152 . . . . 0.0 110.976 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 84.6 m -94.35 165.2 12.69 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.295 -1.002 . . . . 0.0 108.295 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 6.0 tt -165.1 153.9 1.96 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 0.0 109.287 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.3 t0 -94.51 -56.06 2.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 109.355 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.1 p -110.47 134.65 52.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.15 . . . . 0.0 109.272 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.1 t -79.31 121.43 82.93 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 108.307 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 174.38 12.89 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.527 1.803 . . . . 0.0 111.023 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 36.0 tttt -84.17 170.98 13.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.439 1.087 . . . . 0.0 109.355 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 31.1 m -109.23 160.87 15.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 109.995 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.9 p -127.19 -176.08 3.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 109.989 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.547 ' O ' HG11 ' A' ' 27' ' ' VAL . 65.4 mt -85.21 -22.48 28.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.264 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 48' ' ' LEU . . . . . 0.454 ' O ' HG12 ' A' ' 27' ' ' VAL . 61.1 tp -90.01 -64.26 1.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.318 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 1.2 t -97.39 153.62 3.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.276 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.434 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 24.2 mmtp -129.59 114.41 16.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.622 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 10.7 m-85 -103.22 114.17 28.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 111.017 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 42.2 t -115.28 123.83 71.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 0.0 109.332 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.4 m -110.4 159.84 17.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 108.28 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -150.37 144.74 25.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.523 1.139 . . . . 0.0 108.308 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 29.6 p-10 -101.59 46.66 0.93 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -137.54 151.56 48.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.1 . . . . 0.0 110.387 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -71.09 151.08 44.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.304 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 14.6 tttt 40.11 46.98 1.94 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.294 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 17.7 p -99.95 -47.38 5.04 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.087 . . . . 0.0 108.298 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 22.2 p-10 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 0.0 109.315 -179.984 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.1 mm? . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.4 mptt -105.36 125.08 50.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.261 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.805 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 74.2 m -101.58 140.56 35.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 108.333 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 32.8 mtpt -108.93 165.83 11.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.26 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 44.7 mttp -121.56 -171.2 2.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.12 . . . . 0.0 109.307 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.459 HD11 ' HG3' ' A' ' 36' ' ' ARG . 4.2 mp -90.42 175.01 7.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.266 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.876 HG22 ' HA ' ' A' ' 8' ' ' PRO . 0.8 OUTLIER -39.57 156.87 0.14 Allowed Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.107 . . . . 0.0 109.311 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.876 ' HA ' HG22 ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.03 -48.46 0.27 Allowed 'Cis proline' 0 C--N 1.36 1.149 0 C-N-CA 120.957 -2.518 . . . . 0.0 111.02 0.01 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.3 tt -173.37 91.91 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.286 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 8.3 t80 -131.09 114.31 14.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 111.033 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 94.8 p -118.44 144.34 46.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 110.012 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.2 tppt? -149.62 138.59 21.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 109.297 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.1 m -82.6 135.02 35.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 110.408 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.805 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 21.2 m -60.0 111.21 3.59 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 108.317 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 168.96 23.68 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.488 1.783 . . . . 0.0 111.027 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -46.58 129.75 11.09 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 109.263 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.56 -43.66 1.61 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.462 1.101 . . . . 0.0 110.982 179.938 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 4.9 mptt -108.16 139.99 42.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 0.76 . . . . 0.0 109.243 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.5 m-80 -143.88 17.55 1.79 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 27.9 mt -136.13 158.82 43.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 0.0 109.233 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.496 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 92.0 m -113.25 123.79 51.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 108.244 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.572 ' C ' ' CD1' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -100.36 140.9 33.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 110.985 179.957 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.0 tttm -139.11 115.41 10.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.433 ' CG ' ' CG2' ' A' ' 49' ' ' VAL . 5.3 tmm? -102.44 131.03 49.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.498 1.124 . . . . 0.0 111.036 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.46 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 32.2 p90 -148.32 172.65 14.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 111.045 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.441 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.1 mpp? -90.01 130.04 36.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 111.028 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.666 ' O ' HG13 ' A' ' 27' ' ' VAL . 11.3 p -66.5 74.26 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.557 1.161 . . . . 0.0 109.317 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -169.91 -41.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.265 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.29 79.55 36.0 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 109.286 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 55.9 4.09 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.501 1.79 . . . . 0.0 111.059 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 14.1 t-80 -148.99 -46.27 0.14 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.625 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 65.2 t -103.81 106.31 52.06 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.293 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' PRO . . . . . 0.445 ' HG2' ' NE ' ' A' ' 36' ' ' ARG . 18.3 Cg_endo -75.01 -178.32 4.09 Favored 'Trans proline' 0 C--N 1.361 1.204 0 O-C-N 124.491 1.785 . . . . 0.0 110.99 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 47.4 t -122.37 -52.63 2.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.535 1.147 . . . . 0.0 109.317 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.487 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 77.3 mttt -126.02 156.42 39.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.487 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 9.3 mtm180 -161.25 129.11 4.25 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.475 1.109 . . . . 0.0 110.294 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.422 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -164.93 -165.44 22.23 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.437 1.086 . . . . 0.0 110.985 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.607 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 6.2 m -93.89 165.35 12.71 Favored 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 108.346 -0.983 . . . . 0.0 108.346 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.6 tt -166.63 158.24 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 11.1 p-10 -103.7 -54.82 2.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 17.7 m -109.06 124.87 66.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.343 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 32.9 t -71.28 122.42 87.0 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 108.329 -179.966 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 174.07 13.42 Favored 'Trans proline' 0 C--N 1.359 1.132 0 O-C-N 124.568 1.825 . . . . 0.0 110.995 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 57.1 tttt -81.48 166.36 20.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 109.314 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 5.2 m -109.89 167.21 10.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.464 1.102 . . . . 0.0 110.03 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.404 ' OG ' HG12 ' A' ' 49' ' ' VAL . 60.5 p -128.9 -177.29 4.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.097 . . . . 0.0 110.0 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 65.0 mt -83.88 -9.28 58.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.105 . . . . 0.0 109.279 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 48' ' ' LEU . . . . . 0.434 ' O ' HG12 ' A' ' 27' ' ' VAL . 54.8 tp -105.6 -68.77 0.85 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 109.274 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.433 ' CG2' ' CG ' ' A' ' 24' ' ' MET . 7.8 p -90.0 147.82 4.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.278 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.46 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 43.7 tttp -126.63 116.39 20.93 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.323 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 12.1 m-85 -103.56 97.0 7.11 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 110.98 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 25.0 t -97.09 127.17 49.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 5.5 m -113.58 151.21 31.95 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 108.268 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -144.54 150.02 36.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 108.323 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.8 p-10 -106.4 49.46 0.8 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.308 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -135.14 152.33 51.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.572 1.17 . . . . 0.0 110.39 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 44.4 m-20 -69.77 142.28 53.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 53.0 mtpt 44.51 50.52 8.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.322 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.406 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 13.7 p -99.26 -47.63 5.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 108.246 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.496 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 30.0 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.302 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.1 mp . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 19.4 ptmt -110.64 126.67 54.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.319 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.813 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 60.8 m -116.88 145.46 43.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.11 . . . . 0.0 108.304 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 42.8 mtmt -97.95 146.06 25.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 109.32 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 51.3 mttp -106.62 -175.43 2.79 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 109.28 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -97.78 140.54 32.01 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.453 1.095 . . . . 0.0 109.282 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.858 HG22 ' HA ' ' A' ' 8' ' ' PRO . 0.8 OUTLIER -47.9 156.39 0.72 Allowed Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 109.285 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.858 ' HA ' HG22 ' A' ' 7' ' ' VAL . 18.4 Cg_endo -75.0 -2.03 18.35 Favored 'Cis proline' 0 C--N 1.359 1.125 0 C-N-CA 121.051 -2.479 . . . . 0.0 110.985 0.015 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.595 HD13 ' H ' ' A' ' 10' ' ' PHE . 0.2 OUTLIER -60.2 138.78 57.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 109.333 179.989 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.595 ' H ' HD13 ' A' ' 9' ' ' LEU . 1.9 t80 -97.15 -147.62 0.31 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 110.977 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 82.2 p -87.96 148.24 24.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 110.018 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 47.3 tttp -153.47 145.72 23.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.29 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 33.3 m -81.51 124.28 29.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 110.396 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.813 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 23.6 m -48.24 118.17 6.39 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 108.35 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 160.97 39.48 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.535 1.808 . . . . 0.0 110.988 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -40.03 131.53 1.97 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.454 1.096 . . . . 0.0 109.302 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 117.33 -44.26 1.48 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.485 1.116 . . . . 0.0 111.007 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 6.7 mptt -111.7 139.82 46.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 0.774 . . . . 0.0 109.27 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 88.6 m-20 -140.16 14.2 2.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.558 1.161 . . . . 0.0 109.291 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 14.1 mt -136.5 158.72 43.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 109.281 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.481 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 8.9 m -110.1 126.11 53.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 108.273 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.549 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -106.75 141.51 37.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 111.039 179.957 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 20.3 tttt -140.9 110.22 6.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.309 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.481 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 13.7 tmm? -99.92 135.18 41.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 110.995 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.434 ' HA ' HG23 ' A' ' 34' ' ' VAL . 44.8 p90 -140.02 173.57 11.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 111.001 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.519 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -91.68 133.65 35.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 111.007 -179.973 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.434 ' O ' HG12 ' A' ' 27' ' ' VAL . 68.9 t -67.95 74.98 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.143 . . . . 0.0 109.309 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.405 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -171.66 -40.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.442 1.089 . . . . 0.0 109.327 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.15 78.11 33.43 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.333 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 55.72 4.06 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.519 1.799 . . . . 0.0 111.021 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 14.5 t-80 -149.08 -47.92 0.14 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.443 1.089 . . . . 0.0 109.621 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 62.1 t -100.14 118.37 61.56 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 0.0 109.301 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -179.66 5.2 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.495 1.787 . . . . 0.0 111.029 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.519 HG21 ' SD ' ' A' ' 26' ' ' MET . 38.2 t -126.61 -60.78 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 7.0 mtpm? -120.92 140.01 52.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 24.1 mtp180 -143.92 124.39 13.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 110.254 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -158.32 -163.17 12.49 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.494 1.121 . . . . 0.0 110.99 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 48.9 m -97.47 165.19 12.12 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.307 -0.997 . . . . 0.0 108.307 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.7 tt -163.42 155.17 2.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 48.1 t0 -99.95 -55.0 2.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.262 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.6 p -109.64 124.97 66.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.294 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 44.2 t -72.04 115.37 37.78 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 108.295 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 173.73 14.0 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.46 1.769 . . . . 0.0 110.989 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 13.3 ttpp -81.04 172.47 13.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.348 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.2 m -109.96 162.68 14.29 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.027 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.4 p -125.49 -177.12 3.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 110.022 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.3 mt -85.1 -17.54 37.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 1.097 . . . . 0.0 109.315 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -91.65 -67.47 0.85 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.441 1.088 . . . . 0.0 109.269 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 19.4 m -105.59 150.53 8.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 109.285 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 26.3 mtpt -124.65 119.6 29.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.551 1.157 . . . . 0.0 109.337 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.481 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 12.0 m-85 -102.41 93.03 4.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 110.986 -179.93 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 18.5 t -92.06 123.56 44.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.3 m -105.93 156.56 18.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 108.276 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.4 p -146.57 145.96 30.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 0.0 108.344 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.1 p-10 -103.89 44.24 1.03 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.098 . . . . 0.0 109.348 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -132.75 151.25 52.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 110.414 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.478 ' O ' ' HG2' ' A' ' 58' ' ' LYS . 74.1 m-20 -68.97 149.41 48.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.259 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.478 ' HG2' ' O ' ' A' ' 57' ' ' ASP . 0.0 OUTLIER 38.27 48.89 1.22 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.502 1.126 . . . . 0.0 109.323 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 19.7 p -100.19 -44.57 5.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 0.0 108.283 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.481 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 14.7 p-10 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.27 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.4 mp . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.7 ttpm? -112.5 125.71 54.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.307 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.923 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 8.9 m -119.34 147.57 44.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 108.282 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 23.4 mttp -99.84 154.09 18.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.336 179.941 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.566 ' HB2' HD22 ' A' ' 9' ' ' LEU . 7.0 mmtp -115.1 -178.41 3.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -89.76 143.92 26.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.801 HG22 ' HA ' ' A' ' 8' ' ' PRO . 0.8 OUTLIER -51.88 154.91 3.35 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.323 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.801 ' HA ' HG22 ' A' ' 7' ' ' VAL . 18.5 Cg_endo -75.0 -0.14 16.94 Favored 'Cis proline' 0 C--N 1.359 1.122 0 C-N-CA 121.025 -2.49 . . . . 0.0 111.0 0.011 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.566 HD22 ' HB2' ' A' ' 5' ' ' LYS . 1.2 tt -62.03 124.43 20.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.273 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -89.96 -149.63 0.21 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.955 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 22.9 p -81.43 145.34 30.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.532 1.145 . . . . 0.0 109.949 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 55.2 tptt -152.35 142.13 21.97 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 32.4 m -80.83 124.76 29.35 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 110.388 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.923 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 53.0 m -49.97 117.87 8.08 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.133 . . . . 0.0 108.335 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 164.76 32.72 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.523 1.802 . . . . 0.0 110.974 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -41.82 130.92 3.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.244 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.35 -44.29 1.49 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.54 1.15 . . . . 0.0 110.984 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.414 ' CB ' ' HB3' ' A' ' 38' ' ' CYS . 41.0 mmtt -103.86 132.23 50.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.48 0.753 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 26.9 m-80 -134.03 9.85 3.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 17.0 mt -137.88 159.38 42.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 11.6 m -112.53 129.46 56.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 108.262 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.451 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.9 OUTLIER -110.82 140.56 45.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 111.028 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 9.7 ptmt -140.8 109.79 6.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.461 1.101 . . . . 0.0 109.294 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.484 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 28.5 ttp -101.61 139.79 36.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.955 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.642 ' CE2' ' HB3' ' A' ' 50' ' ' LYS . 12.1 p90 -139.14 165.03 28.24 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 0.0 110.994 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.449 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -89.87 132.21 35.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 0.0 110.979 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.489 ' O ' HG12 ' A' ' 27' ' ' VAL . 69.8 t -66.11 73.75 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.282 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.07 -41.81 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.544 1.153 . . . . 0.0 109.304 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.57 79.42 21.99 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 0.0 109.306 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 58.45 4.88 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.538 1.81 . . . . 0.0 111.012 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 12.8 t-80 -154.06 -47.83 0.09 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.103 . . . . 0.0 109.636 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 38.9 t -104.39 127.45 29.03 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.286 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -177.19 3.3 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.488 1.783 . . . . 0.0 110.956 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.428 HG21 ' SD ' ' A' ' 26' ' ' MET . 96.3 t -127.56 -48.82 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.428 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 26.1 mtpt -133.45 136.79 45.39 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.525 1.141 . . . . 0.0 109.307 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.428 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 6.1 mtp180 -142.45 118.88 10.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 110.262 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -155.27 -164.8 13.44 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.519 1.137 . . . . 0.0 110.968 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.414 ' HB3' ' CB ' ' A' ' 18' ' ' LYS . 68.8 m -95.19 168.59 10.65 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.315 -0.995 . . . . 0.0 108.315 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.4 tt -166.47 159.52 0.96 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.441 1.088 . . . . 0.0 109.295 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.7 t0 -106.33 -51.54 2.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.5 m -110.11 125.7 67.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 40.7 t -74.36 116.27 51.36 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 108.323 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 173.8 13.9 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.491 1.785 . . . . 0.0 111.016 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 75.0 tttt -85.76 161.0 19.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.164 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 29.1 m -92.53 160.46 15.04 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.126 . . . . 0.0 109.993 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.4 p -123.12 179.35 4.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 110.025 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 66.1 mt -85.74 -11.83 52.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.6 tt -96.12 -63.26 1.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.58 1.175 . . . . 0.0 109.337 179.93 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 21.3 m -105.68 166.62 3.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 109.357 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.642 ' HB3' ' CE2' ' A' ' 25' ' ' PHE . 7.6 tptt -132.39 116.83 17.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.484 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.0 m-85 -103.42 103.78 13.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.537 1.148 . . . . 0.0 110.992 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 82.9 t -106.66 124.28 62.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.552 1.158 . . . . 0.0 109.296 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 7.1 m -104.89 161.77 13.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 0.0 108.311 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.5 p -154.31 148.88 26.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 108.305 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 4.6 p30 -109.11 51.45 0.74 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.561 1.163 . . . . 0.0 109.284 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -141.59 151.07 42.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 110.433 179.943 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 -67.98 149.67 49.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 37.4 ttpt 40.2 48.51 2.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 15.6 p -100.42 -48.05 4.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 108.326 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 15.2 p-10 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.275 -179.986 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -134.63 129.06 34.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.084 . . . . 0.0 109.32 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.7 m -138.24 162.12 35.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 108.281 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 7.3 mtmp? -100.34 167.11 10.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 14.4 mtpp -105.98 -101.17 0.34 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 4.0 mp -130.81 175.35 9.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.877 HG22 ' HA ' ' A' ' 8' ' ' PRO . 0.8 OUTLIER -59.14 156.86 25.02 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.877 ' HA ' HG22 ' A' ' 7' ' ' VAL . 18.4 Cg_endo -75.02 -58.45 0.14 OUTLIER 'Cis proline' 0 C--N 1.361 1.186 0 C-N-CA 121.011 -2.496 . . . . 0.0 111.017 0.016 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -149.21 104.95 3.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 30.5 t80 -131.71 91.58 3.01 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.516 1.135 . . . . 0.0 110.983 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 92.2 p -91.1 139.96 30.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.996 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.0 ptmt -152.43 154.29 35.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 26.3 m -90.92 132.19 36.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 110.453 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 58.6 m -58.07 119.19 32.6 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 108.314 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.408 ' O ' ' C ' ' A' ' 16' ' ' ALA . 18.3 Cg_endo -75.01 158.78 41.96 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.534 1.807 . . . . 0.0 110.972 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.408 ' C ' ' O ' ' A' ' 15' ' ' PRO . . . -39.78 130.27 1.96 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.59 -43.84 1.58 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.5 1.125 . . . . 0.0 110.995 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.412 ' HB3' ' N ' ' A' ' 39' ' ' ILE . 6.8 mptt -110.11 135.21 51.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 0.747 . . . . 0.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 33.8 m-80 -138.18 12.75 2.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 35.6 mt -132.7 159.54 39.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 3.8 m -107.93 120.83 43.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 108.308 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.545 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -104.47 140.98 37.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.967 -179.957 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -140.05 109.67 6.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.547 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 7.1 tmm? -99.94 138.22 37.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 111.019 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.555 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 10.7 p90 -150.03 168.75 22.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 111.038 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.565 ' SD ' HG21 ' A' ' 34' ' ' VAL . 2.0 mpp? -91.84 126.41 36.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 111.004 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.49 ' CG2' ' HB2' ' A' ' 50' ' ' LYS . 96.4 t -69.01 78.08 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 109.271 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -176.04 -38.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.331 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.73 79.58 23.39 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 58.71 4.97 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.482 1.78 . . . . 0.0 111.036 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 15.0 t-80 -152.67 -47.29 0.1 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.125 . . . . 0.0 109.632 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 61.2 t -100.11 118.14 62.0 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 176.23 10.18 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.487 1.783 . . . . 0.0 110.995 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.565 HG21 ' SD ' ' A' ' 26' ' ' MET . 74.3 t -115.59 -61.9 2.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.49 ' HG3' HG12 ' A' ' 34' ' ' VAL . 24.8 mtpp -141.22 147.8 38.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 109.265 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 60.0 mtt180 -147.12 127.51 14.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 110.328 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.42 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -163.46 -158.47 9.91 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.47 1.106 . . . . 0.0 111.004 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 69.7 m -99.42 163.97 12.3 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.274 -1.01 . . . . 0.0 108.274 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.412 ' N ' ' HB3' ' A' ' 18' ' ' LYS . 5.4 tt -159.15 160.15 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 38.2 t0 -96.32 -57.14 2.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.2 p -115.55 137.59 48.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 20.8 t -79.28 118.0 70.07 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 108.296 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 168.92 23.74 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.453 1.765 . . . . 0.0 110.948 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 10.1 tptm -78.75 149.95 32.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 109.297 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 14.2 m -89.39 162.22 15.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.012 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 91.0 p -124.73 -177.49 3.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.999 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.6 mt -84.52 -20.77 31.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 2.1 tt -91.05 -65.46 1.01 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.33 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.416 ' CG1' ' CG ' ' A' ' 24' ' ' MET . 16.6 t -95.72 161.12 2.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.555 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 61.7 tttt -135.7 115.51 13.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.254 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.547 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 49.0 m-85 -106.93 94.81 5.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 0.0 110.986 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 40.4 t -97.39 126.16 50.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.8 m -111.61 160.74 16.93 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.473 1.108 . . . . 0.0 108.314 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -149.68 147.25 27.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 108.278 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 36.1 p-10 -104.44 47.87 0.86 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.464 1.103 . . . . 0.0 109.277 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -138.94 153.65 48.25 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.385 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.427 ' O ' ' C ' ' A' ' 58' ' ' LYS . 80.5 m-20 -71.56 153.29 42.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.491 1.12 . . . . 0.0 109.309 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.427 ' C ' ' O ' ' A' ' 57' ' ' ASP . 58.2 pttt 37.84 47.22 0.84 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 16.1 p -100.35 -48.78 4.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 108.311 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 15.9 p-10 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.316 179.981 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.42 ' CD1' ' O ' ' A' ' 14' ' ' CYS . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.2 tppt? -102.76 102.89 13.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.304 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.813 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 73.9 m -108.44 137.07 47.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 108.293 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 35.3 mtmt -97.5 150.11 21.43 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.427 1.079 . . . . 0.0 109.297 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -112.11 -176.74 3.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.285 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -94.37 134.77 36.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.276 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.71 HG22 ' HA ' ' A' ' 8' ' ' PRO . 1.0 OUTLIER -41.49 153.08 0.26 Allowed Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 109.33 179.921 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.71 ' HA ' HG22 ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.02 -0.64 17.35 Favored 'Cis proline' 0 C--N 1.36 1.161 0 C-N-CA 120.991 -2.504 . . . . 0.0 111.004 0.015 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -63.49 119.37 9.64 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 0.0 109.296 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.8 t80 -89.37 -145.6 0.16 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 110.99 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 95.6 p -74.79 149.54 39.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 110.004 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 28.3 tptp -161.88 141.74 10.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 109.342 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.7 m -84.57 120.1 25.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 110.372 -179.911 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.813 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 50.1 m -46.2 121.17 5.94 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 108.279 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 178.38 7.34 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.486 1.782 . . . . 0.0 111.031 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -53.47 130.7 36.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 109.293 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.75 -43.86 1.59 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.513 1.133 . . . . 0.0 110.998 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.54 133.36 54.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 0.79 . . . . 0.0 109.309 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 88.5 m-20 -134.97 9.7 3.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.1 . . . . 0.0 109.291 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 14.2 mt -134.29 159.65 40.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.109 . . . . 0.0 109.263 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.451 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 8.6 m -105.73 137.49 43.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 108.355 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.596 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -117.44 140.27 49.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 111.004 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.596 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 0.0 OUTLIER -137.7 115.52 11.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 109.311 179.969 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.476 ' CG ' ' CG2' ' A' ' 49' ' ' VAL . 3.5 tmm? -101.55 130.76 47.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.558 1.161 . . . . 0.0 111.02 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.596 ' CZ ' ' HB2' ' A' ' 23' ' ' LYS . 10.3 m-85 -131.28 172.24 12.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 111.0 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.509 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -109.84 127.71 54.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.112 . . . . 0.0 111.014 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.407 ' O ' HG12 ' A' ' 27' ' ' VAL . 71.5 t -65.63 76.16 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.43 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -173.58 -39.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.336 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -125.66 75.55 70.13 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 59.38 5.13 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.499 1.789 . . . . 0.0 111.007 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 70.7 t60 -152.5 -45.86 0.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.636 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 61.8 t -99.81 126.96 35.17 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.257 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 162.09 37.75 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.517 1.798 . . . . 0.0 111.025 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.509 HG21 ' SD ' ' A' ' 26' ' ' MET . 61.9 t -107.34 -58.65 3.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.276 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.523 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 61.8 mttp -137.79 160.33 39.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.277 -179.952 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.523 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 14.6 mtm180 -161.83 126.93 3.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.338 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.447 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -160.39 -155.27 7.69 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.506 1.129 . . . . 0.0 111.011 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 52.4 m -102.26 163.22 12.36 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.288 -1.004 . . . . 0.0 108.288 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 6.5 tt -159.2 157.98 2.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 109.339 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 48.4 t0 -100.38 -55.16 2.68 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.52 1.138 . . . . 0.0 109.336 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 73.2 t -112.43 128.85 68.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.7 t -78.78 116.6 60.97 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 108.293 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -178.1 3.93 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.475 1.776 . . . . 0.0 111.006 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 25.1 tttt -88.59 175.44 7.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.361 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 17.4 m -109.97 168.07 9.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 110.011 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 100.0 p -137.22 -179.69 5.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 109.99 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -85.36 -7.56 58.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 58.2 tp -100.65 -67.15 0.87 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.476 ' CG2' ' CG ' ' A' ' 24' ' ' MET . 14.2 p -107.38 138.45 33.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.12 . . . . 0.0 109.3 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 36.2 ttmt -109.03 117.13 33.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.108 . . . . 0.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.403 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 10.5 m-85 -106.81 106.14 16.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 0.0 110.986 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 40.2 t -110.22 137.51 42.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.0 m -120.48 160.43 23.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 108.316 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -146.87 162.9 37.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 108.25 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 7.1 p30 -123.97 39.26 4.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.14 . . . . 0.0 109.268 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.2 p -130.82 152.18 50.44 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 110.424 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 58' ' ' LYS . 64.3 m-20 -64.71 147.87 52.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 57' ' ' ASP . 0.3 OUTLIER 40.13 53.04 2.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.292 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 21.5 p -100.25 -49.39 4.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 108.305 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.451 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 25.1 p-10 . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 109.269 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.424 ' O ' HG23 ' A' ' 13' ' ' THR . 15.8 mt . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 61.4 tttt -115.73 104.85 12.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 1.141 . . . . 0.0 109.273 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.6 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 4.5 m -110.23 151.38 27.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 108.291 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 40.0 mtpt -97.01 156.11 16.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.574 1.171 . . . . 0.0 109.264 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.39 -168.0 1.3 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.311 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 9.3 mp -89.56 174.33 7.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.563 HG23 ' HA ' ' A' ' 8' ' ' PRO . 11.8 p -40.63 136.89 1.44 Allowed Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.271 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.563 ' HA ' HG23 ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.09 154.0 99.34 Favored 'Cis proline' 0 C--N 1.36 1.176 0 C-N-CA 120.982 -2.507 . . . . 0.0 110.984 0.058 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.3 tt -59.32 102.18 0.13 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.256 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.7 t80 -149.36 146.3 27.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.147 . . . . 0.0 110.981 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 86.1 p -104.78 147.33 27.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 110.022 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 54.3 tptt -151.77 151.43 31.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 109.352 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.424 HG23 ' O ' ' A' ' 1' ' ' LEU . 99.8 m -87.78 120.95 29.62 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.473 1.108 . . . . 0.0 110.394 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.6 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 66.9 m -46.69 116.76 4.02 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 108.312 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 167.62 26.61 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.491 1.785 . . . . 0.0 110.975 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -40.59 133.3 2.0 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 109.295 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.67 -43.39 1.68 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.53 1.144 . . . . 0.0 110.992 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.462 ' CB ' ' HB3' ' A' ' 38' ' ' CYS . 0.2 OUTLIER -118.75 132.59 56.15 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 0.783 . . . . 0.0 109.317 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 3.2 m120 -130.95 7.51 4.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.341 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.0 mt -131.71 160.0 36.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.145 . . . . 0.0 109.251 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 3.6 m -108.1 129.41 55.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 108.292 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.614 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -110.2 139.5 45.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 110.994 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 11.0 tmtt? -140.19 111.95 7.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.54 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 6.3 tmm? -100.04 139.71 35.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.975 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.654 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 28.2 p90 -149.78 160.19 43.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.626 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -89.73 124.81 34.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 111.002 179.951 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 98.4 t -67.94 77.17 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -172.42 -39.42 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.313 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.16 80.01 19.31 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 59.59 5.19 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.477 1.777 . . . . 0.0 110.998 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 13.7 t-80 -153.86 -47.32 0.09 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 109.637 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 47.5 t -102.14 124.62 39.26 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -176.5 2.9 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.476 1.777 . . . . 0.0 110.992 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.626 HG21 ' SD ' ' A' ' 26' ' ' MET . 91.6 t -123.36 -56.9 2.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 94.2 mttt -143.85 158.97 43.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 109.279 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -158.25 122.02 4.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 110.336 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.483 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -158.94 -160.12 10.14 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.472 1.108 . . . . 0.0 111.0 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.462 ' HB3' ' CB ' ' A' ' 18' ' ' LYS . 66.6 m -100.04 160.93 13.94 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.324 -0.991 . . . . 0.0 108.324 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 5.1 tt -155.62 159.39 2.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 109.344 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 48.3 t0 -99.52 -52.97 3.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.339 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.2 p -115.55 137.52 48.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 109.307 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 38.4 t -81.64 116.84 65.52 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 108.263 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 176.69 9.59 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.52 1.8 . . . . 0.0 110.992 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 14.6 tptp -87.18 154.86 20.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.7 m -93.69 160.36 14.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 110.021 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 97.2 p -121.37 -176.06 3.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.125 . . . . 0.0 109.999 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.8 mp -84.98 -22.29 29.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.304 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 64.5 tp -90.58 -65.32 1.03 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.435 ' CG1' ' CG ' ' A' ' 24' ' ' MET . 16.6 t -98.0 158.99 3.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.654 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 6.3 ttmt -136.62 117.21 13.87 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.562 1.164 . . . . 0.0 109.313 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.54 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 57.9 m-85 -104.99 98.18 7.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.994 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 36.8 t -94.88 126.08 47.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.334 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.6 m -107.58 161.7 14.61 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.508 1.13 . . . . 0.0 108.291 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -157.8 151.4 23.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 108.28 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 31.1 p30 -112.09 41.5 1.95 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.53 1.143 . . . . 0.0 109.315 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -129.61 156.15 44.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 110.413 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 58' ' ' LYS . 66.7 m-20 -70.38 150.05 46.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 57' ' ' ASP . 77.9 tttt 40.13 46.67 1.9 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.4 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 14.8 p -100.02 -48.57 4.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.168 . . . . 0.0 108.268 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.4 ' N ' ' SG ' ' A' ' 59' ' ' CYS . 8.8 p-10 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 1.03 ' H3 ' HD22 ' A' ' 1' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -142.1 117.16 10.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.505 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 7.9 m -120.94 156.41 32.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 108.313 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 54.4 mtmt -106.42 164.83 11.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.282 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.659 ' O ' ' NH2' ' A' ' 36' ' ' ARG . 23.4 mttm -114.36 -171.59 1.95 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.559 HD13 ' O ' ' A' ' 34' ' ' VAL . 0.4 OUTLIER -89.63 174.72 7.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 109.312 179.983 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.576 HG23 ' HA ' ' A' ' 8' ' ' PRO . 14.1 p -45.16 137.2 4.9 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.278 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.576 ' HA ' HG23 ' A' ' 7' ' ' VAL . 18.3 Cg_endo -74.98 158.25 99.11 Favored 'Cis proline' 0 C--N 1.36 1.153 0 C-N-CA 121.016 -2.493 . . . . 0.0 110.98 -0.048 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.09 98.78 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 109.259 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 56.3 t80 -136.35 134.25 37.68 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 111.006 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 61.2 p -83.15 145.26 29.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.008 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 42.7 tptt -137.81 123.81 20.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.26 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 49.5 m -81.68 139.06 35.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.135 . . . . 0.0 110.356 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.505 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 53.8 m -79.65 115.2 51.87 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 108.317 179.933 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 164.88 32.43 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.476 1.777 . . . . 0.0 111.01 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -47.68 130.97 14.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 109.284 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.27 -43.85 1.6 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.519 1.137 . . . . 0.0 110.99 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.0 mttt -105.72 129.01 54.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.556 0.797 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 16.0 m120 -135.81 10.99 3.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.294 -179.968 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 11.6 mt -126.96 156.3 41.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 109.246 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.401 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 19.0 m -108.37 133.45 52.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 108.324 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.537 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -114.02 141.19 47.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.108 . . . . 0.0 110.972 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.3 ptpt -140.69 109.87 6.19 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.491 ' HB2' ' CE2' ' A' ' 51' ' ' TYR . 2.6 ttp -100.08 138.84 36.59 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 110.961 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.53 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 33.1 p90 -149.68 174.86 12.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.426 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.99 129.14 37.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 110.998 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 84.1 t -66.63 75.35 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.284 -179.952 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.426 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -170.58 -41.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.262 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.86 79.55 24.45 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.088 . . . . 0.0 109.262 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 58.41 4.85 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.472 1.775 . . . . 0.0 111.034 179.923 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 15.0 t-80 -152.33 -47.19 0.1 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.564 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.3 t -100.23 114.75 65.82 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.321 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -178.44 4.16 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.48 1.779 . . . . 0.0 110.988 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.559 ' O ' HD13 ' A' ' 6' ' ' LEU . 51.3 t -127.4 -54.5 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.341 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 15.7 mtmm -130.52 146.9 52.14 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.659 ' NH2' ' O ' ' A' ' 5' ' ' LYS . 4.1 mtm180 -152.18 127.94 10.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.262 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -163.63 -162.04 13.85 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.484 1.115 . . . . 0.0 111.03 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 86.8 m -94.7 167.62 11.34 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.254 -1.017 . . . . 0.0 108.254 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 5.5 tt -165.25 158.26 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 109.281 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 5.9 p-10 -104.26 -51.31 3.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.3 p -112.18 126.46 69.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 109.287 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.6 t -75.7 116.17 52.73 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 108.303 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 163.36 35.47 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.52 1.8 . . . . 0.0 111.018 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 54.4 tttt -73.68 167.2 21.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.342 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 5.1 m -106.81 164.66 11.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.455 1.097 . . . . 0.0 109.966 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.535 ' OG ' HG12 ' A' ' 49' ' ' VAL . 3.2 p -127.69 -178.44 4.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 109.992 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.8 mp -83.85 -19.7 34.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.273 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 3.8 tt -90.44 -65.89 0.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.151 . . . . 0.0 109.348 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.535 HG12 ' OG ' ' A' ' 46' ' ' SER . 9.4 p -99.05 163.22 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.297 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.53 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 21.2 mttt -137.76 123.96 20.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.254 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.491 ' CE2' ' HB2' ' A' ' 24' ' ' MET . 12.5 m-85 -113.32 96.63 6.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 111.014 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 53.2 t -95.21 126.97 47.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 2.9 m -112.4 160.94 17.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 108.353 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -150.36 150.62 31.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 108.305 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 11.2 p-10 -106.99 43.12 1.19 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 109.293 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -133.39 150.91 51.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 110.453 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -72.02 148.95 45.37 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 51.5 mtmt 42.39 46.17 3.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 20.0 p -98.95 -47.05 5.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 108.329 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.401 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 22.9 p-10 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.307 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.433 ' CD1' HG23 ' A' ' 13' ' ' THR . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 33.4 mtmm -112.46 105.21 13.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.802 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 86.6 m -103.7 139.03 39.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 108.34 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.75 152.49 20.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.309 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 36.9 mttp -106.24 -169.7 1.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 109.304 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -89.21 165.1 14.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 0.0 109.282 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.623 HG23 ' HA ' ' A' ' 8' ' ' PRO . 9.2 p -40.84 137.79 1.39 Allowed Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.447 1.092 . . . . 0.0 109.263 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.623 ' HA ' HG23 ' A' ' 7' ' ' VAL . 18.3 Cg_endo -74.96 176.57 42.84 Favored 'Cis proline' 0 C--N 1.361 1.186 0 C-N-CA 121.038 -2.484 . . . . 0.0 111.021 -0.035 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.4 tt -67.0 90.62 0.19 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.273 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 14.9 t80 -120.07 116.4 25.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 110.955 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 11.3 p -86.6 141.83 28.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 110.023 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 61.4 tttt -143.6 129.36 19.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.125 . . . . 0.0 109.353 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.433 HG23 ' CD1' ' A' ' 1' ' ' LEU . 1.1 m -82.37 127.01 32.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 110.429 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.802 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 63.3 m -57.92 119.77 36.9 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 0.0 108.329 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 161.26 39.04 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.518 1.799 . . . . 0.0 111.001 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -42.14 130.62 3.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.277 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.55 -44.12 1.52 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.517 1.136 . . . . 0.0 110.991 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 15.9 mtmm -109.84 139.51 44.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 0.753 . . . . 0.0 109.322 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.2 m-80 -144.12 17.09 1.74 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.112 . . . . 0.0 109.294 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 35.0 mt -133.05 156.05 48.08 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.503 1.127 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.405 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 61.3 m -108.46 129.68 55.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.133 . . . . 0.0 108.291 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.515 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -110.72 142.04 43.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.971 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -141.21 105.94 4.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.503 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 11.7 tmm? -99.84 139.08 36.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.547 1.154 . . . . 0.0 110.997 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.51 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 4.2 p90 -143.71 165.55 27.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 110.995 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.615 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -89.97 138.31 31.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 110.979 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.645 HG13 ' O ' ' A' ' 27' ' ' VAL . 11.4 p -67.1 72.6 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -171.17 -42.56 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.56 1.162 . . . . 0.0 109.26 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -122.73 79.36 48.62 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.31 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -0.42 9.95 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.501 1.79 . . . . 0.0 111.017 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 12.7 t-80 -84.43 -53.22 5.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.593 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.435 ' HA ' ' HD3' ' A' ' 33' ' ' PRO . 30.5 t -100.39 132.13 22.94 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.501 1.126 . . . . 0.0 109.341 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 33' ' ' PRO . . . . . 0.435 ' HD3' ' HA ' ' A' ' 32' ' ' VAL . 18.4 Cg_endo -74.95 -171.88 1.1 Allowed 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.546 1.814 . . . . 0.0 110.978 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.615 HG21 ' SD ' ' A' ' 26' ' ' MET . 72.1 t -129.42 -65.45 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.521 ' HG3' HG12 ' A' ' 34' ' ' VAL . 6.0 mtpm? -129.17 124.75 35.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 44.3 mtm180 -129.79 133.21 46.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 110.274 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.424 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -166.26 -159.86 12.7 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.477 1.111 . . . . 0.0 110.952 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.411 ' SG ' ' HB2' ' A' ' 3' ' ' CYS . 51.3 m -95.88 166.6 11.71 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.287 -1.005 . . . . 0.0 108.287 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 5.8 tt -166.36 156.5 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.321 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.4 t0 -101.81 -55.61 2.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.575 1.172 . . . . 0.0 109.335 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 62.0 t -109.02 124.78 65.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 37.2 t -74.86 117.92 66.36 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.098 . . . . 0.0 108.312 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 171.0 19.17 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.484 1.781 . . . . 0.0 111.006 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 78.8 tttt -81.64 157.72 24.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 11.5 m -93.74 162.12 14.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.985 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 67.6 p -130.16 -177.29 4.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.982 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.9 mt -85.02 -13.12 51.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 25.5 tp -93.0 -68.3 0.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.087 . . . . 0.0 109.293 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 14.3 m -106.72 151.29 8.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.56 1.163 . . . . 0.0 109.305 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.51 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 61.3 mttm -120.15 118.15 29.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.233 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.503 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.5 m-85 -105.42 96.43 6.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 0.0 110.986 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 55.4 t -100.34 124.35 53.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 109.266 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.3 m -111.03 159.22 17.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 108.288 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -149.66 148.44 29.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 108.264 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.6 p-10 -102.22 48.32 0.88 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 109.273 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -138.57 152.49 48.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.408 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.407 ' O ' ' C ' ' A' ' 58' ' ' LYS . 69.3 m-20 -73.15 151.78 41.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 57' ' ' ASP . 22.3 pttp 39.67 45.71 1.44 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.451 1.095 . . . . 0.0 109.308 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 14.8 p -100.57 -42.38 6.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 108.287 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.405 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 15.0 p-10 . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.501 1.126 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.6 mm? . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 93.0 mttt -106.83 104.88 14.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.339 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.955 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 3.9 m -103.74 146.94 27.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 108.342 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 28.4 mtmt -115.2 171.28 7.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 109.304 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.63 -170.88 2.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.3 mp -89.5 174.2 7.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.52 ' HA ' ' C ' ' A' ' 8' ' ' PRO . 12.7 p -46.11 135.53 6.86 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.098 . . . . 0.0 109.338 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.52 ' C ' ' HA ' ' A' ' 7' ' ' VAL . 18.5 Cg_endo -74.96 158.48 98.97 Favored 'Cis proline' 0 C--N 1.36 1.136 0 C-N-CA 121.043 -2.482 . . . . 0.0 111.012 -0.011 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 10.0 tt -59.1 121.99 12.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 109.326 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 23.9 t80 -149.58 129.4 13.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 0.0 110.985 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 78.3 p -107.44 147.7 30.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 110.022 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 51.0 tttp -164.54 140.57 5.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 109.308 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 69.0 m -85.65 123.06 30.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 110.371 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.955 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 55.2 m -46.04 108.55 0.83 Allowed Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.128 . . . . 0.0 108.308 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.07 172.29 16.64 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.446 1.761 . . . . 0.0 110.96 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -40.3 131.57 2.11 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.27 -43.36 1.7 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.535 1.147 . . . . 0.0 110.985 179.954 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.489 ' CB ' ' HB3' ' A' ' 38' ' ' CYS . 2.1 mptp? -116.91 133.99 55.32 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.455 0.738 . . . . 0.0 109.285 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 25.0 m-80 -131.23 7.28 4.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.254 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.0 mt -136.26 159.98 40.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 5.1 m -111.31 120.36 41.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.518 1.136 . . . . 0.0 108.315 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.408 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 1.2 p90 -101.37 139.92 36.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.981 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 11.6 tttt -138.28 112.89 8.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.293 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.431 ' CG ' ' CG2' ' A' ' 49' ' ' VAL . 9.0 tmm? -100.11 140.08 34.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 111.006 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.563 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 37.5 p90 -149.84 178.81 8.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 111.026 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.483 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -91.1 128.52 36.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.986 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 83.6 t -66.43 75.27 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.262 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.431 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -172.65 -40.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.455 1.097 . . . . 0.0 109.308 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -123.92 81.78 56.06 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.287 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 56.82 4.38 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.48 1.779 . . . . 0.0 111.007 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 17.7 t-80 -148.99 -45.83 0.14 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 109.596 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 57.4 t -99.38 109.89 56.41 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 178.24 7.53 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.541 1.811 . . . . 0.0 110.962 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.483 HG21 ' SD ' ' A' ' 26' ' ' MET . 30.7 t -126.18 -46.22 1.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.442 1.089 . . . . 0.0 109.328 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.404 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 60.6 mttm -134.3 139.27 45.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.14 . . . . 0.0 109.274 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.404 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 2.5 mtt180 -143.04 116.33 9.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.306 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -153.12 -166.12 14.15 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.502 1.126 . . . . 0.0 111.008 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.489 ' HB3' ' CB ' ' A' ' 18' ' ' LYS . 23.0 m -95.24 165.67 12.28 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.3 tt -160.28 156.0 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.314 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 9.9 p-10 -93.67 -51.23 5.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.311 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 8.8 p -121.79 142.18 39.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 109.31 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.0 t -79.55 117.03 65.02 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 108.298 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 167.83 26.17 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.469 1.773 . . . . 0.0 110.95 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -76.15 155.27 34.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.127 . . . . 0.0 109.27 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.3 m -98.0 166.37 11.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 0.0 109.976 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 78.6 p -128.57 -177.61 4.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.973 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -85.2 -19.62 31.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 3.8 tt -89.92 -65.19 1.04 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.125 . . . . 0.0 109.322 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.431 ' CG2' ' CG ' ' A' ' 24' ' ' MET . 11.1 p -102.12 161.29 3.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.563 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 19.6 mttt -135.33 128.5 31.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.13 . . . . 0.0 109.277 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 15.1 m-85 -113.89 93.21 4.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.96 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 17.3 t -90.01 120.85 39.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.137 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.1 m -109.13 151.25 26.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 108.292 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -152.57 162.92 40.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 108.249 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 2.9 p-10 -119.56 53.81 1.03 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 0.0 109.319 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -137.78 162.71 33.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 110.391 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 71.0 m-20 -72.28 145.81 47.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 83.1 tttt 40.25 48.28 2.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.128 . . . . 0.0 109.305 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -100.15 -43.84 6.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 108.368 179.935 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 14.1 p-10 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 179.983 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.437 HD22 ' O ' ' A' ' 19' ' ' ASN . 3.3 mp . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 17.2 ptpt -113.07 124.39 52.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.56 1.162 . . . . 0.0 109.325 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.934 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 37.5 m -103.01 142.88 33.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 108.299 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 42.7 mtmt -111.71 172.26 7.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.288 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -125.62 -170.08 2.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.79 ' HG ' HH21 ' A' ' 36' ' ' ARG . 0.4 OUTLIER -96.16 173.15 7.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.319 179.946 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.73 HG23 ' HA ' ' A' ' 8' ' ' PRO . 5.0 p -40.59 140.07 1.06 Allowed Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.328 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.73 ' HA ' HG23 ' A' ' 7' ' ' VAL . 18.1 Cg_endo -74.99 -173.11 11.75 Favored 'Cis proline' 0 C--N 1.36 1.137 0 C-N-CA 121.011 -2.495 . . . . 0.0 111.007 -0.012 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.1 tt -67.63 106.32 2.16 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.533 1.146 . . . . 0.0 109.262 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -143.24 130.2 20.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 111.027 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 72.4 p -130.01 143.97 51.08 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 110.004 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 56.2 tptt -146.58 135.92 22.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 109.319 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 31.1 m -82.56 124.68 30.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 110.384 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.934 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 5.3 m -50.0 106.76 0.67 Allowed Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.438 1.087 . . . . 0.0 108.319 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 175.15 11.63 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.496 1.788 . . . . 0.0 111.023 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -49.08 130.29 18.57 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 109.274 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.18 -44.21 1.53 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.457 1.098 . . . . 0.0 110.989 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 6.6 mptt -108.27 132.57 53.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.565 0.803 . . . . 0.0 109.311 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' ASN . . . . . 0.437 ' O ' HD22 ' A' ' 1' ' ' LEU . 15.9 m120 -135.28 10.94 3.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.306 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.3 mt -134.5 160.92 36.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.31 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.447 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 62.2 m -114.05 125.38 53.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 108.28 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.601 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -101.1 141.23 34.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.478 1.111 . . . . 0.0 110.964 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.1 tmmm? -136.4 121.8 19.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.427 ' HG2' ' CG2' ' A' ' 49' ' ' VAL . 2.3 ttm -106.85 129.7 54.65 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 111.039 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.472 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 32.6 p90 -145.01 175.67 10.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.549 1.156 . . . . 0.0 110.983 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.433 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.25 127.53 36.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 111.029 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.493 HG22 ' HB2' ' A' ' 50' ' ' LYS . 96.1 t -66.1 75.05 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.28 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.433 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -171.79 -40.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -126.83 82.31 67.76 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 54.1 3.55 Favored 'Trans proline' 0 C--N 1.359 1.101 0 O-C-N 124.512 1.796 . . . . 0.0 110.986 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 17.7 t-80 -143.81 -44.9 0.27 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.573 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 87.0 t -99.53 108.86 52.86 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 109.3 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -179.83 5.38 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.496 1.787 . . . . 0.0 110.971 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 36.9 t -130.99 -50.83 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.308 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.47 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 53.7 mttp -129.04 157.77 40.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.293 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.79 HH21 ' HG ' ' A' ' 6' ' ' LEU . 28.0 mtm180 -160.6 130.21 5.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 110.324 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.445 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -163.91 -173.19 32.3 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.5 1.125 . . . . 0.0 110.979 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 38' ' ' CYS . . . . . 0.52 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 4.1 m -89.74 163.57 15.03 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.7 tt -161.9 160.89 1.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.291 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 32.2 t0 -104.91 -53.97 2.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.341 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.4 m -114.76 125.35 72.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.123 . . . . 0.0 109.336 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 8.8 t -66.74 121.32 77.02 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.495 1.122 . . . . 0.0 108.263 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 173.47 14.46 Favored 'Trans proline' 0 C--N 1.361 1.222 0 O-C-N 124.486 1.782 . . . . 0.0 110.998 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.5 ttpt -77.19 163.68 26.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.266 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 5.2 m -109.21 162.2 14.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 1.167 . . . . 0.0 110.014 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 85.3 p -126.57 -179.25 4.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 110.061 179.929 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -84.93 -15.74 43.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.13 . . . . 0.0 109.27 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 60.2 tp -94.21 -65.75 0.96 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.294 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.427 ' CG2' ' HG2' ' A' ' 24' ' ' MET . 8.7 p -105.84 142.11 19.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.274 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.493 ' HB2' HG22 ' A' ' 27' ' ' VAL . 8.7 mttm -117.06 136.63 52.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.267 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 12.5 m-85 -118.87 98.84 6.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 110.984 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 37.3 t -98.89 128.78 50.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.28 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.8 m -113.65 149.81 34.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 108.299 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -141.77 148.97 39.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 108.313 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.0 p-10 -105.1 47.84 0.86 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.133 . . . . 0.0 109.279 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -131.16 153.82 49.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.115 . . . . 0.0 110.427 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 58' ' ' LYS . 16.5 m-20 -70.18 142.88 52.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.26 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 57' ' ' ASP . 5.2 mtmp? 40.4 51.61 2.85 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.479 1.112 . . . . 0.0 109.356 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 15.6 p -100.28 -41.59 7.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 108.308 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.447 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 19.6 p-10 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 90.9 mt . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.268 -0.641 . . . . 0.0 109.268 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.7 mptt -127.61 121.03 29.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.291 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.717 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 22.0 m -109.16 152.13 25.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.102 . . . . 0.0 108.3 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 36.4 mttp -100.63 160.1 14.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.301 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 24.1 mtpt -113.61 -170.35 1.68 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -93.92 168.8 10.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.591 HG23 ' HA ' ' A' ' 8' ' ' PRO . 10.2 p -40.03 137.34 1.21 Allowed Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.345 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.591 ' HA ' HG23 ' A' ' 7' ' ' VAL . 18.4 Cg_endo -74.97 175.19 48.9 Favored 'Cis proline' 0 C--N 1.36 1.15 0 C-N-CA 120.964 -2.515 . . . . 0.0 110.99 -0.028 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -65.84 93.47 0.18 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.434 1.083 . . . . 0.0 109.328 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 23.9 t80 -132.72 127.99 35.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 111.0 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 80.8 p -94.94 139.66 31.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.982 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.6 tppp? -129.85 126.21 37.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.115 . . . . 0.0 109.305 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 19.1 m -82.95 131.82 35.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.393 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.717 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.6 m -71.39 115.75 40.26 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 108.336 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -178.5 4.2 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.54 1.81 . . . . 0.0 110.986 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -56.51 129.83 42.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.46 -43.24 1.74 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.478 1.111 . . . . 0.0 110.988 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 4.4 mptt -106.12 127.52 53.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 0.754 . . . . 0.0 109.278 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 91.4 m-20 -136.44 11.83 3.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 109.31 179.94 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 16.5 mt -129.54 157.93 40.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.309 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 35.4 m -110.15 136.88 48.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 108.325 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.559 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -116.62 140.23 49.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 110.996 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.4 ptmt -140.9 111.58 6.96 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 -179.954 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.535 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 12.5 tmm? -104.43 144.01 32.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 111.044 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.426 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 4.1 p90 -143.88 165.14 28.55 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.555 1.159 . . . . 0.0 110.977 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.461 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -90.02 130.65 36.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 110.997 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.574 HG23 ' O ' ' A' ' 27' ' ' VAL . 35.1 m -66.09 74.48 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.53 -41.88 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.79 79.39 23.74 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 109.266 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 58.32 4.86 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.548 1.815 . . . . 0.0 111.02 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 54.4 t60 -153.25 -49.36 0.1 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.451 1.094 . . . . 0.0 109.638 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 40.5 t -100.53 126.36 36.03 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.469 1.106 . . . . 0.0 109.27 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 178.51 7.16 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.488 1.783 . . . . 0.0 111.01 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.461 HG21 ' SD ' ' A' ' 26' ' ' MET . 89.9 t -123.73 -59.74 2.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.437 ' HG3' HG12 ' A' ' 34' ' ' VAL . 45.6 mttm -125.36 150.28 47.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 22.7 mtm180 -156.38 127.14 6.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 110.275 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.415 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -164.07 -165.67 21.67 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.505 1.128 . . . . 0.0 111.035 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 80.9 m -91.64 167.72 12.0 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.29 -1.004 . . . . 0.0 108.29 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.1 tt -165.52 159.12 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.3 p-10 -105.93 -52.07 2.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.087 . . . . 0.0 109.332 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 39.3 t -110.95 124.87 68.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 34.4 t -70.23 117.67 56.71 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 108.299 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 174.79 12.18 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.517 1.798 . . . . 0.0 111.005 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.6 tttt -84.84 173.53 10.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 109.269 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 37.5 m -107.35 158.12 17.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.019 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.0 p -124.77 179.58 4.93 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 109.981 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.6 mt -85.43 -13.62 48.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 48' ' ' LEU . . . . . 0.506 ' O ' HG22 ' A' ' 27' ' ' VAL . 35.5 tp -93.14 -66.98 0.88 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 19.3 m -109.47 142.82 20.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.471 1.107 . . . . 0.0 109.329 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.426 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 77.2 mttt -108.81 126.18 52.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 0.0 109.309 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.535 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.2 m-85 -110.08 114.37 27.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.474 1.109 . . . . 0.0 110.975 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 74.9 t -119.08 126.07 75.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 109.282 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 2.2 m -109.25 158.07 18.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 108.304 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -145.36 147.04 31.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 108.284 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.0 p-10 -100.7 47.18 0.93 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.13 . . . . 0.0 109.273 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 56' ' ' THR . . . . . 0.406 ' O ' ' SG ' ' A' ' 59' ' ' CYS . 0.8 OUTLIER -139.34 149.02 43.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 110.402 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.407 ' O ' ' C ' ' A' ' 58' ' ' LYS . 62.9 m-20 -71.5 152.95 42.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.348 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 57' ' ' ASP . 76.5 tttt 39.93 45.3 1.54 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 109.323 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.406 ' SG ' ' O ' ' A' ' 56' ' ' THR . 16.3 p -100.51 -42.45 6.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 108.309 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 18.1 p-10 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 179.964 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.1 mp . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 41.2 pttt -118.01 120.89 39.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.571 1.169 . . . . 0.0 109.301 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.957 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 12.6 m -112.52 142.33 45.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 108.303 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 81.0 mttt -97.89 152.96 18.66 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 109.262 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.5 ' HB2' HD22 ' A' ' 9' ' ' LEU . 17.3 mmtt -110.73 -172.12 1.97 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.28 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -98.91 135.88 39.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.453 1.095 . . . . 0.0 109.318 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.819 HG22 ' HA ' ' A' ' 8' ' ' PRO . 0.8 OUTLIER -44.29 155.22 0.36 Allowed Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.313 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.819 ' HA ' HG22 ' A' ' 7' ' ' VAL . 18.2 Cg_endo -74.99 0.89 16.2 Favored 'Cis proline' 0 C--N 1.36 1.157 0 C-N-CA 120.996 -2.502 . . . . 0.0 110.972 0.022 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.5 HD22 ' HB2' ' A' ' 5' ' ' LYS . 1.3 tt -61.28 132.34 53.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 109.296 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.441 ' N ' HD23 ' A' ' 9' ' ' LEU . 1.9 t80 -91.47 -148.9 0.23 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.541 1.15 . . . . 0.0 110.994 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 79.4 p -91.48 146.14 24.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.115 . . . . 0.0 109.973 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 53.1 tptt -149.1 146.59 27.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.288 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.2 m -84.09 127.67 34.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 110.369 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.957 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 61.3 m -52.41 112.94 3.79 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 108.322 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 166.31 29.47 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.467 1.772 . . . . 0.0 111.017 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -41.55 131.3 3.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.54 -43.81 1.6 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.55 1.156 . . . . 0.0 111.011 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -111.8 132.77 54.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 0.749 . . . . 0.0 109.284 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 28.3 m-80 -134.53 9.24 3.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.128 . . . . 0.0 109.363 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.7 mt -132.75 159.02 40.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 109.301 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.403 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 15.4 m -111.4 133.06 53.98 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 108.306 -179.948 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.453 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.9 OUTLIER -112.38 140.85 46.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 111.016 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 10.2 tmtt? -140.38 108.04 5.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.297 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.492 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 12.3 tmm? -99.73 136.21 39.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 111.006 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.425 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 22.7 p90 -147.2 178.95 7.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.153 . . . . 0.0 110.983 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.4 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.48 132.49 35.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 111.025 -179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.427 ' O ' HG12 ' A' ' 27' ' ' VAL . 73.7 t -67.95 74.64 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.281 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.4 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -173.03 -40.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.286 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -129.56 105.05 17.36 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.467 1.105 . . . . 0.0 109.31 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -15.34 20.72 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.474 1.776 . . . . 0.0 111.0 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 78.5 t60 -98.27 18.59 16.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.584 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 53.7 t -128.78 88.78 50.98 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.109 . . . . 0.0 109.332 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 149.69 37.3 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.522 1.801 . . . . 0.0 111.052 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 73.5 t -111.84 -60.92 2.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.123 . . . . 0.0 109.306 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 90.2 mttt -132.92 138.73 47.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.291 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 23.8 mtp180 -142.95 123.78 14.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.105 . . . . 0.0 110.327 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -162.12 -162.22 13.01 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.479 1.112 . . . . 0.0 111.013 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 44.5 m -94.11 169.88 9.93 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 5.1 tt -167.13 159.07 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.344 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 30.2 t0 -101.46 -55.47 2.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 0.0 109.289 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.3 p -110.47 130.6 63.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 109.248 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 45.3 t -79.67 117.21 66.07 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 108.319 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.0 177.64 8.32 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.464 1.771 . . . . 0.0 111.015 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.1 tttm -87.01 161.5 18.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.0 m -97.12 159.96 14.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.991 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 82.7 p -122.83 -176.88 3.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 110.022 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.4 mt -85.03 -16.67 39.96 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -93.06 -68.77 0.78 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.117 . . . . 0.0 109.325 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 18.3 m -103.15 154.26 5.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.522 1.139 . . . . 0.0 109.323 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.425 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 0.6 OUTLIER -126.65 122.07 33.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.492 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.9 m-85 -105.01 91.7 3.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 111.02 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 54.5 t -91.53 123.67 43.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.159 . . . . 0.0 109.258 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.9 m -107.11 158.45 17.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 108.27 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -148.89 148.07 29.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 108.283 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 4.9 p30 -107.98 49.82 0.8 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.338 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -138.21 157.07 47.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.387 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.464 ' O ' ' HG2' ' A' ' 58' ' ' LYS . 5.1 m-20 -71.06 147.82 48.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.464 ' HG2' ' O ' ' A' ' 57' ' ' ASP . 0.0 OUTLIER 38.37 48.52 1.21 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 109.246 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 18.2 p -96.05 -48.41 5.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 108.306 179.939 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.403 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 16.5 p-10 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 109.301 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' LEU . . . . . 0.501 HD13 ' CG ' ' A' ' 19' ' ' ASN . 86.2 mt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.62 115.23 26.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.097 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.668 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 59.5 m -105.39 151.28 24.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 108.338 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 60.0 mtpt -101.54 154.24 19.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 109.266 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.618 ' O ' ' NH2' ' A' ' 36' ' ' ARG . 17.4 mmmt -110.93 -169.6 1.48 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.278 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.9 mp -90.23 172.99 8.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.43 1.081 . . . . 0.0 109.331 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.599 HG23 ' HA ' ' A' ' 8' ' ' PRO . 11.8 p -43.86 137.65 3.37 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.599 ' HA ' HG23 ' A' ' 7' ' ' VAL . 18.3 Cg_endo -75.01 163.59 90.36 Favored 'Cis proline' 0 C--N 1.36 1.158 0 C-N-CA 121.031 -2.487 . . . . 0.0 110.965 -0.014 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 5.1 tt -61.67 94.45 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.8 t80 -132.89 133.74 43.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 110.959 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 69.6 p -97.5 144.45 27.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 110.0 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 55.4 tptt -145.59 130.32 18.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.482 1.114 . . . . 0.0 109.271 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.4 m -83.15 125.29 31.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.392 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.668 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 61.3 m -56.47 120.01 32.87 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 108.295 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 167.87 26.1 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.507 1.793 . . . . 0.0 110.996 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -42.42 132.12 3.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.94 -42.76 1.84 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.454 1.096 . . . . 0.0 111.017 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.96 139.1 51.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 0.769 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' ASN . . . . . 0.501 ' CG ' HD13 ' A' ' 1' ' ' LEU . 99.4 m-20 -145.96 18.63 1.43 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.9 mt -131.11 157.08 44.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.437 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 26.4 m -109.44 136.15 49.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 108.299 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.592 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -117.28 142.48 47.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 111.001 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.472 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 29.3 pttt -140.41 113.71 8.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 109.301 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.515 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 23.1 ttp -101.18 134.73 43.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.433 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 29.3 p90 -148.5 176.42 10.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 110.987 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.518 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -99.34 133.18 44.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 110.965 -179.968 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.618 HG13 ' O ' ' A' ' 27' ' ' VAL . 11.5 p -66.0 66.71 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.518 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -157.69 -42.69 0.07 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.309 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.37 79.8 20.75 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.315 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 59.83 5.34 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.485 1.782 . . . . 0.0 110.981 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 13.3 t-80 -159.17 -46.77 0.06 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.597 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 58.5 t -101.11 111.74 63.93 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.317 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 176.08 10.38 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.518 1.799 . . . . 0.0 111.009 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 48.1 t -116.12 -53.38 4.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.349 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 6.6 mtpm? -130.81 155.49 46.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.618 ' NH2' ' O ' ' A' ' 5' ' ' LYS . 10.8 mtm-85 -157.23 130.47 7.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 110.311 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.453 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -163.47 -166.68 22.71 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.523 1.139 . . . . 0.0 111.017 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 45.3 m -93.01 167.35 11.86 Favored 'General case' 0 C--N 1.324 -0.502 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 6.3 tt -166.75 159.54 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 16.6 t0 -104.19 -55.14 2.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.285 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.4 p -108.35 125.09 65.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 109.274 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 35.3 t -77.0 119.04 75.87 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 108.274 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 179.79 5.73 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.549 1.815 . . . . 0.0 111.01 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -87.55 172.81 9.48 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.428 1.08 . . . . 0.0 109.266 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 6.0 m -110.38 167.56 10.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.994 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 5.8 p -131.09 -177.35 4.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.953 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 65.3 mt -85.1 -6.17 59.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.55 1.157 . . . . 0.0 109.312 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 57.0 tp -108.43 -68.91 0.88 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.117 . . . . 0.0 109.293 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.428 ' CG2' ' CG ' ' A' ' 24' ' ' MET . 3.2 p -94.04 144.19 10.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.433 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 27.0 mmtm -122.35 116.45 24.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.515 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.5 m-85 -106.99 98.19 7.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 111.007 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 53.4 t -101.71 128.65 53.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.302 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.7 m -111.69 165.26 12.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 108.289 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -154.46 143.56 21.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 108.293 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 2.9 p-10 -100.34 47.64 0.93 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 109.258 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -136.49 152.64 50.76 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 110.374 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.403 ' O ' ' C ' ' A' ' 58' ' ' LYS . 80.2 m-20 -70.98 148.16 47.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 0.0 109.308 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 57' ' ' ASP . 58.6 pttt 39.99 47.58 1.97 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 109.275 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 19.3 p -99.39 -45.01 5.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 108.298 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.437 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 27.8 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.145 . . . . 0.0 109.312 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 47.2 mtmt -116.36 103.64 10.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.603 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 21.2 m -103.53 150.56 23.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 108.323 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 74.4 mttt -103.68 160.28 14.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 20.7 mmmt -111.23 -167.79 1.22 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.311 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.463 HD12 ' N ' ' A' ' 6' ' ' LEU . 6.5 mp -89.6 173.03 8.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.544 HG23 ' HA ' ' A' ' 8' ' ' PRO . 13.7 p -48.72 136.98 13.04 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.341 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.544 ' HA ' HG23 ' A' ' 7' ' ' VAL . 18.4 Cg_endo -75.04 158.75 98.77 Favored 'Cis proline' 0 C--N 1.36 1.152 0 C-N-CA 121.042 -2.482 . . . . 0.0 111.012 0.048 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.9 tt -59.88 114.44 2.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.33 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 42.5 t80 -146.18 129.86 17.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 110.999 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 68.7 p -90.37 144.72 25.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 110.027 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 7.9 tppt? -151.95 132.89 14.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 99.8 m -86.3 120.05 27.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 110.391 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.603 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 83.5 m -46.33 123.46 6.96 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 108.284 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 176.58 9.71 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.502 1.791 . . . . 0.0 111.02 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -52.47 130.16 30.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.01 -43.5 1.67 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.517 1.136 . . . . 0.0 111.054 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.436 ' O ' ' OD1' ' A' ' 19' ' ' ASN . 4.6 mptt -110.81 138.34 47.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 0.791 . . . . 0.0 109.309 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' ASN . . . . . 0.436 ' OD1' ' O ' ' A' ' 18' ' ' LYS . 93.4 m-20 -143.58 16.76 1.83 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.458 1.098 . . . . 0.0 109.266 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 25.0 mt -135.58 158.08 45.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.406 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 6.7 m -108.98 134.67 51.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 108.298 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.629 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -112.09 140.18 46.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 111.017 -179.959 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.4 tmmt? -140.7 110.38 6.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.303 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.567 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 23.2 ttp -100.79 140.63 34.79 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.474 1.109 . . . . 0.0 110.945 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.524 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 17.3 p90 -148.26 174.1 12.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.128 . . . . 0.0 111.01 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.413 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -92.07 133.34 35.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 110.977 -179.995 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.401 ' O ' HG12 ' A' ' 27' ' ' VAL . 74.8 t -68.4 76.1 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.322 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -172.3 -39.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.34 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.92 78.84 24.23 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.557 1.161 . . . . 0.0 109.241 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 55.27 3.89 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.502 1.791 . . . . 0.0 111.036 179.96 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 16.9 t-80 -152.29 -46.01 0.1 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.568 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 60.3 t -99.72 115.77 65.34 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.135 . . . . 0.0 109.28 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 -175.92 2.62 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.509 1.794 . . . . 0.0 110.96 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.417 ' O ' HD21 ' A' ' 6' ' ' LEU . 60.5 t -131.35 -64.31 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 109.308 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.562 ' O ' ' HG3' ' A' ' 36' ' ' ARG . 86.8 mttt -114.91 152.77 31.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.105 . . . . 0.0 109.279 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.562 ' HG3' ' O ' ' A' ' 35' ' ' LYS . 0.7 OUTLIER -157.51 130.09 7.4 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 110.26 -179.965 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.464 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -166.8 -163.32 20.36 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.428 1.08 . . . . 0.0 111.029 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 17.6 m -95.12 164.18 12.98 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.281 -1.007 . . . . 0.0 108.281 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.2 tt -163.94 158.46 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.339 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 10.1 p-10 -105.79 -52.44 2.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.128 . . . . 0.0 109.332 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.0 p -108.99 124.95 66.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 109.285 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 19.0 t -68.76 120.38 75.5 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 108.28 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.0 166.49 29.09 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.503 1.791 . . . . 0.0 110.959 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 1.6 ttmm -80.14 172.18 14.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.442 1.089 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 18.6 m -110.12 156.94 19.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 0.0 109.983 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 96.2 p -120.85 -176.53 3.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.976 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.1 mt -85.13 -18.29 34.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.296 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 59.6 tp -95.08 -66.59 0.9 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -95.97 148.98 4.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.428 1.08 . . . . 0.0 109.292 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.524 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 1.6 mtpp -125.28 120.02 30.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.322 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.567 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.0 m-85 -103.94 131.83 50.78 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 111.031 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 41.7 t -131.92 123.99 52.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.463 1.102 . . . . 0.0 109.29 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.3 m -106.48 158.28 17.03 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 108.325 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -153.02 144.21 23.13 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 108.282 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 31.4 p-10 -103.4 48.15 0.86 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.442 1.089 . . . . 0.0 109.278 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -135.1 155.19 51.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 110.416 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 50.1 m-20 -72.05 148.58 45.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 0.0 109.265 -179.945 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 2.0 mptt 41.48 47.21 3.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.13 . . . . 0.0 109.316 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.403 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 13.4 p -100.28 -47.24 5.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 108.283 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.406 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 26.1 p-10 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.314 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 35.4 ttmt -141.66 112.02 6.98 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 109.305 179.947 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.439 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 3.4 m -116.5 160.43 20.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 108.317 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 25.7 mtmm -116.27 175.57 5.49 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 83.3 mttt -122.73 -174.12 2.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.275 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -89.87 172.63 8.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.317 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.526 HG23 ' HA ' ' A' ' 8' ' ' PRO . 14.8 p -44.87 136.65 4.61 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 0.0 109.293 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.526 ' HA ' HG23 ' A' ' 7' ' ' VAL . 18.5 Cg_endo -74.99 161.2 95.32 Favored 'Cis proline' 0 C--N 1.36 1.137 0 C-N-CA 120.967 -2.514 . . . . 0.0 111.011 -0.058 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.4 tt -59.46 116.15 3.76 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 109.265 -179.938 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 58.9 t80 -150.02 132.55 15.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.442 1.089 . . . . 0.0 110.983 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 97.1 p -90.76 149.53 21.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 110.026 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 9.0 tptp -144.93 122.73 11.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.318 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 98.2 m -86.22 143.53 27.91 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 110.403 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.439 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 30.9 m -88.5 113.46 55.54 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 108.294 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.407 ' O ' ' C ' ' A' ' 16' ' ' ALA . 18.5 Cg_endo -74.92 162.86 36.58 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.465 1.771 . . . . 0.0 111.044 179.95 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.407 ' C ' ' O ' ' A' ' 15' ' ' PRO . . . -39.75 132.12 1.73 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.27 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 117.32 -44.74 1.38 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.524 1.14 . . . . 0.0 111.01 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 28.7 mtmt -110.43 135.81 50.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 0.761 . . . . 0.0 109.28 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.5 m-80 -142.69 16.27 1.98 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 109.316 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.8 mt -126.86 159.21 34.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.262 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 84.2 m -113.46 125.95 54.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 108.324 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.607 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -106.18 138.8 41.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 111.037 -179.994 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.447 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 24.6 pttt -140.28 116.89 10.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.532 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 17.6 ttp -108.25 135.29 49.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 110.97 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 40.2 p90 -144.84 173.07 12.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.973 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.487 ' SD ' HG21 ' A' ' 34' ' ' VAL . 2.0 mpp? -89.9 130.87 36.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.436 1.085 . . . . 0.0 110.998 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.637 HG13 ' O ' ' A' ' 27' ' ' VAL . 11.6 p -67.12 70.43 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.464 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -166.21 -42.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.87 80.1 25.0 Favored Pre-proline 0 C--N 1.326 -0.437 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 58.69 4.94 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.511 1.795 . . . . 0.0 111.004 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 66.7 t60 -154.51 -45.83 0.09 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.568 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 58.7 t -100.48 112.0 63.67 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 33' ' ' PRO . . . . . 0.519 ' HG3' ' NH2' ' A' ' 36' ' ' ARG . 18.3 Cg_endo -75.04 -179.75 5.3 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.475 1.776 . . . . 0.0 110.984 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.487 HG21 ' SD ' ' A' ' 26' ' ' MET . 23.0 t -127.67 -56.14 1.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.277 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.462 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 93.0 mttt -121.9 146.07 47.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.328 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.519 ' NH2' ' HG3' ' A' ' 33' ' ' PRO . 13.8 mtt180 -153.66 129.62 10.26 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 110.31 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.479 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -168.97 -171.17 34.45 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.486 1.116 . . . . 0.0 111.014 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 97.5 m -89.92 164.52 14.54 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.346 -0.983 . . . . 0.0 108.346 179.94 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.6 tt -164.49 160.93 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.32 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 9.7 p-10 -108.12 -52.21 2.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 179.933 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 13.8 m -107.78 124.99 64.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.442 1.089 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 34.5 t -79.77 118.42 72.33 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.136 . . . . 0.0 108.317 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 179.76 5.77 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.513 1.796 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 34.8 ttpt -89.11 157.96 18.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.257 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.9 m -96.62 159.75 14.76 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.979 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 18.5 p -119.86 -175.99 3.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 110.029 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.8 mt -85.11 -8.86 58.45 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.8 tt -102.55 -72.45 0.69 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.097 . . . . 0.0 109.318 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 13.1 m -92.14 154.46 3.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 109.321 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 80.0 mttt -127.88 112.03 14.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.532 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.4 m-85 -101.52 86.59 2.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 110.997 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 74.2 t -91.47 127.03 44.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.5 m -110.35 142.54 41.87 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 108.303 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -131.46 143.35 50.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 108.298 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 26.5 p-10 -92.64 34.81 1.05 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.463 1.102 . . . . 0.0 109.298 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 3.0 p -123.88 147.57 47.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.122 . . . . 0.0 110.411 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 11.9 m-20 -72.27 154.88 40.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.572 1.17 . . . . 0.0 109.298 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 24.3 pttm 39.92 43.78 1.3 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 13.8 p -99.91 -40.34 7.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 108.273 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 33.4 p-10 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.127 . . . . 0.0 109.26 -179.92 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.3 mp . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.265 -0.642 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.7 ttmp? -130.49 114.94 16.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.157 . . . . 0.0 109.235 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.861 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 58.3 m -107.99 148.29 29.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 108.317 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 45.8 mttm -100.64 160.0 14.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.11 . . . . 0.0 109.289 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 33.8 mtmt -108.17 -170.75 1.73 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.475 HD21 ' HG2' ' A' ' 33' ' ' PRO . 0.2 OUTLIER -90.32 173.98 7.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.152 . . . . 0.0 109.313 -179.987 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.701 HG23 ' HA ' ' A' ' 8' ' ' PRO . 7.1 p -47.26 139.76 7.42 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.701 ' HA ' HG23 ' A' ' 7' ' ' VAL . 18.0 Cg_endo -74.99 169.41 74.64 Favored 'Cis proline' 0 C--N 1.36 1.164 0 C-N-CA 121.003 -2.499 . . . . 0.0 110.997 -0.023 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.429 ' C ' HD13 ' A' ' 9' ' ' LEU . 2.1 tm? -60.85 111.49 1.67 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 82.7 t80 -148.83 132.74 17.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 0.0 110.987 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 92.6 p -91.53 148.31 22.38 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 110.001 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.5 tttt -146.47 125.42 12.77 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 1.144 . . . . 0.0 109.328 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.0 m -80.35 128.24 33.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 110.422 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.861 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 61.9 m -62.6 114.31 11.67 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.583 1.177 . . . . 0.0 108.289 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 162.3 37.25 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.514 1.797 . . . . 0.0 110.951 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -42.47 131.76 3.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.318 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.89 -42.99 1.78 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.509 1.13 . . . . 0.0 111.009 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -109.15 129.12 55.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 0.783 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 87.3 m-20 -131.92 7.78 4.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.539 1.149 . . . . 0.0 109.328 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.5 mt -128.1 164.24 22.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 39.4 m -112.91 129.3 56.52 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 0.0 108.278 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.5 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.6 OUTLIER -111.62 142.78 43.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.449 1.093 . . . . 0.0 111.033 179.98 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.454 ' CG ' ' O ' ' A' ' 23' ' ' LYS . 24.2 pttt -140.53 111.15 6.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 109.258 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.519 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 8.0 tmm? -99.96 131.7 45.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 111.0 179.945 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.539 ' CZ ' ' HB2' ' A' ' 50' ' ' LYS . 33.7 p90 -143.8 155.29 44.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 110.987 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.615 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -89.7 130.95 35.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.143 . . . . 0.0 110.977 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.639 HG13 ' O ' ' A' ' 27' ' ' VAL . 12.6 p -65.74 73.36 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.471 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -165.23 -41.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 0.0 109.281 179.946 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.93 78.11 23.57 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 109.321 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 59.17 5.13 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.463 1.77 . . . . 0.0 110.983 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 42.7 t60 -155.09 -51.16 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.551 1.157 . . . . 0.0 109.541 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.3 t -99.74 121.27 55.01 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.112 . . . . 0.0 109.33 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' PRO . . . . . 0.475 ' HG2' HD21 ' A' ' 6' ' ' LEU . 18.3 Cg_endo -74.96 162.51 37.1 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.474 1.776 . . . . 0.0 111.026 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.615 HG21 ' SD ' ' A' ' 26' ' ' MET . 93.8 t -98.46 -55.43 6.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 109.268 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.564 ' HG3' HG12 ' A' ' 34' ' ' VAL . 99.4 mttt -142.38 142.14 32.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.271 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.4 ' HB2' HD12 ' A' ' 6' ' ' LEU . 35.7 mtp180 -142.7 129.28 20.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.306 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -164.96 -159.63 11.51 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.502 1.126 . . . . 0.0 111.035 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 95.7 m -98.53 166.72 11.22 Favored 'General case' 0 C--N 1.324 -0.515 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 6.7 tt -160.92 158.13 2.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.509 1.13 . . . . 0.0 109.316 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 44.9 t0 -102.73 -48.11 4.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 0.0 109.259 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 71.3 t -117.97 126.03 74.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.115 . . . . 0.0 109.332 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 35.5 t -78.02 116.91 62.5 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 108.265 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 178.33 7.42 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.525 1.803 . . . . 0.0 111.015 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 20.5 ttpt -83.29 170.17 14.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 20.6 m -109.9 159.33 17.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 109.998 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 93.4 p -123.49 -176.44 3.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.123 . . . . 0.0 110.023 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 65.0 mt -84.82 -15.52 44.56 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 66.0 tp -98.83 -67.54 0.84 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.443 ' CG1' ' CG ' ' A' ' 24' ' ' MET . 16.8 t -93.05 142.04 13.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.539 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 36.7 mmtt -119.7 112.89 19.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 109.295 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.519 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 28.4 m-85 -103.86 99.74 9.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 110.994 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 53.5 t -103.91 131.26 52.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.9 m -115.96 163.26 16.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 108.339 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.5 p -151.75 148.49 27.95 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.479 1.112 . . . . 0.0 108.324 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 2.9 p-10 -104.04 49.24 0.82 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.463 1.102 . . . . 0.0 109.291 -179.948 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -140.48 151.31 44.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.435 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.407 ' O ' ' C ' ' A' ' 58' ' ' LYS . 68.8 m-20 -73.04 152.03 41.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 109.281 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 57' ' ' ASP . 58.7 pttt 39.88 46.16 1.65 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 109.262 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 17.0 p -100.4 -46.65 5.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.448 1.092 . . . . 0.0 108.253 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 23.1 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.308 179.974 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 47.8 tttm -104.56 109.6 21.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.32 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.857 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 35.3 m -112.1 141.83 45.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 108.314 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -100.12 155.64 17.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.143 . . . . 0.0 109.261 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 6.4 mptt . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.326 179.99 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 81.0 p . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.035 -0.357 . . . . 0.0 110.035 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 51.0 tttp -160.23 149.97 17.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 26.3 m -86.89 123.2 31.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.151 . . . . 0.0 110.396 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.857 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 64.0 m -44.75 114.2 1.99 Allowed Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 108.275 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 167.61 26.66 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.477 1.778 . . . . 0.0 111.014 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -40.45 130.53 2.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.334 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 117.59 -44.91 1.34 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.476 1.11 . . . . 0.0 111.008 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 6.8 mptt -116.47 137.28 52.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 0.751 . . . . 0.0 109.302 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 32.1 m-80 -135.71 9.09 3.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 109.276 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 16.1 mt -133.18 160.5 37.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.445 1.091 . . . . 0.0 109.312 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 10.1 m -107.92 137.95 45.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 0.0 108.238 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.561 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -118.83 141.16 48.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 111.04 179.932 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.491 ' CG ' ' O ' ' A' ' 23' ' ' LYS . 2.6 pttp -140.31 109.68 6.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.265 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.627 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 16.0 ttp -99.51 135.13 41.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 110.997 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.52 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 34.2 p90 -148.22 173.41 13.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 110.98 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.461 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.1 mpp? -93.99 129.52 40.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 111.021 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.637 HG13 ' O ' ' A' ' 27' ' ' VAL . 12.6 p -66.14 72.58 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.307 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.461 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -165.75 -42.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.284 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.85 79.81 24.6 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.261 -179.941 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 56.99 4.4 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.496 1.788 . . . . 0.0 111.006 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 63.8 t-80 -150.7 -49.3 0.12 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.601 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 62.9 t -99.51 116.34 65.0 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.31 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 178.12 7.69 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.53 1.805 . . . . 0.0 110.984 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.513 HG12 ' HG3' ' A' ' 35' ' ' LYS . 95.3 t -118.53 -57.9 3.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.255 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.513 ' HG3' HG12 ' A' ' 34' ' ' VAL . 5.3 mtmp? -134.84 141.98 46.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 109.276 -179.938 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 4.1 mtt180 -143.87 127.17 16.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 110.282 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.417 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -159.07 -152.66 6.53 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.508 1.13 . . . . 0.0 111.005 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 40.8 m -105.67 164.97 11.5 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 7.5 tt -160.08 158.63 2.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.357 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 9.8 p-10 -96.86 -54.28 3.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.306 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.5 p -116.03 135.64 55.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.142 . . . . 0.0 109.298 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.9 t -81.69 116.35 62.58 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 108.317 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 177.48 8.52 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.487 1.782 . . . . 0.0 110.993 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 60.6 tttm -89.01 155.48 19.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 109.322 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.3 m -90.05 164.13 14.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.105 . . . . 0.0 109.953 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 83.4 p -123.94 -176.9 3.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 110.007 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.8 mt -85.06 -13.76 49.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.278 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . 0.575 ' O ' HG12 ' A' ' 27' ' ' VAL . 4.0 tt -99.87 -67.64 0.84 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.554 1.158 . . . . 0.0 109.299 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -96.93 159.85 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 109.272 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.52 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 11.1 mtmt -135.3 120.23 18.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 109.325 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.627 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 10.5 m-85 -108.3 94.84 5.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.992 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 44.8 t -93.73 127.14 45.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.107 . . . . 0.0 109.292 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 8.4 m -109.11 162.66 14.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 108.263 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.5 p -154.97 149.96 26.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 108.288 -179.939 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 3.8 p30 -112.89 50.19 0.89 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.15 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -138.07 157.7 45.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 1.102 . . . . 0.0 110.334 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.406 ' O ' ' C ' ' A' ' 58' ' ' LYS . 67.6 m-20 -70.13 144.89 51.91 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 57' ' ' ASP . 35.0 ttmt 40.16 52.25 2.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 20.2 p -100.11 -49.03 4.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.107 . . . . 0.0 108.28 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 26.1 p-10 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.332 179.983 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.0 mp . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 17.2 ttmm -130.06 117.68 20.37 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.539 1.149 . . . . 0.0 109.258 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.639 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 11.5 m -110.18 153.87 24.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 108.279 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.6 mmtp -101.02 159.91 14.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.42 1.075 . . . . 0.0 109.352 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 13.5 mtmm . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.312 179.995 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 99.7 p . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.004 -0.369 . . . . 0.0 110.004 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 23.0 tptm -153.55 130.21 10.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 109.344 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 21.8 m -84.18 136.65 33.88 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.506 1.129 . . . . 0.0 110.424 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.639 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 59.1 m -68.14 113.98 18.27 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 0.0 108.319 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 171.69 17.84 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.547 1.814 . . . . 0.0 111.018 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -46.58 133.11 10.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 109.292 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.53 -43.26 1.73 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.533 1.145 . . . . 0.0 111.016 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 39.5 mttp -114.39 134.02 55.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 0.754 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 25.2 m-80 -136.79 11.89 3.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 0.0 109.251 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 13.2 mt -132.6 157.97 43.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.112 . . . . 0.0 109.335 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 5.3 m -109.74 134.35 52.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.119 . . . . 0.0 108.346 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.558 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -114.09 138.84 49.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.969 -179.963 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 21.5 tttt -140.92 107.2 5.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.541 1.151 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.532 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 15.8 ttp -100.74 143.12 31.28 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.532 1.145 . . . . 0.0 110.981 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.431 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 20.3 p90 -145.27 172.15 13.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.461 1.101 . . . . 0.0 111.036 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.607 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -90.05 132.32 35.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 110.999 179.979 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.678 HG13 ' O ' ' A' ' 27' ' ' VAL . 10.3 p -66.43 73.89 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.306 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.71 -41.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.269 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -120.76 78.91 31.0 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 55.77 4.06 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.498 1.789 . . . . 0.0 111.005 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 14.6 t-80 -149.5 -47.56 0.14 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.421 1.076 . . . . 0.0 109.655 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 49.6 t -100.75 120.61 55.26 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 0.0 109.301 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 178.71 6.91 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.529 1.805 . . . . 0.0 110.963 -179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.607 HG21 ' SD ' ' A' ' 26' ' ' MET . 47.6 t -126.49 -53.59 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.442 1.089 . . . . 0.0 109.258 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.508 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 6.7 mtpm? -125.7 142.84 51.31 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.141 . . . . 0.0 109.337 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.508 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 8.0 mtp180 -150.31 121.65 7.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 110.326 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.401 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -158.94 -163.03 12.48 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.528 1.142 . . . . 0.0 110.975 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 56.5 m -95.46 166.03 12.06 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.315 -0.995 . . . . 0.0 108.315 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.2 tt -164.18 156.52 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.565 1.166 . . . . 0.0 109.313 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 45.9 t0 -102.3 -50.37 3.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.576 1.172 . . . . 0.0 109.313 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.1 p -112.61 125.95 69.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.252 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.5 t -71.66 116.97 53.21 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 108.315 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.0 168.04 25.72 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.52 1.8 . . . . 0.0 110.959 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -78.91 173.55 12.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 25.2 m -107.87 159.16 16.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 110.039 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 83.8 p -123.68 179.91 4.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.033 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.6 mt -85.23 -12.66 52.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.282 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 40.5 tp -96.67 -66.81 0.88 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.56 1.163 . . . . 0.0 109.351 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 33.0 m -104.32 143.44 15.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.161 . . . . 0.0 109.297 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.431 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 10.6 mmtp -112.7 119.55 38.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.428 1.08 . . . . 0.0 109.322 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.532 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.5 m-85 -104.59 111.25 23.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.994 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 54.9 t -112.71 123.16 68.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 109.29 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 1.9 m -108.06 157.12 18.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 108.265 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -147.89 154.81 40.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 108.326 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 30.6 p30 -111.06 44.54 1.28 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.531 1.145 . . . . 0.0 109.286 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.1 p -135.6 155.19 50.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 110.386 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -72.33 150.8 43.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 0.0 109.33 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 44.1 mtmt 42.15 44.72 3.28 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.111 . . . . 0.0 109.323 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 13.9 p -98.79 -47.29 5.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 108.318 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 16.5 p-10 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 179.976 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . 0.502 ' O ' HG23 ' A' ' 13' ' ' THR . 3.5 mm? . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 35.6 ttmt -110.71 106.59 15.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.439 1.087 . . . . 0.0 109.321 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.821 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 23.9 m -108.21 140.59 41.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 108.296 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 55.6 mtpt -101.51 148.67 24.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 109.276 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 7.2 mptt . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.285 -179.982 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 89.8 p . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.004 -0.369 . . . . 0.0 110.004 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 32.4 ttmt -164.97 145.25 7.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.318 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.502 HG23 ' O ' ' A' ' 1' ' ' LEU . 40.5 m -82.41 128.23 34.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 110.448 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.821 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 25.4 m -51.27 110.59 1.86 Allowed Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 108.305 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 174.3 13.03 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.474 1.776 . . . . 0.0 110.956 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -42.72 131.61 3.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.28 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.18 -43.24 1.73 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.453 1.096 . . . . 0.0 110.997 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.512 ' CB ' ' HB3' ' A' ' 38' ' ' CYS . 6.5 mptt -116.92 136.41 52.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 0.762 . . . . 0.0 109.288 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 27.8 m-80 -133.95 8.1 3.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.273 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 16.3 mt -139.32 162.31 35.33 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.544 1.153 . . . . 0.0 109.331 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.403 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 4.0 m -109.16 136.17 49.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 1.109 . . . . 0.0 108.32 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.516 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -115.72 139.3 50.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 110.999 -179.973 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -140.1 107.62 5.58 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.48 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 21.3 ttp -99.77 139.73 35.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.11 . . . . 0.0 111.024 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 34.9 p90 -144.65 173.26 11.98 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.121 . . . . 0.0 111.051 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.464 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.0 mpp? -90.34 132.61 35.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.544 1.152 . . . . 0.0 110.978 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.744 HG11 ' O ' ' A' ' 47' ' ' LEU . 8.9 p -66.39 72.63 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.464 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -166.26 -41.98 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.455 1.097 . . . . 0.0 109.319 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.97 78.76 24.55 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.268 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 58.16 4.82 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.48 1.779 . . . . 0.0 111.001 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 61.2 t60 -152.03 -47.81 0.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.623 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 48.6 t -99.95 121.26 54.7 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -178.44 4.18 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.499 1.789 . . . . 0.0 111.01 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 91.3 t -128.29 -61.0 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.273 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 55.4 mttm -122.84 127.75 49.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.291 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 5.2 mtm180 -133.34 118.49 18.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 110.302 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -152.02 -157.68 8.06 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.512 ' HB3' ' CB ' ' A' ' 18' ' ' LYS . 11.4 m -100.48 162.41 12.95 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.269 -1.011 . . . . 0.0 108.269 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.3 tt -157.76 155.61 4.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 51.3 t0 -98.41 -53.1 3.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.261 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 15.4 m -115.74 132.91 63.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 33.0 t -74.65 114.43 34.11 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 108.34 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 175.79 10.77 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.447 1.762 . . . . 0.0 111.008 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 28.8 tttt -82.86 173.8 11.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.299 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 5.8 m -110.02 161.28 15.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 110.013 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.2 p -128.23 -179.46 5.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 110.034 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . 0.744 ' O ' HG11 ' A' ' 27' ' ' VAL . 64.1 mt -84.81 -13.17 51.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.452 1.095 . . . . 0.0 109.277 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.3 tt -97.38 -66.29 0.91 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.467 1.105 . . . . 0.0 109.298 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 25.2 m -106.11 134.9 46.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.276 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 17.5 mmtt -110.15 117.51 33.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 109.323 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.48 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 12.1 m-85 -102.4 113.04 26.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 111.024 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 46.1 t -114.94 123.96 71.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.0 m -103.91 159.74 15.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.123 . . . . 0.0 108.329 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -155.68 152.26 28.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.162 . . . . 0.0 108.33 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 25.2 p30 -113.28 53.85 0.75 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.155 . . . . 0.0 109.327 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -140.13 155.96 46.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 110.409 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 69.6 m-20 -67.76 146.16 54.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 10.1 tttm 40.43 51.05 2.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.442 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 6.8 p -100.49 -48.6 4.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 108.275 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.442 ' N ' ' SG ' ' A' ' 59' ' ' CYS . 19.2 p-10 . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.494 1.121 . . . . 0.0 109.325 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 27.7 mt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 7.5 ttpt -144.07 118.78 9.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.58 1.175 . . . . 0.0 109.318 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.501 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 12.5 m -120.2 155.07 33.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 108.273 -179.926 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 30.7 mtmt -105.38 168.34 9.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.321 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 85.7 mttt . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.15 . . . . 0.0 109.334 179.999 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 79.9 p . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.979 -0.378 . . . . 0.0 109.979 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.9 tptm -146.69 131.59 18.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 109.266 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 99.0 m -83.79 142.54 30.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 110.416 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.501 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 62.8 m -81.4 114.74 51.83 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 108.285 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 160.36 40.04 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.515 1.797 . . . . 0.0 111.012 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -41.86 130.83 3.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.284 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 117.91 -44.42 1.43 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.509 1.13 . . . . 0.0 110.993 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 75.6 mttt -103.95 135.03 46.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 0.763 . . . . 0.0 109.29 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 94.6 m-20 -140.25 14.12 2.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.304 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 17.3 mt -135.79 157.35 47.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 109.296 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 25.7 m -108.75 127.83 54.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.552 1.158 . . . . 0.0 108.284 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.537 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -108.11 140.59 41.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 111.025 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.8 tttm -140.63 109.61 6.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.324 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.622 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 19.4 ttp -100.53 138.61 37.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 110.974 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.434 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 32.0 p90 -149.62 173.03 14.1 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.556 1.16 . . . . 0.0 111.011 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.515 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -94.24 132.0 39.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.13 . . . . 0.0 111.019 -179.973 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.625 HG13 ' O ' ' A' ' 27' ' ' VAL . 14.3 p -67.15 75.03 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.451 1.095 . . . . 0.0 109.284 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.41 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -169.96 -41.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -120.49 78.52 28.37 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.448 1.093 . . . . 0.0 109.26 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 53.19 3.26 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.507 1.793 . . . . 0.0 111.024 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 49.1 t60 -146.81 -50.36 0.2 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 109.615 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.2 t -99.85 115.76 65.29 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.316 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 178.34 7.4 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.48 1.779 . . . . 0.0 110.988 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.515 HG21 ' SD ' ' A' ' 26' ' ' MET . 61.7 t -120.24 -47.45 3.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.446 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 56.0 mtpt -137.41 152.51 49.7 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.446 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 30.4 mtm180 -159.44 125.06 4.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.54 1.15 . . . . 0.0 110.301 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -162.37 -161.12 11.7 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.543 1.152 . . . . 0.0 110.976 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 84.6 m -94.35 165.2 12.69 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.295 -1.002 . . . . 0.0 108.295 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 6.0 tt -165.1 153.9 1.96 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 0.0 109.287 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.3 t0 -94.51 -56.06 2.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 109.355 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.1 p -110.47 134.65 52.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.15 . . . . 0.0 109.272 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.1 t -79.31 121.43 82.93 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 108.307 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 174.38 12.89 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.527 1.803 . . . . 0.0 111.023 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 36.0 tttt -84.17 170.98 13.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.439 1.087 . . . . 0.0 109.355 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 31.1 m -109.23 160.87 15.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 109.995 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.9 p -127.19 -176.08 3.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 109.989 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . 0.547 ' O ' HG11 ' A' ' 27' ' ' VAL . 65.4 mt -85.21 -22.48 28.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.264 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . 0.454 ' O ' HG12 ' A' ' 27' ' ' VAL . 61.1 tp -90.01 -64.26 1.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.318 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 1.2 t -97.39 153.62 3.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.276 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.434 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 24.2 mmtp -129.59 114.41 16.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.622 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 10.7 m-85 -103.22 114.17 28.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 111.017 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 42.2 t -115.28 123.83 71.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 0.0 109.332 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.4 m -110.4 159.84 17.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 108.28 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -150.37 144.74 25.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.523 1.139 . . . . 0.0 108.308 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 29.6 p-10 -101.59 46.66 0.93 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -137.54 151.56 48.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.1 . . . . 0.0 110.387 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -71.09 151.08 44.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.304 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 14.6 tttt 40.11 46.98 1.94 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.294 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 17.7 p -99.95 -47.38 5.04 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.087 . . . . 0.0 108.298 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 22.2 p-10 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 0.0 109.315 -179.984 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.1 mm? . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.4 mptt -105.36 125.08 50.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.261 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.805 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 74.2 m -101.58 140.56 35.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 108.333 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 32.8 mtpt -108.93 165.83 11.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.26 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 44.7 mttp . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.12 . . . . 0.0 109.307 179.97 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 94.8 p . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.012 -0.366 . . . . 0.0 110.012 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.2 tppt? -149.62 138.59 21.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 109.297 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.1 m -82.6 135.02 35.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 110.408 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.805 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 21.2 m -60.0 111.21 3.59 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 108.317 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 168.96 23.68 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.488 1.783 . . . . 0.0 111.027 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -46.58 129.75 11.09 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 109.263 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.56 -43.66 1.61 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.462 1.101 . . . . 0.0 110.982 179.938 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 4.9 mptt -108.16 139.99 42.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 0.76 . . . . 0.0 109.243 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.5 m-80 -143.88 17.55 1.79 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 27.9 mt -136.13 158.82 43.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 0.0 109.233 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.496 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 92.0 m -113.25 123.79 51.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 108.244 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.572 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -100.36 140.9 33.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 110.985 179.957 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.0 tttm -139.11 115.41 10.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.433 ' CG ' ' CG2' ' A' ' 49' ' ' VAL . 5.3 tmm? -102.44 131.03 49.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.498 1.124 . . . . 0.0 111.036 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.46 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 32.2 p90 -148.32 172.65 14.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 111.045 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.441 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.1 mpp? -90.01 130.04 36.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 111.028 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.666 HG13 ' O ' ' A' ' 27' ' ' VAL . 11.3 p -66.5 74.26 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.557 1.161 . . . . 0.0 109.317 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -169.91 -41.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.265 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.29 79.55 36.0 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 109.286 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 55.9 4.09 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.501 1.79 . . . . 0.0 111.059 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 14.1 t-80 -148.99 -46.27 0.14 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.625 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 65.2 t -103.81 106.31 52.06 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.293 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . 0.445 ' HG2' ' NE ' ' A' ' 36' ' ' ARG . 18.3 Cg_endo -75.01 -178.32 4.09 Favored 'Trans proline' 0 C--N 1.361 1.204 0 O-C-N 124.491 1.785 . . . . 0.0 110.99 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 47.4 t -122.37 -52.63 2.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.535 1.147 . . . . 0.0 109.317 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.487 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 77.3 mttt -126.02 156.42 39.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.487 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 9.3 mtm180 -161.25 129.11 4.25 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.475 1.109 . . . . 0.0 110.294 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.422 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -164.93 -165.44 22.23 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.437 1.086 . . . . 0.0 110.985 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.607 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 6.2 m -93.89 165.35 12.71 Favored 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 108.346 -0.983 . . . . 0.0 108.346 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.6 tt -166.63 158.24 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 11.1 p-10 -103.7 -54.82 2.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 17.7 m -109.06 124.87 66.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.343 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 32.9 t -71.28 122.42 87.0 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 108.329 -179.966 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 174.07 13.42 Favored 'Trans proline' 0 C--N 1.359 1.132 0 O-C-N 124.568 1.825 . . . . 0.0 110.995 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 57.1 tttt -81.48 166.36 20.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 109.314 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 5.2 m -109.89 167.21 10.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.464 1.102 . . . . 0.0 110.03 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . 0.404 ' OG ' HG12 ' A' ' 49' ' ' VAL . 60.5 p -128.9 -177.29 4.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.097 . . . . 0.0 110.0 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 65.0 mt -83.88 -9.28 58.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.105 . . . . 0.0 109.279 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . 0.434 ' O ' HG12 ' A' ' 27' ' ' VAL . 54.8 tp -105.6 -68.77 0.85 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 109.274 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.433 ' CG2' ' CG ' ' A' ' 24' ' ' MET . 7.8 p -90.0 147.82 4.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.278 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.46 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 43.7 tttp -126.63 116.39 20.93 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.323 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 12.1 m-85 -103.56 97.0 7.11 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 110.98 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 25.0 t -97.09 127.17 49.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 5.5 m -113.58 151.21 31.95 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 108.268 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -144.54 150.02 36.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 108.323 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.8 p-10 -106.4 49.46 0.8 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.308 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -135.14 152.33 51.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.572 1.17 . . . . 0.0 110.39 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 44.4 m-20 -69.77 142.28 53.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 53.0 mtpt 44.51 50.52 8.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.322 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.406 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 13.7 p -99.26 -47.63 5.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 108.246 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.496 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 30.0 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.302 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.1 mp . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 19.4 ptmt -110.64 126.67 54.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.319 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.813 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 60.8 m -116.88 145.46 43.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.11 . . . . 0.0 108.304 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 42.8 mtmt -97.95 146.06 25.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 109.32 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 51.3 mttp . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 109.28 -179.969 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 82.2 p . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.018 -0.364 . . . . 0.0 110.018 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 47.3 tttp -153.47 145.72 23.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.29 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 33.3 m -81.51 124.28 29.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 110.396 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.813 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 23.6 m -48.24 118.17 6.39 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 108.35 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 160.97 39.48 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.535 1.808 . . . . 0.0 110.988 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -40.03 131.53 1.97 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.454 1.096 . . . . 0.0 109.302 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 117.33 -44.26 1.48 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.485 1.116 . . . . 0.0 111.007 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 6.7 mptt -111.7 139.82 46.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 0.774 . . . . 0.0 109.27 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 88.6 m-20 -140.16 14.2 2.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.558 1.161 . . . . 0.0 109.291 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 14.1 mt -136.5 158.72 43.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 109.281 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.481 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 8.9 m -110.1 126.11 53.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 108.273 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.549 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -106.75 141.51 37.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 111.039 179.957 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 20.3 tttt -140.9 110.22 6.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.309 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.481 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 13.7 tmm? -99.92 135.18 41.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 110.995 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.434 ' HA ' HG23 ' A' ' 34' ' ' VAL . 44.8 p90 -140.02 173.57 11.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 111.001 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.519 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -91.68 133.65 35.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 111.007 -179.973 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.434 ' O ' HG12 ' A' ' 27' ' ' VAL . 68.9 t -67.95 74.98 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.143 . . . . 0.0 109.309 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.405 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -171.66 -40.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.442 1.089 . . . . 0.0 109.327 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.15 78.11 33.43 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.333 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 55.72 4.06 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.519 1.799 . . . . 0.0 111.021 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 14.5 t-80 -149.08 -47.92 0.14 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.443 1.089 . . . . 0.0 109.621 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 62.1 t -100.14 118.37 61.56 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 0.0 109.301 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -179.66 5.2 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.495 1.787 . . . . 0.0 111.029 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.519 HG21 ' SD ' ' A' ' 26' ' ' MET . 38.2 t -126.61 -60.78 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 7.0 mtpm? -120.92 140.01 52.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 24.1 mtp180 -143.92 124.39 13.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 110.254 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -158.32 -163.17 12.49 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.494 1.121 . . . . 0.0 110.99 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 48.9 m -97.47 165.19 12.12 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.307 -0.997 . . . . 0.0 108.307 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.7 tt -163.42 155.17 2.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 48.1 t0 -99.95 -55.0 2.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.262 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.6 p -109.64 124.97 66.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.294 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 44.2 t -72.04 115.37 37.78 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 108.295 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 173.73 14.0 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.46 1.769 . . . . 0.0 110.989 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 13.3 ttpp -81.04 172.47 13.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.348 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.2 m -109.96 162.68 14.29 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.027 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.4 p -125.49 -177.12 3.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 110.022 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.3 mt -85.1 -17.54 37.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 1.097 . . . . 0.0 109.315 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -91.65 -67.47 0.85 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.441 1.088 . . . . 0.0 109.269 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 19.4 m -105.59 150.53 8.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 109.285 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 26.3 mtpt -124.65 119.6 29.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.551 1.157 . . . . 0.0 109.337 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.481 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 12.0 m-85 -102.41 93.03 4.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 110.986 -179.93 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 18.5 t -92.06 123.56 44.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.3 m -105.93 156.56 18.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 108.276 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.4 p -146.57 145.96 30.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 0.0 108.344 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.1 p-10 -103.89 44.24 1.03 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.098 . . . . 0.0 109.348 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -132.75 151.25 52.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 110.414 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.478 ' O ' ' HG2' ' A' ' 58' ' ' LYS . 74.1 m-20 -68.97 149.41 48.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.259 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.478 ' HG2' ' O ' ' A' ' 57' ' ' ASP . 0.0 OUTLIER 38.27 48.89 1.22 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.502 1.126 . . . . 0.0 109.323 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 19.7 p -100.19 -44.57 5.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 0.0 108.283 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.481 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 14.7 p-10 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.27 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.4 mp . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.7 ttpm? -112.5 125.71 54.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.307 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.923 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 8.9 m -119.34 147.57 44.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 108.282 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 23.4 mttp -99.84 154.09 18.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.336 179.941 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 7.0 mmtp . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 179.997 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 22.9 p . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.949 -0.389 . . . . 0.0 109.949 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 55.2 tptt -152.35 142.13 21.97 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 32.4 m -80.83 124.76 29.35 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 110.388 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.923 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 53.0 m -49.97 117.87 8.08 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.133 . . . . 0.0 108.335 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 164.76 32.72 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.523 1.802 . . . . 0.0 110.974 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -41.82 130.92 3.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.244 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.35 -44.29 1.49 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.54 1.15 . . . . 0.0 110.984 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.414 ' CB ' ' HB3' ' A' ' 38' ' ' CYS . 41.0 mmtt -103.86 132.23 50.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.48 0.753 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 26.9 m-80 -134.03 9.85 3.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 17.0 mt -137.88 159.38 42.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 11.6 m -112.53 129.46 56.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 108.262 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.451 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.9 OUTLIER -110.82 140.56 45.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 111.028 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 9.7 ptmt -140.8 109.79 6.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.461 1.101 . . . . 0.0 109.294 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.484 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 28.5 ttp -101.61 139.79 36.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.955 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.642 ' CE2' ' HB3' ' A' ' 50' ' ' LYS . 12.1 p90 -139.14 165.03 28.24 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 0.0 110.994 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.449 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -89.87 132.21 35.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 0.0 110.979 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.489 ' O ' HG12 ' A' ' 27' ' ' VAL . 69.8 t -66.11 73.75 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.282 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.07 -41.81 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.544 1.153 . . . . 0.0 109.304 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.57 79.42 21.99 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 0.0 109.306 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 58.45 4.88 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.538 1.81 . . . . 0.0 111.012 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 12.8 t-80 -154.06 -47.83 0.09 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.103 . . . . 0.0 109.636 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 38.9 t -104.39 127.45 29.03 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.286 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -177.19 3.3 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.488 1.783 . . . . 0.0 110.956 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.428 HG21 ' SD ' ' A' ' 26' ' ' MET . 96.3 t -127.56 -48.82 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.428 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 26.1 mtpt -133.45 136.79 45.39 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.525 1.141 . . . . 0.0 109.307 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.428 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 6.1 mtp180 -142.45 118.88 10.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 110.262 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -155.27 -164.8 13.44 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.519 1.137 . . . . 0.0 110.968 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.414 ' HB3' ' CB ' ' A' ' 18' ' ' LYS . 68.8 m -95.19 168.59 10.65 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.315 -0.995 . . . . 0.0 108.315 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.4 tt -166.47 159.52 0.96 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.441 1.088 . . . . 0.0 109.295 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.7 t0 -106.33 -51.54 2.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.5 m -110.11 125.7 67.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 40.7 t -74.36 116.27 51.36 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 108.323 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 173.8 13.9 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.491 1.785 . . . . 0.0 111.016 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 75.0 tttt -85.76 161.0 19.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.164 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 29.1 m -92.53 160.46 15.04 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.126 . . . . 0.0 109.993 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.4 p -123.12 179.35 4.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 110.025 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 66.1 mt -85.74 -11.83 52.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.6 tt -96.12 -63.26 1.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.58 1.175 . . . . 0.0 109.337 179.93 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 21.3 m -105.68 166.62 3.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 109.357 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.642 ' HB3' ' CE2' ' A' ' 25' ' ' PHE . 7.6 tptt -132.39 116.83 17.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.484 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.0 m-85 -103.42 103.78 13.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.537 1.148 . . . . 0.0 110.992 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 82.9 t -106.66 124.28 62.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.552 1.158 . . . . 0.0 109.296 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 7.1 m -104.89 161.77 13.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 0.0 108.311 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.5 p -154.31 148.88 26.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 108.305 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 4.6 p30 -109.11 51.45 0.74 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.561 1.163 . . . . 0.0 109.284 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -141.59 151.07 42.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 110.433 179.943 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 -67.98 149.67 49.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 37.4 ttpt 40.2 48.51 2.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 15.6 p -100.42 -48.05 4.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 108.326 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 15.2 p-10 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.275 -179.986 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -134.63 129.06 34.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.084 . . . . 0.0 109.32 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.7 m -138.24 162.12 35.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 108.281 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 7.3 mtmp? -100.34 167.11 10.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 14.4 mtpp . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 179.981 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 92.2 p . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.996 -0.372 . . . . 0.0 109.996 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.0 ptmt -152.43 154.29 35.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 26.3 m -90.92 132.19 36.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 110.453 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 58.6 m -58.07 119.19 32.6 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 108.314 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.408 ' O ' ' C ' ' A' ' 16' ' ' ALA . 18.3 Cg_endo -75.01 158.78 41.96 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.534 1.807 . . . . 0.0 110.972 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.408 ' C ' ' O ' ' A' ' 15' ' ' PRO . . . -39.78 130.27 1.96 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.59 -43.84 1.58 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.5 1.125 . . . . 0.0 110.995 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.412 ' HB3' ' N ' ' A' ' 39' ' ' ILE . 6.8 mptt -110.11 135.21 51.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 0.747 . . . . 0.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 33.8 m-80 -138.18 12.75 2.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 35.6 mt -132.7 159.54 39.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 3.8 m -107.93 120.83 43.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 108.308 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.545 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -104.47 140.98 37.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.967 -179.957 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -140.05 109.67 6.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.547 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 7.1 tmm? -99.94 138.22 37.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 111.019 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.555 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 10.7 p90 -150.03 168.75 22.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 111.038 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.565 ' SD ' HG21 ' A' ' 34' ' ' VAL . 2.0 mpp? -91.84 126.41 36.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 111.004 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.49 ' CG2' ' HB2' ' A' ' 50' ' ' LYS . 96.4 t -69.01 78.08 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 109.271 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -176.04 -38.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.331 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.73 79.58 23.39 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 58.71 4.97 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.482 1.78 . . . . 0.0 111.036 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 15.0 t-80 -152.67 -47.29 0.1 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.125 . . . . 0.0 109.632 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 61.2 t -100.11 118.14 62.0 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 176.23 10.18 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.487 1.783 . . . . 0.0 110.995 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.565 HG21 ' SD ' ' A' ' 26' ' ' MET . 74.3 t -115.59 -61.9 2.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.49 ' HG3' HG12 ' A' ' 34' ' ' VAL . 24.8 mtpp -141.22 147.8 38.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 109.265 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 60.0 mtt180 -147.12 127.51 14.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 110.328 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.42 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -163.46 -158.47 9.91 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.47 1.106 . . . . 0.0 111.004 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 69.7 m -99.42 163.97 12.3 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.274 -1.01 . . . . 0.0 108.274 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.412 ' N ' ' HB3' ' A' ' 18' ' ' LYS . 5.4 tt -159.15 160.15 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 38.2 t0 -96.32 -57.14 2.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.2 p -115.55 137.59 48.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 20.8 t -79.28 118.0 70.07 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 108.296 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 168.92 23.74 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.453 1.765 . . . . 0.0 110.948 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 10.1 tptm -78.75 149.95 32.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 109.297 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 14.2 m -89.39 162.22 15.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.012 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 91.0 p -124.73 -177.49 3.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.999 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.6 mt -84.52 -20.77 31.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 2.1 tt -91.05 -65.46 1.01 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.33 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.416 ' CG1' ' CG ' ' A' ' 24' ' ' MET . 16.6 t -95.72 161.12 2.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.555 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 61.7 tttt -135.7 115.51 13.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.254 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.547 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 49.0 m-85 -106.93 94.81 5.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 0.0 110.986 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 40.4 t -97.39 126.16 50.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.8 m -111.61 160.74 16.93 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.473 1.108 . . . . 0.0 108.314 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -149.68 147.25 27.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 108.278 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 36.1 p-10 -104.44 47.87 0.86 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.464 1.103 . . . . 0.0 109.277 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -138.94 153.65 48.25 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.385 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.427 ' O ' ' C ' ' A' ' 58' ' ' LYS . 80.5 m-20 -71.56 153.29 42.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.491 1.12 . . . . 0.0 109.309 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.427 ' C ' ' O ' ' A' ' 57' ' ' ASP . 58.2 pttt 37.84 47.22 0.84 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 16.1 p -100.35 -48.78 4.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 108.311 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 15.9 p-10 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.316 179.981 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . 0.42 ' CD1' ' O ' ' A' ' 14' ' ' CYS . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.2 tppt? -102.76 102.89 13.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.304 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.813 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 73.9 m -108.44 137.07 47.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 108.293 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 35.3 mtmt -97.5 150.11 21.43 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.427 1.079 . . . . 0.0 109.297 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.285 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 95.6 p . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.004 -0.369 . . . . 0.0 110.004 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 28.3 tptp -161.88 141.74 10.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 109.342 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.7 m -84.57 120.1 25.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 110.372 -179.911 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.813 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 50.1 m -46.2 121.17 5.94 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 108.279 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 178.38 7.34 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.486 1.782 . . . . 0.0 111.031 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -53.47 130.7 36.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 109.293 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.75 -43.86 1.59 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.513 1.133 . . . . 0.0 110.998 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.54 133.36 54.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 0.79 . . . . 0.0 109.309 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 88.5 m-20 -134.97 9.7 3.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.1 . . . . 0.0 109.291 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 14.2 mt -134.29 159.65 40.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.109 . . . . 0.0 109.263 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.451 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 8.6 m -105.73 137.49 43.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 108.355 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.596 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -117.44 140.27 49.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 111.004 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.596 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 0.0 OUTLIER -137.7 115.52 11.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 109.311 179.969 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.476 ' CG ' ' CG2' ' A' ' 49' ' ' VAL . 3.5 tmm? -101.55 130.76 47.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.558 1.161 . . . . 0.0 111.02 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.596 ' CZ ' ' HB2' ' A' ' 23' ' ' LYS . 10.3 m-85 -131.28 172.24 12.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 111.0 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.509 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -109.84 127.71 54.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.112 . . . . 0.0 111.014 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.407 ' O ' HG12 ' A' ' 27' ' ' VAL . 71.5 t -65.63 76.16 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.43 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -173.58 -39.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.336 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -125.66 75.55 70.13 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 59.38 5.13 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.499 1.789 . . . . 0.0 111.007 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 70.7 t60 -152.5 -45.86 0.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.636 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 61.8 t -99.81 126.96 35.17 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.257 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 162.09 37.75 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.517 1.798 . . . . 0.0 111.025 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.509 HG21 ' SD ' ' A' ' 26' ' ' MET . 61.9 t -107.34 -58.65 3.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.276 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.523 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 61.8 mttp -137.79 160.33 39.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.277 -179.952 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.523 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 14.6 mtm180 -161.83 126.93 3.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.338 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.447 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -160.39 -155.27 7.69 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.506 1.129 . . . . 0.0 111.011 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 52.4 m -102.26 163.22 12.36 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.288 -1.004 . . . . 0.0 108.288 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 6.5 tt -159.2 157.98 2.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 109.339 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 48.4 t0 -100.38 -55.16 2.68 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.52 1.138 . . . . 0.0 109.336 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 73.2 t -112.43 128.85 68.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.7 t -78.78 116.6 60.97 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 108.293 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -178.1 3.93 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.475 1.776 . . . . 0.0 111.006 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 25.1 tttt -88.59 175.44 7.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.361 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 17.4 m -109.97 168.07 9.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 110.011 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 100.0 p -137.22 -179.69 5.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 109.99 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -85.36 -7.56 58.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 58.2 tp -100.65 -67.15 0.87 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.476 ' CG2' ' CG ' ' A' ' 24' ' ' MET . 14.2 p -107.38 138.45 33.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.12 . . . . 0.0 109.3 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 36.2 ttmt -109.03 117.13 33.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.108 . . . . 0.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.403 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 10.5 m-85 -106.81 106.14 16.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 0.0 110.986 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 40.2 t -110.22 137.51 42.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.0 m -120.48 160.43 23.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 108.316 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -146.87 162.9 37.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 108.25 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 7.1 p30 -123.97 39.26 4.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.14 . . . . 0.0 109.268 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.2 p -130.82 152.18 50.44 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 110.424 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 58' ' ' LYS . 64.3 m-20 -64.71 147.87 52.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 57' ' ' ASP . 0.3 OUTLIER 40.13 53.04 2.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.292 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 21.5 p -100.25 -49.39 4.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 108.305 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.451 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 25.1 p-10 . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 109.269 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . 0.424 ' O ' HG23 ' A' ' 13' ' ' THR . 15.8 mt . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 61.4 tttt -115.73 104.85 12.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 1.141 . . . . 0.0 109.273 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.6 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 4.5 m -110.23 151.38 27.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 108.291 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 40.0 mtpt -97.01 156.11 16.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.574 1.171 . . . . 0.0 109.264 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.311 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 86.1 p . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.022 -0.362 . . . . 0.0 110.022 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 54.3 tptt -151.77 151.43 31.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 109.352 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.424 HG23 ' O ' ' A' ' 1' ' ' LEU . 99.8 m -87.78 120.95 29.62 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.473 1.108 . . . . 0.0 110.394 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.6 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 66.9 m -46.69 116.76 4.02 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 108.312 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 167.62 26.61 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.491 1.785 . . . . 0.0 110.975 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -40.59 133.3 2.0 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 109.295 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.67 -43.39 1.68 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.53 1.144 . . . . 0.0 110.992 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.462 ' CB ' ' HB3' ' A' ' 38' ' ' CYS . 0.2 OUTLIER -118.75 132.59 56.15 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 0.783 . . . . 0.0 109.317 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 3.2 m120 -130.95 7.51 4.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.341 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.0 mt -131.71 160.0 36.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.145 . . . . 0.0 109.251 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 3.6 m -108.1 129.41 55.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 108.292 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.614 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -110.2 139.5 45.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 110.994 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 11.0 tmtt? -140.19 111.95 7.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.54 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 6.3 tmm? -100.04 139.71 35.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.975 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.654 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 28.2 p90 -149.78 160.19 43.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.626 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -89.73 124.81 34.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 111.002 179.951 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 98.4 t -67.94 77.17 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -172.42 -39.42 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.313 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.16 80.01 19.31 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 59.59 5.19 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.477 1.777 . . . . 0.0 110.998 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 13.7 t-80 -153.86 -47.32 0.09 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 109.637 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 47.5 t -102.14 124.62 39.26 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -176.5 2.9 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.476 1.777 . . . . 0.0 110.992 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.626 HG21 ' SD ' ' A' ' 26' ' ' MET . 91.6 t -123.36 -56.9 2.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 94.2 mttt -143.85 158.97 43.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 109.279 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -158.25 122.02 4.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 110.336 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.483 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -158.94 -160.12 10.14 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.472 1.108 . . . . 0.0 111.0 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.462 ' HB3' ' CB ' ' A' ' 18' ' ' LYS . 66.6 m -100.04 160.93 13.94 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.324 -0.991 . . . . 0.0 108.324 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 5.1 tt -155.62 159.39 2.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 109.344 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 48.3 t0 -99.52 -52.97 3.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.339 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.2 p -115.55 137.52 48.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 109.307 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 38.4 t -81.64 116.84 65.52 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 108.263 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 176.69 9.59 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.52 1.8 . . . . 0.0 110.992 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 14.6 tptp -87.18 154.86 20.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.7 m -93.69 160.36 14.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 110.021 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 97.2 p -121.37 -176.06 3.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.125 . . . . 0.0 109.999 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.8 mp -84.98 -22.29 29.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.304 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 64.5 tp -90.58 -65.32 1.03 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.435 ' CG1' ' CG ' ' A' ' 24' ' ' MET . 16.6 t -98.0 158.99 3.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.654 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 6.3 ttmt -136.62 117.21 13.87 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.562 1.164 . . . . 0.0 109.313 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.54 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 57.9 m-85 -104.99 98.18 7.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.994 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 36.8 t -94.88 126.08 47.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.334 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.6 m -107.58 161.7 14.61 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.508 1.13 . . . . 0.0 108.291 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -157.8 151.4 23.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 108.28 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 31.1 p30 -112.09 41.5 1.95 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.53 1.143 . . . . 0.0 109.315 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -129.61 156.15 44.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 110.413 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 58' ' ' LYS . 66.7 m-20 -70.38 150.05 46.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 57' ' ' ASP . 77.9 tttt 40.13 46.67 1.9 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.4 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 14.8 p -100.02 -48.57 4.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.168 . . . . 0.0 108.268 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.4 ' N ' ' SG ' ' A' ' 59' ' ' CYS . 8.8 p-10 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . 1.03 ' H3 ' HD22 ' A' ' 1' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -142.1 117.16 10.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.505 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 7.9 m -120.94 156.41 32.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 108.313 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 54.4 mtmt -106.42 164.83 11.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.282 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . 0.659 ' O ' ' NH2' ' A' ' 36' ' ' ARG . 23.4 mttm . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 61.2 p . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.008 -0.367 . . . . 0.0 110.008 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 42.7 tptt -137.81 123.81 20.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.26 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 49.5 m -81.68 139.06 35.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.135 . . . . 0.0 110.356 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.505 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 53.8 m -79.65 115.2 51.87 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 108.317 179.933 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 164.88 32.43 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.476 1.777 . . . . 0.0 111.01 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -47.68 130.97 14.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 109.284 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.27 -43.85 1.6 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.519 1.137 . . . . 0.0 110.99 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.0 mttt -105.72 129.01 54.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.556 0.797 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 16.0 m120 -135.81 10.99 3.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.294 -179.968 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 11.6 mt -126.96 156.3 41.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 109.246 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.401 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 19.0 m -108.37 133.45 52.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 108.324 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.537 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -114.02 141.19 47.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.108 . . . . 0.0 110.972 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.3 ptpt -140.69 109.87 6.19 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.491 ' HB2' ' CE2' ' A' ' 51' ' ' TYR . 2.6 ttp -100.08 138.84 36.59 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 110.961 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.53 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 33.1 p90 -149.68 174.86 12.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.426 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.99 129.14 37.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 110.998 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 84.1 t -66.63 75.35 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.284 -179.952 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.426 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -170.58 -41.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.262 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.86 79.55 24.45 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.088 . . . . 0.0 109.262 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 58.41 4.85 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.472 1.775 . . . . 0.0 111.034 179.923 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 15.0 t-80 -152.33 -47.19 0.1 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.564 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.3 t -100.23 114.75 65.82 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.321 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -178.44 4.16 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.48 1.779 . . . . 0.0 110.988 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 51.3 t -127.4 -54.5 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.341 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 15.7 mtmm -130.52 146.9 52.14 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.659 ' NH2' ' O ' ' A' ' 5' ' ' LYS . 4.1 mtm180 -152.18 127.94 10.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.262 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -163.63 -162.04 13.85 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.484 1.115 . . . . 0.0 111.03 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 86.8 m -94.7 167.62 11.34 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.254 -1.017 . . . . 0.0 108.254 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 5.5 tt -165.25 158.26 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 109.281 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 5.9 p-10 -104.26 -51.31 3.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.3 p -112.18 126.46 69.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 109.287 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.6 t -75.7 116.17 52.73 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 108.303 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 163.36 35.47 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.52 1.8 . . . . 0.0 111.018 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 54.4 tttt -73.68 167.2 21.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.342 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 5.1 m -106.81 164.66 11.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.455 1.097 . . . . 0.0 109.966 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . 0.535 ' OG ' HG12 ' A' ' 49' ' ' VAL . 3.2 p -127.69 -178.44 4.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 109.992 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.8 mp -83.85 -19.7 34.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.273 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 3.8 tt -90.44 -65.89 0.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.151 . . . . 0.0 109.348 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.535 HG12 ' OG ' ' A' ' 46' ' ' SER . 9.4 p -99.05 163.22 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.297 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.53 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 21.2 mttt -137.76 123.96 20.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.254 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.491 ' CE2' ' HB2' ' A' ' 24' ' ' MET . 12.5 m-85 -113.32 96.63 6.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 111.014 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 53.2 t -95.21 126.97 47.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 2.9 m -112.4 160.94 17.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 108.353 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -150.36 150.62 31.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 108.305 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 11.2 p-10 -106.99 43.12 1.19 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 109.293 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -133.39 150.91 51.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 110.453 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -72.02 148.95 45.37 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 51.5 mtmt 42.39 46.17 3.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 20.0 p -98.95 -47.05 5.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 108.329 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.401 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 22.9 p-10 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.307 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . 0.433 ' CD1' HG23 ' A' ' 13' ' ' THR . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 33.4 mtmm -112.46 105.21 13.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.802 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 86.6 m -103.7 139.03 39.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 108.34 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.75 152.49 20.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.309 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 36.9 mttp . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 109.304 -179.979 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 11.3 p . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.023 -0.362 . . . . 0.0 110.023 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 61.4 tttt -143.6 129.36 19.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.125 . . . . 0.0 109.353 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.433 HG23 ' CD1' ' A' ' 1' ' ' LEU . 1.1 m -82.37 127.01 32.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 110.429 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.802 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 63.3 m -57.92 119.77 36.9 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 0.0 108.329 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 161.26 39.04 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.518 1.799 . . . . 0.0 111.001 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -42.14 130.62 3.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.277 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.55 -44.12 1.52 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.517 1.136 . . . . 0.0 110.991 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 15.9 mtmm -109.84 139.51 44.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 0.753 . . . . 0.0 109.322 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.2 m-80 -144.12 17.09 1.74 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.112 . . . . 0.0 109.294 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 35.0 mt -133.05 156.05 48.08 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.503 1.127 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.405 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 61.3 m -108.46 129.68 55.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.133 . . . . 0.0 108.291 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.515 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -110.72 142.04 43.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.971 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -141.21 105.94 4.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.503 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 11.7 tmm? -99.84 139.08 36.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.547 1.154 . . . . 0.0 110.997 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.51 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 4.2 p90 -143.71 165.55 27.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 110.995 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.615 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -89.97 138.31 31.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 110.979 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.645 HG13 ' O ' ' A' ' 27' ' ' VAL . 11.4 p -67.1 72.6 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -171.17 -42.56 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.56 1.162 . . . . 0.0 109.26 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -122.73 79.36 48.62 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.31 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -0.42 9.95 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.501 1.79 . . . . 0.0 111.017 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 12.7 t-80 -84.43 -53.22 5.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.593 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.435 ' HA ' ' HD3' ' A' ' 33' ' ' PRO . 30.5 t -100.39 132.13 22.94 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.501 1.126 . . . . 0.0 109.341 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . 0.435 ' HD3' ' HA ' ' A' ' 32' ' ' VAL . 18.4 Cg_endo -74.95 -171.88 1.1 Allowed 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.546 1.814 . . . . 0.0 110.978 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.615 HG21 ' SD ' ' A' ' 26' ' ' MET . 72.1 t -129.42 -65.45 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.521 ' HG3' HG12 ' A' ' 34' ' ' VAL . 6.0 mtpm? -129.17 124.75 35.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 44.3 mtm180 -129.79 133.21 46.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 110.274 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.424 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -166.26 -159.86 12.7 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.477 1.111 . . . . 0.0 110.952 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.411 ' SG ' ' HB2' ' A' ' 3' ' ' CYS . 51.3 m -95.88 166.6 11.71 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.287 -1.005 . . . . 0.0 108.287 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 5.8 tt -166.36 156.5 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.321 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.4 t0 -101.81 -55.61 2.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.575 1.172 . . . . 0.0 109.335 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 62.0 t -109.02 124.78 65.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 37.2 t -74.86 117.92 66.36 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.098 . . . . 0.0 108.312 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 171.0 19.17 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.484 1.781 . . . . 0.0 111.006 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 78.8 tttt -81.64 157.72 24.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 11.5 m -93.74 162.12 14.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.985 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 67.6 p -130.16 -177.29 4.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.982 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.9 mt -85.02 -13.12 51.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 25.5 tp -93.0 -68.3 0.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.087 . . . . 0.0 109.293 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 14.3 m -106.72 151.29 8.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.56 1.163 . . . . 0.0 109.305 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.51 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 61.3 mttm -120.15 118.15 29.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.233 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.503 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.5 m-85 -105.42 96.43 6.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 0.0 110.986 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 55.4 t -100.34 124.35 53.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 109.266 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.3 m -111.03 159.22 17.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 108.288 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -149.66 148.44 29.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 108.264 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.6 p-10 -102.22 48.32 0.88 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 109.273 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -138.57 152.49 48.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.408 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.407 ' O ' ' C ' ' A' ' 58' ' ' LYS . 69.3 m-20 -73.15 151.78 41.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 57' ' ' ASP . 22.3 pttp 39.67 45.71 1.44 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.451 1.095 . . . . 0.0 109.308 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 14.8 p -100.57 -42.38 6.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 108.287 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.405 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 15.0 p-10 . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.501 1.126 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.6 mm? . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 93.0 mttt -106.83 104.88 14.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.339 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.955 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 3.9 m -103.74 146.94 27.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 108.342 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 28.4 mtmt -115.2 171.28 7.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 109.304 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 78.3 p . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.022 -0.362 . . . . 0.0 110.022 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 51.0 tttp -164.54 140.57 5.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 109.308 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 69.0 m -85.65 123.06 30.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 110.371 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.955 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 55.2 m -46.04 108.55 0.83 Allowed Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.128 . . . . 0.0 108.308 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.07 172.29 16.64 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.446 1.761 . . . . 0.0 110.96 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -40.3 131.57 2.11 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.27 -43.36 1.7 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.535 1.147 . . . . 0.0 110.985 179.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.489 ' CB ' ' HB3' ' A' ' 38' ' ' CYS . 2.1 mptp? -116.91 133.99 55.32 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.455 0.738 . . . . 0.0 109.285 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 25.0 m-80 -131.23 7.28 4.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.254 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.0 mt -136.26 159.98 40.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 5.1 m -111.31 120.36 41.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.518 1.136 . . . . 0.0 108.315 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.408 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 1.2 p90 -101.37 139.92 36.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.981 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 11.6 tttt -138.28 112.89 8.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.293 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.431 ' CG ' ' CG2' ' A' ' 49' ' ' VAL . 9.0 tmm? -100.11 140.08 34.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 111.006 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.563 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 37.5 p90 -149.84 178.81 8.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 111.026 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.483 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -91.1 128.52 36.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.986 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 83.6 t -66.43 75.27 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.262 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.431 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -172.65 -40.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.455 1.097 . . . . 0.0 109.308 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -123.92 81.78 56.06 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.287 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 56.82 4.38 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.48 1.779 . . . . 0.0 111.007 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 17.7 t-80 -148.99 -45.83 0.14 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 109.596 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 57.4 t -99.38 109.89 56.41 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 178.24 7.53 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.541 1.811 . . . . 0.0 110.962 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.483 HG21 ' SD ' ' A' ' 26' ' ' MET . 30.7 t -126.18 -46.22 1.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.442 1.089 . . . . 0.0 109.328 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.404 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 60.6 mttm -134.3 139.27 45.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.14 . . . . 0.0 109.274 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.404 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 2.5 mtt180 -143.04 116.33 9.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.306 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -153.12 -166.12 14.15 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.502 1.126 . . . . 0.0 111.008 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.489 ' HB3' ' CB ' ' A' ' 18' ' ' LYS . 23.0 m -95.24 165.67 12.28 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.3 tt -160.28 156.0 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.314 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 9.9 p-10 -93.67 -51.23 5.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.311 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 8.8 p -121.79 142.18 39.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 109.31 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.0 t -79.55 117.03 65.02 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 108.298 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 167.83 26.17 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.469 1.773 . . . . 0.0 110.95 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -76.15 155.27 34.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.127 . . . . 0.0 109.27 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.3 m -98.0 166.37 11.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 0.0 109.976 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 78.6 p -128.57 -177.61 4.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.973 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -85.2 -19.62 31.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 3.8 tt -89.92 -65.19 1.04 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.125 . . . . 0.0 109.322 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.431 ' CG2' ' CG ' ' A' ' 24' ' ' MET . 11.1 p -102.12 161.29 3.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.563 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 19.6 mttt -135.33 128.5 31.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.13 . . . . 0.0 109.277 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 15.1 m-85 -113.89 93.21 4.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.96 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 17.3 t -90.01 120.85 39.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.137 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.1 m -109.13 151.25 26.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 108.292 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -152.57 162.92 40.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 108.249 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 2.9 p-10 -119.56 53.81 1.03 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 0.0 109.319 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -137.78 162.71 33.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 110.391 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 71.0 m-20 -72.28 145.81 47.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 83.1 tttt 40.25 48.28 2.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.128 . . . . 0.0 109.305 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -100.15 -43.84 6.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 108.368 179.935 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 14.1 p-10 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 179.983 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . 0.437 HD22 ' O ' ' A' ' 19' ' ' ASN . 3.3 mp . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 17.2 ptpt -113.07 124.39 52.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.56 1.162 . . . . 0.0 109.325 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.934 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 37.5 m -103.01 142.88 33.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 108.299 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 42.7 mtmt -111.71 172.26 7.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.288 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 72.4 p . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.004 -0.369 . . . . 0.0 110.004 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 56.2 tptt -146.58 135.92 22.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 109.319 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 31.1 m -82.56 124.68 30.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 110.384 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.934 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 5.3 m -50.0 106.76 0.67 Allowed Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.438 1.087 . . . . 0.0 108.319 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 175.15 11.63 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.496 1.788 . . . . 0.0 111.023 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -49.08 130.29 18.57 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 109.274 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.18 -44.21 1.53 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.457 1.098 . . . . 0.0 110.989 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 6.6 mptt -108.27 132.57 53.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.565 0.803 . . . . 0.0 109.311 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . 0.437 ' O ' HD22 ' A' ' 1' ' ' LEU . 15.9 m120 -135.28 10.94 3.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.306 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.3 mt -134.5 160.92 36.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.31 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.447 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 62.2 m -114.05 125.38 53.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 108.28 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.601 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -101.1 141.23 34.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.478 1.111 . . . . 0.0 110.964 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.1 tmmm? -136.4 121.8 19.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.427 ' HG2' ' CG2' ' A' ' 49' ' ' VAL . 2.3 ttm -106.85 129.7 54.65 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 111.039 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.472 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 32.6 p90 -145.01 175.67 10.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.549 1.156 . . . . 0.0 110.983 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.433 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.25 127.53 36.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 111.029 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.493 HG22 ' HB2' ' A' ' 50' ' ' LYS . 96.1 t -66.1 75.05 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.28 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.433 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -171.79 -40.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -126.83 82.31 67.76 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 54.1 3.55 Favored 'Trans proline' 0 C--N 1.359 1.101 0 O-C-N 124.512 1.796 . . . . 0.0 110.986 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 17.7 t-80 -143.81 -44.9 0.27 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.573 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 87.0 t -99.53 108.86 52.86 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 109.3 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -179.83 5.38 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.496 1.787 . . . . 0.0 110.971 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 36.9 t -130.99 -50.83 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.308 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.47 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 53.7 mttp -129.04 157.77 40.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.293 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.47 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 28.0 mtm180 -160.6 130.21 5.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 110.324 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.445 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -163.91 -173.19 32.3 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.5 1.125 . . . . 0.0 110.979 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . 0.52 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 4.1 m -89.74 163.57 15.03 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.7 tt -161.9 160.89 1.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.291 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 32.2 t0 -104.91 -53.97 2.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.341 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.4 m -114.76 125.35 72.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.123 . . . . 0.0 109.336 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 8.8 t -66.74 121.32 77.02 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.495 1.122 . . . . 0.0 108.263 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 173.47 14.46 Favored 'Trans proline' 0 C--N 1.361 1.222 0 O-C-N 124.486 1.782 . . . . 0.0 110.998 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.5 ttpt -77.19 163.68 26.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.266 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 5.2 m -109.21 162.2 14.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 1.167 . . . . 0.0 110.014 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 85.3 p -126.57 -179.25 4.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 110.061 179.929 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -84.93 -15.74 43.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.13 . . . . 0.0 109.27 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 60.2 tp -94.21 -65.75 0.96 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.294 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.427 ' CG2' ' HG2' ' A' ' 24' ' ' MET . 8.7 p -105.84 142.11 19.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.274 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.493 ' HB2' HG22 ' A' ' 27' ' ' VAL . 8.7 mttm -117.06 136.63 52.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.267 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 12.5 m-85 -118.87 98.84 6.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 110.984 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 37.3 t -98.89 128.78 50.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.28 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.8 m -113.65 149.81 34.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 108.299 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -141.77 148.97 39.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 108.313 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.0 p-10 -105.1 47.84 0.86 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.133 . . . . 0.0 109.279 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -131.16 153.82 49.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.115 . . . . 0.0 110.427 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 58' ' ' LYS . 16.5 m-20 -70.18 142.88 52.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.26 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 57' ' ' ASP . 5.2 mtmp? 40.4 51.61 2.85 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.479 1.112 . . . . 0.0 109.356 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 15.6 p -100.28 -41.59 7.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 108.308 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.447 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 19.6 p-10 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 90.9 mt . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.268 -0.641 . . . . 0.0 109.268 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.7 mptt -127.61 121.03 29.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.291 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.717 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 22.0 m -109.16 152.13 25.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.102 . . . . 0.0 108.3 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 36.4 mttp -100.63 160.1 14.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.301 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 24.1 mtpt . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.985 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 80.8 p . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.982 -0.377 . . . . 0.0 109.982 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.6 tppp? -129.85 126.21 37.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.115 . . . . 0.0 109.305 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 19.1 m -82.95 131.82 35.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.393 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.717 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.6 m -71.39 115.75 40.26 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 108.336 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -178.5 4.2 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.54 1.81 . . . . 0.0 110.986 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -56.51 129.83 42.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.46 -43.24 1.74 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.478 1.111 . . . . 0.0 110.988 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 4.4 mptt -106.12 127.52 53.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 0.754 . . . . 0.0 109.278 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 91.4 m-20 -136.44 11.83 3.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 109.31 179.94 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 16.5 mt -129.54 157.93 40.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.309 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 35.4 m -110.15 136.88 48.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 108.325 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.559 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -116.62 140.23 49.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 110.996 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.4 ptmt -140.9 111.58 6.96 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 -179.954 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.535 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 12.5 tmm? -104.43 144.01 32.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 111.044 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.426 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 4.1 p90 -143.88 165.14 28.55 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.555 1.159 . . . . 0.0 110.977 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.461 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -90.02 130.65 36.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 110.997 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.574 HG23 ' O ' ' A' ' 27' ' ' VAL . 35.1 m -66.09 74.48 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.53 -41.88 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.79 79.39 23.74 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 109.266 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 58.32 4.86 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.548 1.815 . . . . 0.0 111.02 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 54.4 t60 -153.25 -49.36 0.1 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.451 1.094 . . . . 0.0 109.638 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 40.5 t -100.53 126.36 36.03 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.469 1.106 . . . . 0.0 109.27 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 178.51 7.16 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.488 1.783 . . . . 0.0 111.01 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.461 HG21 ' SD ' ' A' ' 26' ' ' MET . 89.9 t -123.73 -59.74 2.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.437 ' HG3' HG12 ' A' ' 34' ' ' VAL . 45.6 mttm -125.36 150.28 47.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 22.7 mtm180 -156.38 127.14 6.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 110.275 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.415 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -164.07 -165.67 21.67 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.505 1.128 . . . . 0.0 111.035 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 80.9 m -91.64 167.72 12.0 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.29 -1.004 . . . . 0.0 108.29 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.1 tt -165.52 159.12 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.3 p-10 -105.93 -52.07 2.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.087 . . . . 0.0 109.332 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 39.3 t -110.95 124.87 68.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 34.4 t -70.23 117.67 56.71 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 108.299 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 174.79 12.18 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.517 1.798 . . . . 0.0 111.005 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.6 tttt -84.84 173.53 10.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 109.269 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 37.5 m -107.35 158.12 17.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.019 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.0 p -124.77 179.58 4.93 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 109.981 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.6 mt -85.43 -13.62 48.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . 0.506 ' O ' HG22 ' A' ' 27' ' ' VAL . 35.5 tp -93.14 -66.98 0.88 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 19.3 m -109.47 142.82 20.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.471 1.107 . . . . 0.0 109.329 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.426 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 77.2 mttt -108.81 126.18 52.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 0.0 109.309 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.535 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.2 m-85 -110.08 114.37 27.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.474 1.109 . . . . 0.0 110.975 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 74.9 t -119.08 126.07 75.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 109.282 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 2.2 m -109.25 158.07 18.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 108.304 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -145.36 147.04 31.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 108.284 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.0 p-10 -100.7 47.18 0.93 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.13 . . . . 0.0 109.273 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . 0.406 ' O ' ' SG ' ' A' ' 59' ' ' CYS . 0.8 OUTLIER -139.34 149.02 43.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 110.402 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.407 ' O ' ' C ' ' A' ' 58' ' ' LYS . 62.9 m-20 -71.5 152.95 42.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.348 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 57' ' ' ASP . 76.5 tttt 39.93 45.3 1.54 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 109.323 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.406 ' SG ' ' O ' ' A' ' 56' ' ' THR . 16.3 p -100.51 -42.45 6.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 108.309 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 18.1 p-10 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 179.964 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.1 mp . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 41.2 pttt -118.01 120.89 39.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.571 1.169 . . . . 0.0 109.301 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.957 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 12.6 m -112.52 142.33 45.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 108.303 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 81.0 mttt -97.89 152.96 18.66 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 109.262 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 17.3 mmtt . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.28 179.962 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 79.4 p . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.973 -0.38 . . . . 0.0 109.973 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 53.1 tptt -149.1 146.59 27.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.288 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.2 m -84.09 127.67 34.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 110.369 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.957 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 61.3 m -52.41 112.94 3.79 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 108.322 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 166.31 29.47 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.467 1.772 . . . . 0.0 111.017 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -41.55 131.3 3.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.54 -43.81 1.6 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.55 1.156 . . . . 0.0 111.011 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -111.8 132.77 54.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 0.749 . . . . 0.0 109.284 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 28.3 m-80 -134.53 9.24 3.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.128 . . . . 0.0 109.363 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.7 mt -132.75 159.02 40.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 109.301 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.403 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 15.4 m -111.4 133.06 53.98 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 108.306 -179.948 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.453 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.9 OUTLIER -112.38 140.85 46.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 111.016 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 10.2 tmtt? -140.38 108.04 5.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.297 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.492 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 12.3 tmm? -99.73 136.21 39.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 111.006 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.425 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 22.7 p90 -147.2 178.95 7.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.153 . . . . 0.0 110.983 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.4 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.48 132.49 35.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 111.025 -179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.427 ' O ' HG12 ' A' ' 27' ' ' VAL . 73.7 t -67.95 74.64 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.281 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.4 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -173.03 -40.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.286 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -129.56 105.05 17.36 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.467 1.105 . . . . 0.0 109.31 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -15.34 20.72 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.474 1.776 . . . . 0.0 111.0 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 78.5 t60 -98.27 18.59 16.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.584 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 53.7 t -128.78 88.78 50.98 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.109 . . . . 0.0 109.332 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 149.69 37.3 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.522 1.801 . . . . 0.0 111.052 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 73.5 t -111.84 -60.92 2.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.123 . . . . 0.0 109.306 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 90.2 mttt -132.92 138.73 47.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.291 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 23.8 mtp180 -142.95 123.78 14.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.105 . . . . 0.0 110.327 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -162.12 -162.22 13.01 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.479 1.112 . . . . 0.0 111.013 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 44.5 m -94.11 169.88 9.93 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 5.1 tt -167.13 159.07 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.344 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 30.2 t0 -101.46 -55.47 2.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 0.0 109.289 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.3 p -110.47 130.6 63.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 109.248 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 45.3 t -79.67 117.21 66.07 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 108.319 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.0 177.64 8.32 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.464 1.771 . . . . 0.0 111.015 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.1 tttm -87.01 161.5 18.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.0 m -97.12 159.96 14.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.991 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 82.7 p -122.83 -176.88 3.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 110.022 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.4 mt -85.03 -16.67 39.96 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -93.06 -68.77 0.78 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.117 . . . . 0.0 109.325 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 18.3 m -103.15 154.26 5.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.522 1.139 . . . . 0.0 109.323 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.425 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 0.6 OUTLIER -126.65 122.07 33.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.492 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.9 m-85 -105.01 91.7 3.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 111.02 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 54.5 t -91.53 123.67 43.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.159 . . . . 0.0 109.258 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.9 m -107.11 158.45 17.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 108.27 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -148.89 148.07 29.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 108.283 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 4.9 p30 -107.98 49.82 0.8 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.338 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -138.21 157.07 47.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.387 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.464 ' O ' ' HG2' ' A' ' 58' ' ' LYS . 5.1 m-20 -71.06 147.82 48.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.464 ' HG2' ' O ' ' A' ' 57' ' ' ASP . 0.0 OUTLIER 38.37 48.52 1.21 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 109.246 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 18.2 p -96.05 -48.41 5.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 108.306 179.939 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.403 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 16.5 p-10 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 109.301 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . 0.501 HD13 ' CG ' ' A' ' 19' ' ' ASN . 86.2 mt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.62 115.23 26.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.097 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.668 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 59.5 m -105.39 151.28 24.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 108.338 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 60.0 mtpt -101.54 154.24 19.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 109.266 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . 0.618 ' O ' ' NH2' ' A' ' 36' ' ' ARG . 17.4 mmmt . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.278 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 69.6 p . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 110.0 -0.371 . . . . 0.0 110.0 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 55.4 tptt -145.59 130.32 18.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.482 1.114 . . . . 0.0 109.271 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.4 m -83.15 125.29 31.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.392 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.668 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 61.3 m -56.47 120.01 32.87 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 108.295 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 167.87 26.1 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.507 1.793 . . . . 0.0 110.996 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -42.42 132.12 3.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.94 -42.76 1.84 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.454 1.096 . . . . 0.0 111.017 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.96 139.1 51.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 0.769 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . 0.501 ' CG ' HD13 ' A' ' 1' ' ' LEU . 99.4 m-20 -145.96 18.63 1.43 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.9 mt -131.11 157.08 44.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.437 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 26.4 m -109.44 136.15 49.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 108.299 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.592 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -117.28 142.48 47.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 111.001 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.472 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 29.3 pttt -140.41 113.71 8.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 109.301 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.515 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 23.1 ttp -101.18 134.73 43.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.433 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 29.3 p90 -148.5 176.42 10.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 110.987 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.518 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -99.34 133.18 44.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 110.965 -179.968 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.618 HG13 ' O ' ' A' ' 27' ' ' VAL . 11.5 p -66.0 66.71 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.518 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -157.69 -42.69 0.07 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.309 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.37 79.8 20.75 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.315 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 59.83 5.34 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.485 1.782 . . . . 0.0 110.981 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 13.3 t-80 -159.17 -46.77 0.06 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.597 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 58.5 t -101.11 111.74 63.93 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.317 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 176.08 10.38 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.518 1.799 . . . . 0.0 111.009 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 48.1 t -116.12 -53.38 4.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.349 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 6.6 mtpm? -130.81 155.49 46.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.618 ' NH2' ' O ' ' A' ' 5' ' ' LYS . 10.8 mtm-85 -157.23 130.47 7.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 110.311 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.453 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -163.47 -166.68 22.71 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.523 1.139 . . . . 0.0 111.017 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 45.3 m -93.01 167.35 11.86 Favored 'General case' 0 C--N 1.324 -0.502 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 6.3 tt -166.75 159.54 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 16.6 t0 -104.19 -55.14 2.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.285 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.4 p -108.35 125.09 65.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 109.274 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 35.3 t -77.0 119.04 75.87 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 108.274 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 179.79 5.73 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.549 1.815 . . . . 0.0 111.01 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -87.55 172.81 9.48 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.428 1.08 . . . . 0.0 109.266 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 6.0 m -110.38 167.56 10.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.994 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 5.8 p -131.09 -177.35 4.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.953 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 65.3 mt -85.1 -6.17 59.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.55 1.157 . . . . 0.0 109.312 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 57.0 tp -108.43 -68.91 0.88 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.117 . . . . 0.0 109.293 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.428 ' CG2' ' CG ' ' A' ' 24' ' ' MET . 3.2 p -94.04 144.19 10.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.433 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 27.0 mmtm -122.35 116.45 24.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.515 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.5 m-85 -106.99 98.19 7.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 111.007 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 53.4 t -101.71 128.65 53.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.302 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.7 m -111.69 165.26 12.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 108.289 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -154.46 143.56 21.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 108.293 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 6.6 p30 -100.34 47.64 0.93 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 109.258 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -136.49 152.64 50.76 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 110.374 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.403 ' O ' ' C ' ' A' ' 58' ' ' LYS . 80.2 m-20 -70.98 148.16 47.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 0.0 109.308 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 57' ' ' ASP . 58.6 pttt 39.99 47.58 1.97 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 109.275 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 19.3 p -99.39 -45.01 5.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 108.298 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.437 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 27.8 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.145 . . . . 0.0 109.312 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 47.2 mtmt -116.36 103.64 10.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.603 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 21.2 m -103.53 150.56 23.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 108.323 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 74.4 mttt -103.68 160.28 14.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 20.7 mmmt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.311 -179.984 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 68.7 p . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.027 -0.36 . . . . 0.0 110.027 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 7.9 tppt? -151.95 132.89 14.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 99.8 m -86.3 120.05 27.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 110.391 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.603 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 83.5 m -46.33 123.46 6.96 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 108.284 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 176.58 9.71 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.502 1.791 . . . . 0.0 111.02 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -52.47 130.16 30.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.01 -43.5 1.67 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.517 1.136 . . . . 0.0 111.054 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.436 ' O ' ' OD1' ' A' ' 19' ' ' ASN . 4.6 mptt -110.81 138.34 47.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 0.791 . . . . 0.0 109.309 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . 0.436 ' OD1' ' O ' ' A' ' 18' ' ' LYS . 93.4 m-20 -143.58 16.76 1.83 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.458 1.098 . . . . 0.0 109.266 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 25.0 mt -135.58 158.08 45.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.406 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 6.7 m -108.98 134.67 51.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 108.298 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.629 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -112.09 140.18 46.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 111.017 -179.959 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.4 tmmt? -140.7 110.38 6.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.303 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.567 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 23.2 ttp -100.79 140.63 34.79 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.474 1.109 . . . . 0.0 110.945 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.524 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 17.3 p90 -148.26 174.1 12.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.128 . . . . 0.0 111.01 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.413 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -92.07 133.34 35.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 110.977 -179.995 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.401 ' O ' HG12 ' A' ' 27' ' ' VAL . 74.8 t -68.4 76.1 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.322 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -172.3 -39.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.34 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.92 78.84 24.23 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.557 1.161 . . . . 0.0 109.241 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 55.27 3.89 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.502 1.791 . . . . 0.0 111.036 179.96 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 16.9 t-80 -152.29 -46.01 0.1 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.568 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 60.3 t -99.72 115.77 65.34 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.135 . . . . 0.0 109.28 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 -175.92 2.62 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.509 1.794 . . . . 0.0 110.96 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.413 HG21 ' SD ' ' A' ' 26' ' ' MET . 60.5 t -131.35 -64.31 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 109.308 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.562 ' O ' ' HG3' ' A' ' 36' ' ' ARG . 86.8 mttt -114.91 152.77 31.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.105 . . . . 0.0 109.279 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.562 ' HG3' ' O ' ' A' ' 35' ' ' LYS . 0.7 OUTLIER -157.51 130.09 7.4 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 110.26 -179.965 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.464 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -166.8 -163.32 20.36 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.428 1.08 . . . . 0.0 111.029 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 17.6 m -95.12 164.18 12.98 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.281 -1.007 . . . . 0.0 108.281 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.2 tt -163.94 158.46 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.339 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 10.1 p-10 -105.79 -52.44 2.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.128 . . . . 0.0 109.332 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.0 p -108.99 124.95 66.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 109.285 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 19.0 t -68.76 120.38 75.5 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 108.28 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.0 166.49 29.09 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.503 1.791 . . . . 0.0 110.959 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 1.6 ttmm -80.14 172.18 14.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.442 1.089 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 18.6 m -110.12 156.94 19.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 0.0 109.983 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 96.2 p -120.85 -176.53 3.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.976 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.1 mt -85.13 -18.29 34.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.296 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 59.6 tp -95.08 -66.59 0.9 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -95.97 148.98 4.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.428 1.08 . . . . 0.0 109.292 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.524 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 1.6 mtpp -125.28 120.02 30.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.322 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.567 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.0 m-85 -103.94 131.83 50.78 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 111.031 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 41.7 t -131.92 123.99 52.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.463 1.102 . . . . 0.0 109.29 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.3 m -106.48 158.28 17.03 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 108.325 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -153.02 144.21 23.13 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 108.282 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 31.4 p-10 -103.4 48.15 0.86 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.442 1.089 . . . . 0.0 109.278 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -135.1 155.19 51.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 110.416 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 50.1 m-20 -72.05 148.58 45.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 0.0 109.265 -179.945 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 2.0 mptt 41.48 47.21 3.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.13 . . . . 0.0 109.316 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.403 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 13.4 p -100.28 -47.24 5.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 108.283 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.406 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 26.1 p-10 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.314 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 35.4 ttmt -141.66 112.02 6.98 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 109.305 179.947 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.439 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 3.4 m -116.5 160.43 20.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 108.317 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 25.7 mtmm -116.27 175.57 5.49 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 83.3 mttt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.275 -179.97 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 97.1 p . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.026 -0.361 . . . . 0.0 110.026 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 9.0 tptp -144.93 122.73 11.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.318 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 98.2 m -86.22 143.53 27.91 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 110.403 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.439 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 30.9 m -88.5 113.46 55.54 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 108.294 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.407 ' O ' ' C ' ' A' ' 16' ' ' ALA . 18.5 Cg_endo -74.92 162.86 36.58 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.465 1.771 . . . . 0.0 111.044 179.95 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.407 ' C ' ' O ' ' A' ' 15' ' ' PRO . . . -39.75 132.12 1.73 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.27 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 117.32 -44.74 1.38 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.524 1.14 . . . . 0.0 111.01 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 28.7 mtmt -110.43 135.81 50.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 0.761 . . . . 0.0 109.28 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.5 m-80 -142.69 16.27 1.98 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 109.316 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.8 mt -126.86 159.21 34.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.262 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 84.2 m -113.46 125.95 54.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 108.324 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.607 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -106.18 138.8 41.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 111.037 -179.994 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.447 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 24.6 pttt -140.28 116.89 10.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.532 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 17.6 ttp -108.25 135.29 49.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 110.97 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 40.2 p90 -144.84 173.07 12.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.973 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.487 ' SD ' HG21 ' A' ' 34' ' ' VAL . 2.0 mpp? -89.9 130.87 36.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.436 1.085 . . . . 0.0 110.998 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.637 HG13 ' O ' ' A' ' 27' ' ' VAL . 11.6 p -67.12 70.43 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.464 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -166.21 -42.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.87 80.1 25.0 Favored Pre-proline 0 C--N 1.326 -0.437 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 58.69 4.94 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.511 1.795 . . . . 0.0 111.004 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 66.7 t60 -154.51 -45.83 0.09 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.568 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 58.7 t -100.48 112.0 63.67 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . 0.519 ' HG3' ' NH2' ' A' ' 36' ' ' ARG . 18.3 Cg_endo -75.04 -179.75 5.3 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.475 1.776 . . . . 0.0 110.984 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.487 HG21 ' SD ' ' A' ' 26' ' ' MET . 23.0 t -127.67 -56.14 1.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.277 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.462 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 93.0 mttt -121.9 146.07 47.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.328 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.519 ' NH2' ' HG3' ' A' ' 33' ' ' PRO . 13.8 mtt180 -153.66 129.62 10.26 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 110.31 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.479 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -168.97 -171.17 34.45 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.486 1.116 . . . . 0.0 111.014 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 97.5 m -89.92 164.52 14.54 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.346 -0.983 . . . . 0.0 108.346 179.94 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.6 tt -164.49 160.93 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.32 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 9.7 p-10 -108.12 -52.21 2.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 179.933 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 13.8 m -107.78 124.99 64.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.442 1.089 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 34.5 t -79.77 118.42 72.33 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.136 . . . . 0.0 108.317 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 179.76 5.77 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.513 1.796 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 34.8 ttpt -89.11 157.96 18.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.257 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.9 m -96.62 159.75 14.76 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.979 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 18.5 p -119.86 -175.99 3.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 110.029 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.8 mt -85.11 -8.86 58.45 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.8 tt -102.55 -72.45 0.69 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.097 . . . . 0.0 109.318 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 13.1 m -92.14 154.46 3.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 109.321 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 80.0 mttt -127.88 112.03 14.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.532 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.4 m-85 -101.52 86.59 2.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 110.997 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 74.2 t -91.47 127.03 44.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.5 m -110.35 142.54 41.87 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 108.303 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -131.46 143.35 50.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 108.298 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 26.5 p-10 -92.64 34.81 1.05 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.463 1.102 . . . . 0.0 109.298 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 3.0 p -123.88 147.57 47.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.122 . . . . 0.0 110.411 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 11.9 m-20 -72.27 154.88 40.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.572 1.17 . . . . 0.0 109.298 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 24.3 pttm 39.92 43.78 1.3 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 13.8 p -99.91 -40.34 7.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 108.273 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 33.4 p-10 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.127 . . . . 0.0 109.26 -179.92 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.3 mp . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.265 -0.642 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.7 ttmp? -130.49 114.94 16.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.157 . . . . 0.0 109.235 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.861 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 58.3 m -107.99 148.29 29.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 108.317 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 45.8 mttm -100.64 160.0 14.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.11 . . . . 0.0 109.289 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 33.8 mtmt . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 180.0 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 92.6 p . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.001 -0.37 . . . . 0.0 110.001 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.5 tttt -146.47 125.42 12.77 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 1.144 . . . . 0.0 109.328 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.0 m -80.35 128.24 33.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 110.422 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.861 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 61.9 m -62.6 114.31 11.67 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.583 1.177 . . . . 0.0 108.289 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 162.3 37.25 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.514 1.797 . . . . 0.0 110.951 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -42.47 131.76 3.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.318 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.89 -42.99 1.78 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.509 1.13 . . . . 0.0 111.009 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -109.15 129.12 55.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 0.783 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 87.3 m-20 -131.92 7.78 4.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.539 1.149 . . . . 0.0 109.328 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.5 mt -128.1 164.24 22.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 39.4 m -112.91 129.3 56.52 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 0.0 108.278 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.5 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.6 OUTLIER -111.62 142.78 43.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.449 1.093 . . . . 0.0 111.033 179.98 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.454 ' CG ' ' O ' ' A' ' 23' ' ' LYS . 24.2 pttt -140.53 111.15 6.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 109.258 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.519 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 8.0 tmm? -99.96 131.7 45.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 111.0 179.945 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.539 ' CZ ' ' HB2' ' A' ' 50' ' ' LYS . 33.7 p90 -143.8 155.29 44.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 110.987 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.615 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -89.7 130.95 35.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.143 . . . . 0.0 110.977 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.639 HG13 ' O ' ' A' ' 27' ' ' VAL . 12.6 p -65.74 73.36 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.471 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -165.23 -41.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 0.0 109.281 179.946 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.93 78.11 23.57 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 109.321 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 59.17 5.13 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.463 1.77 . . . . 0.0 110.983 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 42.7 t60 -155.09 -51.16 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.551 1.157 . . . . 0.0 109.541 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.3 t -99.74 121.27 55.01 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.112 . . . . 0.0 109.33 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 162.51 37.1 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.474 1.776 . . . . 0.0 111.026 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.615 HG21 ' SD ' ' A' ' 26' ' ' MET . 93.8 t -98.46 -55.43 6.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 109.268 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.564 ' HG3' HG12 ' A' ' 34' ' ' VAL . 99.4 mttt -142.38 142.14 32.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.271 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 35.7 mtp180 -142.7 129.28 20.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.306 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -164.96 -159.63 11.51 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.502 1.126 . . . . 0.0 111.035 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 95.7 m -98.53 166.72 11.22 Favored 'General case' 0 C--N 1.324 -0.515 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 6.7 tt -160.92 158.13 2.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.509 1.13 . . . . 0.0 109.316 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 44.9 t0 -102.73 -48.11 4.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 0.0 109.259 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 71.3 t -117.97 126.03 74.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.115 . . . . 0.0 109.332 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 35.5 t -78.02 116.91 62.5 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 108.265 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 178.33 7.42 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.525 1.803 . . . . 0.0 111.015 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 20.5 ttpt -83.29 170.17 14.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 20.6 m -109.9 159.33 17.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 109.998 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 93.4 p -123.49 -176.44 3.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.123 . . . . 0.0 110.023 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 65.0 mt -84.82 -15.52 44.56 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 66.0 tp -98.83 -67.54 0.84 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.443 ' CG1' ' CG ' ' A' ' 24' ' ' MET . 16.8 t -93.05 142.04 13.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.539 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 36.7 mmtt -119.7 112.89 19.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 109.295 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.519 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 28.4 m-85 -103.86 99.74 9.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 110.994 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 53.5 t -103.91 131.26 52.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.9 m -115.96 163.26 16.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 108.339 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.5 p -151.75 148.49 27.95 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.479 1.112 . . . . 0.0 108.324 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 5.6 p30 -104.04 49.24 0.82 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.463 1.102 . . . . 0.0 109.291 -179.948 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -140.48 151.31 44.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.435 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.407 ' O ' ' C ' ' A' ' 58' ' ' LYS . 68.8 m-20 -73.04 152.03 41.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 109.281 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 57' ' ' ASP . 58.7 pttt 39.88 46.16 1.65 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 109.262 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 17.0 p -100.4 -46.65 5.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.448 1.092 . . . . 0.0 108.253 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 23.1 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.308 179.974 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 47.8 tttm -104.56 109.6 21.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.32 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.857 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 35.3 m -112.1 141.83 45.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 108.314 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -100.12 155.64 17.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.143 . . . . 0.0 109.261 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.548 ' HB2' HD22 ' A' ' 9' ' ' LEU . 6.4 mptt -116.49 -175.47 2.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.326 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -96.8 136.34 37.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.103 . . . . 0.0 109.289 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.777 HG22 ' HA ' ' A' ' 8' ' ' PRO . 0.8 OUTLIER -42.62 154.91 0.27 Allowed Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.777 ' HA ' HG22 ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.0 0.02 16.81 Favored 'Cis proline' 0 C--N 1.36 1.17 0 C-N-CA 121.015 -2.494 . . . . 0.0 111.015 0.027 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.548 HD22 ' HB2' ' A' ' 5' ' ' LYS . 1.1 tt -63.94 127.16 30.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 0.0 109.336 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.8 t80 -90.23 -146.81 0.18 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 111.029 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 81.0 p -87.72 150.03 23.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.035 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 51.0 tttp -160.23 149.97 17.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 26.3 m -86.89 123.2 31.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.151 . . . . 0.0 110.396 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.857 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 64.0 m -44.75 114.2 1.99 Allowed Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 108.275 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 167.61 26.66 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.477 1.778 . . . . 0.0 111.014 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -40.45 130.53 2.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.334 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 117.59 -44.91 1.34 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.476 1.11 . . . . 0.0 111.008 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 6.8 mptt -116.47 137.28 52.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 0.751 . . . . 0.0 109.302 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 32.1 m-80 -135.71 9.09 3.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 109.276 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 16.1 mt -133.18 160.5 37.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.445 1.091 . . . . 0.0 109.312 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 10.1 m -107.92 137.95 45.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 0.0 108.238 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.561 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -118.83 141.16 48.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 111.04 179.932 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.491 ' CG ' ' O ' ' A' ' 23' ' ' LYS . 2.6 pttp -140.31 109.68 6.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.265 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.627 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 16.0 ttp -99.51 135.13 41.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 110.997 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.52 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 34.2 p90 -148.22 173.41 13.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 110.98 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.461 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.1 mpp? -93.99 129.52 40.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 111.021 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.637 HG13 ' O ' ' A' ' 27' ' ' VAL . 12.6 p -66.14 72.58 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.307 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.461 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -165.75 -42.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.284 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.85 79.81 24.6 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.261 -179.941 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 56.99 4.4 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.496 1.788 . . . . 0.0 111.006 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 63.8 t-80 -150.7 -49.3 0.12 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.601 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 62.9 t -99.51 116.34 65.0 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.31 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 178.12 7.69 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.53 1.805 . . . . 0.0 110.984 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.513 HG12 ' HG3' ' A' ' 35' ' ' LYS . 95.3 t -118.53 -57.9 3.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.255 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.513 ' HG3' HG12 ' A' ' 34' ' ' VAL . 5.3 mtmp? -134.84 141.98 46.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 109.276 -179.938 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 4.1 mtt180 -143.87 127.17 16.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 110.282 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.417 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -159.07 -152.66 6.53 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.508 1.13 . . . . 0.0 111.005 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 40.8 m -105.67 164.97 11.5 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 7.5 tt -160.08 158.63 2.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.357 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 9.8 p-10 -96.86 -54.28 3.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.306 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.5 p -116.03 135.64 55.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.142 . . . . 0.0 109.298 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 48.9 t -81.69 116.35 62.58 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 108.317 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 177.48 8.52 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.487 1.782 . . . . 0.0 110.993 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 60.6 tttm -89.01 155.48 19.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 109.322 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.3 m -90.05 164.13 14.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.105 . . . . 0.0 109.953 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 83.4 p -123.94 -176.9 3.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 110.007 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.8 mt -85.06 -13.76 49.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.278 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . 0.575 ' O ' HG12 ' A' ' 27' ' ' VAL . 4.0 tt -99.87 -67.64 0.84 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.554 1.158 . . . . 0.0 109.299 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -96.93 159.85 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 109.272 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.52 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 11.1 mtmt -135.3 120.23 18.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 109.325 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.627 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 10.5 m-85 -108.3 94.84 5.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.992 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 44.8 t -93.73 127.14 45.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.472 1.107 . . . . 0.0 109.292 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 8.4 m -109.11 162.66 14.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 108.263 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.5 p -154.97 149.96 26.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 108.288 -179.939 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 3.8 p30 -112.89 50.19 0.89 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.15 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -138.07 157.7 45.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 1.102 . . . . 0.0 110.334 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.406 ' O ' ' C ' ' A' ' 58' ' ' LYS . 67.6 m-20 -70.13 144.89 51.91 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 57' ' ' ASP . 35.0 ttmt 40.16 52.25 2.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 20.2 p -100.11 -49.03 4.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.107 . . . . 0.0 108.28 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 26.1 p-10 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.332 179.983 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.0 mp . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 17.2 ttmm -130.06 117.68 20.37 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.539 1.149 . . . . 0.0 109.258 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.639 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 11.5 m -110.18 153.87 24.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 108.279 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.6 mmtp -101.02 159.91 14.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.42 1.075 . . . . 0.0 109.352 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 13.5 mtmm -113.6 -170.06 1.62 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.312 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.82 172.04 9.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.271 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.598 HG23 ' HA ' ' A' ' 8' ' ' PRO . 10.6 p -42.55 137.71 2.28 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.58 1.175 . . . . 0.0 109.313 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.598 ' HA ' HG23 ' A' ' 7' ' ' VAL . 18.2 Cg_endo -74.98 161.75 94.21 Favored 'Cis proline' 0 C--N 1.36 1.132 0 C-N-CA 121.046 -2.481 . . . . 0.0 111.023 -0.014 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.0 tt -60.51 94.85 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 109.231 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 51.6 t80 -131.61 143.31 50.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 0.0 110.975 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 99.7 p -98.9 150.01 22.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.424 1.077 . . . . 0.0 110.004 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 23.0 tptm -153.55 130.21 10.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 109.344 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 21.8 m -84.18 136.65 33.88 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.506 1.129 . . . . 0.0 110.424 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.639 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 59.1 m -68.14 113.98 18.27 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 0.0 108.319 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 171.69 17.84 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.547 1.814 . . . . 0.0 111.018 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -46.58 133.11 10.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 109.292 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.53 -43.26 1.73 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.533 1.145 . . . . 0.0 111.016 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 39.5 mttp -114.39 134.02 55.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 0.754 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 25.2 m-80 -136.79 11.89 3.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 0.0 109.251 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 13.2 mt -132.6 157.97 43.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.112 . . . . 0.0 109.335 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 5.3 m -109.74 134.35 52.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.119 . . . . 0.0 108.346 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.558 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -114.09 138.84 49.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.969 -179.963 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 21.5 tttt -140.92 107.2 5.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.541 1.151 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.532 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 15.8 ttp -100.74 143.12 31.28 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.532 1.145 . . . . 0.0 110.981 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.431 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 20.3 p90 -145.27 172.15 13.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.461 1.101 . . . . 0.0 111.036 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.607 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -90.05 132.32 35.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 110.999 179.979 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.678 HG13 ' O ' ' A' ' 27' ' ' VAL . 10.3 p -66.43 73.89 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.306 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.71 -41.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.269 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -120.76 78.91 31.0 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 55.77 4.06 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.498 1.789 . . . . 0.0 111.005 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 14.6 t-80 -149.5 -47.56 0.14 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.421 1.076 . . . . 0.0 109.655 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 49.6 t -100.75 120.61 55.26 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 0.0 109.301 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 178.71 6.91 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.529 1.805 . . . . 0.0 110.963 -179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.607 HG21 ' SD ' ' A' ' 26' ' ' MET . 47.6 t -126.49 -53.59 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.442 1.089 . . . . 0.0 109.258 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.508 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 6.7 mtpm? -125.7 142.84 51.31 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.141 . . . . 0.0 109.337 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.508 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 8.0 mtp180 -150.31 121.65 7.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 110.326 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.401 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -158.94 -163.03 12.48 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.528 1.142 . . . . 0.0 110.975 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 56.5 m -95.46 166.03 12.06 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.315 -0.995 . . . . 0.0 108.315 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.2 tt -164.18 156.52 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.565 1.166 . . . . 0.0 109.313 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 45.9 t0 -102.3 -50.37 3.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.576 1.172 . . . . 0.0 109.313 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.1 p -112.61 125.95 69.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.252 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 49.5 t -71.66 116.97 53.21 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 108.315 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.0 168.04 25.72 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.52 1.8 . . . . 0.0 110.959 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -78.91 173.55 12.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 25.2 m -107.87 159.16 16.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 110.039 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 83.8 p -123.68 179.91 4.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.033 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.6 mt -85.23 -12.66 52.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.282 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 40.5 tp -96.67 -66.81 0.88 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.56 1.163 . . . . 0.0 109.351 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 33.0 m -104.32 143.44 15.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.161 . . . . 0.0 109.297 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.431 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 10.6 mmtp -112.7 119.55 38.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.428 1.08 . . . . 0.0 109.322 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.532 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.5 m-85 -104.59 111.25 23.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.994 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 54.9 t -112.71 123.16 68.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 109.29 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 1.9 m -108.06 157.12 18.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 108.265 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -147.89 154.81 40.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 108.326 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 30.6 p30 -111.06 44.54 1.28 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.531 1.145 . . . . 0.0 109.286 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.1 p -135.6 155.19 50.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 110.386 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 6.1 m-20 -72.33 150.8 43.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 0.0 109.33 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 44.1 mtmt 42.15 44.72 3.28 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.111 . . . . 0.0 109.323 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 13.9 p -98.79 -47.29 5.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 108.318 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 16.5 p-10 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 179.976 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.502 ' O ' HG23 ' A' ' 13' ' ' THR . 3.5 mm? . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 35.6 ttmt -110.71 106.59 15.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.439 1.087 . . . . 0.0 109.321 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.821 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 23.9 m -108.21 140.59 41.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 108.296 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 55.6 mtpt -101.51 148.67 24.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 109.276 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.572 ' HB2' HD22 ' A' ' 9' ' ' LEU . 7.2 mptt -112.75 -175.14 2.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 7' ' ' VAL . 10.9 mp -95.68 135.16 37.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.767 HG22 ' HA ' ' A' ' 8' ' ' PRO . 0.9 OUTLIER -40.5 154.09 0.21 Allowed Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.288 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.767 ' HA ' HG22 ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.03 -1.04 17.65 Favored 'Cis proline' 0 C--N 1.36 1.184 0 C-N-CA 120.965 -2.515 . . . . 0.0 111.017 -0.015 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.572 HD22 ' HB2' ' A' ' 5' ' ' LYS . 1.1 tt -65.47 120.53 13.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.139 . . . . 0.0 109.337 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -89.48 -146.25 0.17 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 0.0 111.014 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 89.8 p -80.8 149.79 29.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 110.004 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 32.4 ttmt -164.97 145.25 7.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.318 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.502 HG23 ' O ' ' A' ' 1' ' ' LEU . 40.5 m -82.41 128.23 34.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 110.448 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.821 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 25.4 m -51.27 110.59 1.86 Allowed Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 108.305 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 174.3 13.03 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.474 1.776 . . . . 0.0 110.956 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -42.72 131.61 3.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.28 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.18 -43.24 1.73 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.453 1.096 . . . . 0.0 110.997 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.512 ' CB ' ' HB3' ' A' ' 38' ' ' CYS . 6.5 mptt -116.92 136.41 52.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 0.762 . . . . 0.0 109.288 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 27.8 m-80 -133.95 8.1 3.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.273 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 16.3 mt -139.32 162.31 35.33 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.544 1.153 . . . . 0.0 109.331 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.403 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 4.0 m -109.16 136.17 49.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 1.109 . . . . 0.0 108.32 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.516 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -115.72 139.3 50.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 110.999 -179.973 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -140.1 107.62 5.58 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.48 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 21.3 ttp -99.77 139.73 35.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.11 . . . . 0.0 111.024 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 34.9 p90 -144.65 173.26 11.98 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.121 . . . . 0.0 111.051 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.464 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.0 mpp? -90.34 132.61 35.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.544 1.152 . . . . 0.0 110.978 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.744 HG11 ' O ' ' A' ' 47' ' ' LEU . 8.9 p -66.39 72.63 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.464 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -166.26 -41.98 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.455 1.097 . . . . 0.0 109.319 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.97 78.76 24.55 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.268 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 58.16 4.82 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.48 1.779 . . . . 0.0 111.001 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 61.2 t60 -152.03 -47.81 0.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.623 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 48.6 t -99.95 121.26 54.7 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -178.44 4.18 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.499 1.789 . . . . 0.0 111.01 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 91.3 t -128.29 -61.0 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.273 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 55.4 mttm -122.84 127.75 49.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.291 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 5.2 mtm180 -133.34 118.49 18.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 110.302 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -152.02 -157.68 8.06 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.512 ' HB3' ' CB ' ' A' ' 18' ' ' LYS . 11.4 m -100.48 162.41 12.95 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.269 -1.011 . . . . 0.0 108.269 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.3 tt -157.76 155.61 4.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 51.3 t0 -98.41 -53.1 3.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.261 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 15.4 m -115.74 132.91 63.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 33.0 t -74.65 114.43 34.11 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 108.34 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 175.79 10.77 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.447 1.762 . . . . 0.0 111.008 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 28.8 tttt -82.86 173.8 11.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.299 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 5.8 m -110.02 161.28 15.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 110.013 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 90.2 p -128.23 -179.46 5.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 110.034 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.744 ' O ' HG11 ' A' ' 27' ' ' VAL . 64.1 mt -84.81 -13.17 51.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.452 1.095 . . . . 0.0 109.277 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.3 tt -97.38 -66.29 0.91 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.467 1.105 . . . . 0.0 109.298 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 25.2 m -106.11 134.9 46.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.276 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 17.5 mmtt -110.15 117.51 33.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 109.323 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.48 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 12.1 m-85 -102.4 113.04 26.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 111.024 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 46.1 t -114.94 123.96 71.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.0 m -103.91 159.74 15.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.123 . . . . 0.0 108.329 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -155.68 152.26 28.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.162 . . . . 0.0 108.33 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 25.2 p30 -113.28 53.85 0.75 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.155 . . . . 0.0 109.327 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -140.13 155.96 46.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 110.409 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 69.6 m-20 -67.76 146.16 54.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 10.1 tttm 40.43 51.05 2.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.442 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 6.8 p -100.49 -48.6 4.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 108.275 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.442 ' N ' ' SG ' ' A' ' 59' ' ' CYS . 19.2 p-10 . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.494 1.121 . . . . 0.0 109.325 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 27.7 mt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 7.5 ttpt -144.07 118.78 9.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.58 1.175 . . . . 0.0 109.318 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.501 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 12.5 m -120.2 155.07 33.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 108.273 -179.926 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 30.7 mtmt -105.38 168.34 9.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.321 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 85.7 mttt -101.77 -118.3 0.18 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.15 . . . . 0.0 109.334 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 4.9 mp -123.97 173.79 8.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.252 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.846 HG22 ' HA ' ' A' ' 8' ' ' PRO . 0.8 OUTLIER -50.29 156.62 1.38 Allowed Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 109.298 -179.97 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.846 ' HA ' HG22 ' A' ' 7' ' ' VAL . 18.3 Cg_endo -74.97 -54.62 0.14 OUTLIER 'Cis proline' 0 C--N 1.36 1.173 0 C-N-CA 121.002 -2.499 . . . . 0.0 110.989 0.017 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -158.95 108.68 1.96 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 0.0 109.3 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 23.9 t80 -139.01 102.23 4.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 110.976 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 79.9 p -82.18 143.98 31.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 109.979 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.9 tptm -146.69 131.59 18.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 109.266 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 99.0 m -83.79 142.54 30.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 110.416 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.501 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 62.8 m -81.4 114.74 51.83 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 108.285 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 160.36 40.04 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.515 1.797 . . . . 0.0 111.012 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -41.86 130.83 3.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.284 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 117.91 -44.42 1.43 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.509 1.13 . . . . 0.0 110.993 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 75.6 mttt -103.95 135.03 46.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 0.763 . . . . 0.0 109.29 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 94.6 m-20 -140.25 14.12 2.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.304 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 17.3 mt -135.79 157.35 47.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 109.296 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 25.7 m -108.75 127.83 54.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.552 1.158 . . . . 0.0 108.284 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.537 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -108.11 140.59 41.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 111.025 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.8 tttm -140.63 109.61 6.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.324 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.622 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 19.4 ttp -100.53 138.61 37.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 110.974 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.434 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 32.0 p90 -149.62 173.03 14.1 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.556 1.16 . . . . 0.0 111.011 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.515 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -94.24 132.0 39.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.13 . . . . 0.0 111.019 -179.973 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.625 HG13 ' O ' ' A' ' 27' ' ' VAL . 14.3 p -67.15 75.03 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.451 1.095 . . . . 0.0 109.284 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.41 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -169.96 -41.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -120.49 78.52 28.37 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.448 1.093 . . . . 0.0 109.26 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 53.19 3.26 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.507 1.793 . . . . 0.0 111.024 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 49.1 t60 -146.81 -50.36 0.2 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 109.615 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.2 t -99.85 115.76 65.29 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.316 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 178.34 7.4 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.48 1.779 . . . . 0.0 110.988 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.515 HG21 ' SD ' ' A' ' 26' ' ' MET . 61.7 t -120.24 -47.45 3.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.446 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 56.0 mtpt -137.41 152.51 49.7 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.446 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 30.4 mtm180 -159.44 125.06 4.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.54 1.15 . . . . 0.0 110.301 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -162.37 -161.12 11.7 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.543 1.152 . . . . 0.0 110.976 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 84.6 m -94.35 165.2 12.69 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.295 -1.002 . . . . 0.0 108.295 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 6.0 tt -165.1 153.9 1.96 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 0.0 109.287 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 22.3 t0 -94.51 -56.06 2.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 109.355 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.1 p -110.47 134.65 52.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.15 . . . . 0.0 109.272 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.1 t -79.31 121.43 82.93 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 108.307 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 174.38 12.89 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.527 1.803 . . . . 0.0 111.023 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 36.0 tttt -84.17 170.98 13.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.439 1.087 . . . . 0.0 109.355 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 31.1 m -109.23 160.87 15.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 109.995 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.9 p -127.19 -176.08 3.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 109.989 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.547 ' O ' HG11 ' A' ' 27' ' ' VAL . 65.4 mt -85.21 -22.48 28.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.264 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . 0.454 ' O ' HG12 ' A' ' 27' ' ' VAL . 61.1 tp -90.01 -64.26 1.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.318 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 1.2 t -97.39 153.62 3.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.276 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.434 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 24.2 mmtp -129.59 114.41 16.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.622 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 10.7 m-85 -103.22 114.17 28.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 111.017 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 42.2 t -115.28 123.83 71.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 0.0 109.332 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.4 m -110.4 159.84 17.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 108.28 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -150.37 144.74 25.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.523 1.139 . . . . 0.0 108.308 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 29.6 p-10 -101.59 46.66 0.93 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -137.54 151.56 48.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.1 . . . . 0.0 110.387 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -71.09 151.08 44.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.304 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 14.6 tttt 40.11 46.98 1.94 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.294 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 17.7 p -99.95 -47.38 5.04 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.087 . . . . 0.0 108.298 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 22.2 p-10 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 0.0 109.315 -179.984 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.1 mm? . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.4 mptt -105.36 125.08 50.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.261 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.805 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 74.2 m -101.58 140.56 35.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 108.333 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 32.8 mtpt -108.93 165.83 11.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.26 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 44.7 mttp -121.56 -171.2 2.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.12 . . . . 0.0 109.307 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.459 HD11 ' HG3' ' A' ' 36' ' ' ARG . 4.2 mp -90.42 175.01 7.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.266 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.876 HG22 ' HA ' ' A' ' 8' ' ' PRO . 0.8 OUTLIER -39.57 156.87 0.14 Allowed Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.107 . . . . 0.0 109.311 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.876 ' HA ' HG22 ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.03 -48.46 0.27 Allowed 'Cis proline' 0 C--N 1.36 1.149 0 C-N-CA 120.957 -2.518 . . . . 0.0 111.02 0.01 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.3 tt -173.37 91.91 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.286 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 8.3 t80 -131.09 114.31 14.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 111.033 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 94.8 p -118.44 144.34 46.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 110.012 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.2 tppt? -149.62 138.59 21.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 109.297 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.1 m -82.6 135.02 35.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 110.408 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.805 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 21.2 m -60.0 111.21 3.59 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 108.317 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 168.96 23.68 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.488 1.783 . . . . 0.0 111.027 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -46.58 129.75 11.09 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 109.263 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.56 -43.66 1.61 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.462 1.101 . . . . 0.0 110.982 179.938 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 4.9 mptt -108.16 139.99 42.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 0.76 . . . . 0.0 109.243 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.5 m-80 -143.88 17.55 1.79 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 27.9 mt -136.13 158.82 43.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 0.0 109.233 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.496 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 92.0 m -113.25 123.79 51.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 108.244 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.572 ' C ' ' CD1' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -100.36 140.9 33.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 110.985 179.957 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.0 tttm -139.11 115.41 10.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.433 ' CG ' ' CG2' ' A' ' 49' ' ' VAL . 5.3 tmm? -102.44 131.03 49.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.498 1.124 . . . . 0.0 111.036 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.46 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 32.2 p90 -148.32 172.65 14.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 111.045 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.441 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.1 mpp? -90.01 130.04 36.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 111.028 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.666 ' O ' HG13 ' A' ' 27' ' ' VAL . 11.3 p -66.5 74.26 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.557 1.161 . . . . 0.0 109.317 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -169.91 -41.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.265 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.29 79.55 36.0 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 109.286 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 55.9 4.09 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.501 1.79 . . . . 0.0 111.059 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 14.1 t-80 -148.99 -46.27 0.14 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.625 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 65.2 t -103.81 106.31 52.06 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.293 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . 0.445 ' HG2' ' NE ' ' A' ' 36' ' ' ARG . 18.3 Cg_endo -75.01 -178.32 4.09 Favored 'Trans proline' 0 C--N 1.361 1.204 0 O-C-N 124.491 1.785 . . . . 0.0 110.99 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 47.4 t -122.37 -52.63 2.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.535 1.147 . . . . 0.0 109.317 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.487 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 77.3 mttt -126.02 156.42 39.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.487 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 9.3 mtm180 -161.25 129.11 4.25 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.475 1.109 . . . . 0.0 110.294 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.422 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -164.93 -165.44 22.23 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.437 1.086 . . . . 0.0 110.985 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.607 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 6.2 m -93.89 165.35 12.71 Favored 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 108.346 -0.983 . . . . 0.0 108.346 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.6 tt -166.63 158.24 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 11.1 p-10 -103.7 -54.82 2.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 17.7 m -109.06 124.87 66.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.343 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 32.9 t -71.28 122.42 87.0 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 108.329 -179.966 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 174.07 13.42 Favored 'Trans proline' 0 C--N 1.359 1.132 0 O-C-N 124.568 1.825 . . . . 0.0 110.995 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 57.1 tttt -81.48 166.36 20.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 109.314 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 5.2 m -109.89 167.21 10.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.464 1.102 . . . . 0.0 110.03 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.404 ' OG ' HG12 ' A' ' 49' ' ' VAL . 60.5 p -128.9 -177.29 4.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.097 . . . . 0.0 110.0 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 65.0 mt -83.88 -9.28 58.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.105 . . . . 0.0 109.279 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . 0.434 ' O ' HG12 ' A' ' 27' ' ' VAL . 54.8 tp -105.6 -68.77 0.85 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 109.274 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.433 ' CG2' ' CG ' ' A' ' 24' ' ' MET . 7.8 p -90.0 147.82 4.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.278 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.46 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 43.7 tttp -126.63 116.39 20.93 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.323 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 12.1 m-85 -103.56 97.0 7.11 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 110.98 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 25.0 t -97.09 127.17 49.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 5.5 m -113.58 151.21 31.95 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 108.268 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -144.54 150.02 36.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 108.323 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.8 p-10 -106.4 49.46 0.8 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.308 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -135.14 152.33 51.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.572 1.17 . . . . 0.0 110.39 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 44.4 m-20 -69.77 142.28 53.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 53.0 mtpt 44.51 50.52 8.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.322 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.406 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 13.7 p -99.26 -47.63 5.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 108.246 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.496 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 30.0 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.302 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.1 mp . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 19.4 ptmt -110.64 126.67 54.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.319 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.813 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 60.8 m -116.88 145.46 43.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.11 . . . . 0.0 108.304 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 42.8 mtmt -97.95 146.06 25.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 109.32 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 51.3 mttp -106.62 -175.43 2.79 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 109.28 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -97.78 140.54 32.01 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.453 1.095 . . . . 0.0 109.282 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.858 HG22 ' HA ' ' A' ' 8' ' ' PRO . 0.8 OUTLIER -47.9 156.39 0.72 Allowed Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 109.285 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.858 ' HA ' HG22 ' A' ' 7' ' ' VAL . 18.4 Cg_endo -75.0 -2.03 18.35 Favored 'Cis proline' 0 C--N 1.359 1.125 0 C-N-CA 121.051 -2.479 . . . . 0.0 110.985 0.015 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.595 HD13 ' H ' ' A' ' 10' ' ' PHE . 0.2 OUTLIER -60.2 138.78 57.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 109.333 179.989 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.595 ' H ' HD13 ' A' ' 9' ' ' LEU . 1.9 t80 -97.15 -147.62 0.31 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 110.977 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 82.2 p -87.96 148.24 24.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 110.018 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 47.3 tttp -153.47 145.72 23.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.29 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 33.3 m -81.51 124.28 29.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 110.396 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.813 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 23.6 m -48.24 118.17 6.39 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 108.35 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 160.97 39.48 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.535 1.808 . . . . 0.0 110.988 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -40.03 131.53 1.97 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.454 1.096 . . . . 0.0 109.302 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 117.33 -44.26 1.48 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.485 1.116 . . . . 0.0 111.007 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 6.7 mptt -111.7 139.82 46.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 0.774 . . . . 0.0 109.27 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 88.6 m-20 -140.16 14.2 2.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.558 1.161 . . . . 0.0 109.291 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 14.1 mt -136.5 158.72 43.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 109.281 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.481 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 8.9 m -110.1 126.11 53.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 108.273 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.549 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -106.75 141.51 37.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 111.039 179.957 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 20.3 tttt -140.9 110.22 6.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.309 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.481 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 13.7 tmm? -99.92 135.18 41.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 110.995 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.434 ' HA ' HG23 ' A' ' 34' ' ' VAL . 44.8 p90 -140.02 173.57 11.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 111.001 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.519 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -91.68 133.65 35.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 111.007 -179.973 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.434 ' O ' HG12 ' A' ' 27' ' ' VAL . 68.9 t -67.95 74.98 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.143 . . . . 0.0 109.309 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.405 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -171.66 -40.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.442 1.089 . . . . 0.0 109.327 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.15 78.11 33.43 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.333 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 55.72 4.06 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.519 1.799 . . . . 0.0 111.021 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 14.5 t-80 -149.08 -47.92 0.14 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.443 1.089 . . . . 0.0 109.621 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 62.1 t -100.14 118.37 61.56 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 0.0 109.301 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -179.66 5.2 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.495 1.787 . . . . 0.0 111.029 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.519 HG21 ' SD ' ' A' ' 26' ' ' MET . 38.2 t -126.61 -60.78 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 7.0 mtpm? -120.92 140.01 52.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 24.1 mtp180 -143.92 124.39 13.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 110.254 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -158.32 -163.17 12.49 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.494 1.121 . . . . 0.0 110.99 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 48.9 m -97.47 165.19 12.12 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.307 -0.997 . . . . 0.0 108.307 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.7 tt -163.42 155.17 2.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 48.1 t0 -99.95 -55.0 2.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.262 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.6 p -109.64 124.97 66.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.294 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 44.2 t -72.04 115.37 37.78 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 108.295 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 173.73 14.0 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.46 1.769 . . . . 0.0 110.989 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 13.3 ttpp -81.04 172.47 13.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.348 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.2 m -109.96 162.68 14.29 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.027 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.4 p -125.49 -177.12 3.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 110.022 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.3 mt -85.1 -17.54 37.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 1.097 . . . . 0.0 109.315 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -91.65 -67.47 0.85 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.441 1.088 . . . . 0.0 109.269 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 19.4 m -105.59 150.53 8.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 109.285 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 26.3 mtpt -124.65 119.6 29.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.551 1.157 . . . . 0.0 109.337 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.481 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 12.0 m-85 -102.41 93.03 4.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 110.986 -179.93 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 18.5 t -92.06 123.56 44.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.3 m -105.93 156.56 18.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 108.276 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.4 p -146.57 145.96 30.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 0.0 108.344 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.1 p-10 -103.89 44.24 1.03 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.098 . . . . 0.0 109.348 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -132.75 151.25 52.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 110.414 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.478 ' O ' ' HG2' ' A' ' 58' ' ' LYS . 74.1 m-20 -68.97 149.41 48.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.259 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.478 ' HG2' ' O ' ' A' ' 57' ' ' ASP . 0.0 OUTLIER 38.27 48.89 1.22 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.502 1.126 . . . . 0.0 109.323 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 19.7 p -100.19 -44.57 5.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 0.0 108.283 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.481 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 14.7 p-10 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.27 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.4 mp . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.7 ttpm? -112.5 125.71 54.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.307 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.923 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 8.9 m -119.34 147.57 44.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 108.282 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 23.4 mttp -99.84 154.09 18.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.336 179.941 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.566 ' HB2' HD22 ' A' ' 9' ' ' LEU . 7.0 mmtp -115.1 -178.41 3.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -89.76 143.92 26.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.801 HG22 ' HA ' ' A' ' 8' ' ' PRO . 0.8 OUTLIER -51.88 154.91 3.35 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.323 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.801 ' HA ' HG22 ' A' ' 7' ' ' VAL . 18.5 Cg_endo -75.0 -0.14 16.94 Favored 'Cis proline' 0 C--N 1.359 1.122 0 C-N-CA 121.025 -2.49 . . . . 0.0 111.0 0.011 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.566 HD22 ' HB2' ' A' ' 5' ' ' LYS . 1.2 tt -62.03 124.43 20.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.273 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -89.96 -149.63 0.21 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.955 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 22.9 p -81.43 145.34 30.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.532 1.145 . . . . 0.0 109.949 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 55.2 tptt -152.35 142.13 21.97 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 32.4 m -80.83 124.76 29.35 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 110.388 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.923 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 53.0 m -49.97 117.87 8.08 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.133 . . . . 0.0 108.335 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 164.76 32.72 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.523 1.802 . . . . 0.0 110.974 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -41.82 130.92 3.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.244 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.35 -44.29 1.49 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.54 1.15 . . . . 0.0 110.984 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.414 ' CB ' ' HB3' ' A' ' 38' ' ' CYS . 41.0 mmtt -103.86 132.23 50.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.48 0.753 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 26.9 m-80 -134.03 9.85 3.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 17.0 mt -137.88 159.38 42.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 11.6 m -112.53 129.46 56.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 108.262 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.451 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.9 OUTLIER -110.82 140.56 45.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 111.028 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 9.7 ptmt -140.8 109.79 6.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.461 1.101 . . . . 0.0 109.294 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.484 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 28.5 ttp -101.61 139.79 36.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.955 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.642 ' CE2' ' HB3' ' A' ' 50' ' ' LYS . 12.1 p90 -139.14 165.03 28.24 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 0.0 110.994 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.449 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -89.87 132.21 35.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 0.0 110.979 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.489 ' O ' HG12 ' A' ' 27' ' ' VAL . 69.8 t -66.11 73.75 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.282 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.07 -41.81 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.544 1.153 . . . . 0.0 109.304 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.57 79.42 21.99 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 0.0 109.306 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 58.45 4.88 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.538 1.81 . . . . 0.0 111.012 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 12.8 t-80 -154.06 -47.83 0.09 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.103 . . . . 0.0 109.636 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 38.9 t -104.39 127.45 29.03 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.286 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -177.19 3.3 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.488 1.783 . . . . 0.0 110.956 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.428 HG21 ' SD ' ' A' ' 26' ' ' MET . 96.3 t -127.56 -48.82 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.428 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 26.1 mtpt -133.45 136.79 45.39 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.525 1.141 . . . . 0.0 109.307 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.428 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 6.1 mtp180 -142.45 118.88 10.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 110.262 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -155.27 -164.8 13.44 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.519 1.137 . . . . 0.0 110.968 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.414 ' HB3' ' CB ' ' A' ' 18' ' ' LYS . 68.8 m -95.19 168.59 10.65 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.315 -0.995 . . . . 0.0 108.315 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.4 tt -166.47 159.52 0.96 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.441 1.088 . . . . 0.0 109.295 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.7 t0 -106.33 -51.54 2.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.5 m -110.11 125.7 67.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 40.7 t -74.36 116.27 51.36 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 108.323 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 173.8 13.9 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.491 1.785 . . . . 0.0 111.016 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 75.0 tttt -85.76 161.0 19.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.164 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 29.1 m -92.53 160.46 15.04 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.126 . . . . 0.0 109.993 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 86.4 p -123.12 179.35 4.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 110.025 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 66.1 mt -85.74 -11.83 52.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.6 tt -96.12 -63.26 1.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.58 1.175 . . . . 0.0 109.337 179.93 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 21.3 m -105.68 166.62 3.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 109.357 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.642 ' HB3' ' CE2' ' A' ' 25' ' ' PHE . 7.6 tptt -132.39 116.83 17.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.484 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.0 m-85 -103.42 103.78 13.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.537 1.148 . . . . 0.0 110.992 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 82.9 t -106.66 124.28 62.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.552 1.158 . . . . 0.0 109.296 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 7.1 m -104.89 161.77 13.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 0.0 108.311 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.5 p -154.31 148.88 26.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 108.305 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 4.6 p30 -109.11 51.45 0.74 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.561 1.163 . . . . 0.0 109.284 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -141.59 151.07 42.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 110.433 179.943 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 -67.98 149.67 49.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 37.4 ttpt 40.2 48.51 2.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 15.6 p -100.42 -48.05 4.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 108.326 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 15.2 p-10 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.275 -179.986 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -134.63 129.06 34.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.084 . . . . 0.0 109.32 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.7 m -138.24 162.12 35.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 108.281 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 7.3 mtmp? -100.34 167.11 10.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 14.4 mtpp -105.98 -101.17 0.34 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 4.0 mp -130.81 175.35 9.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.877 HG22 ' HA ' ' A' ' 8' ' ' PRO . 0.8 OUTLIER -59.14 156.86 25.02 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.877 ' HA ' HG22 ' A' ' 7' ' ' VAL . 18.4 Cg_endo -75.02 -58.45 0.14 OUTLIER 'Cis proline' 0 C--N 1.361 1.186 0 C-N-CA 121.011 -2.496 . . . . 0.0 111.017 0.016 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -149.21 104.95 3.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 30.5 t80 -131.71 91.58 3.01 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.516 1.135 . . . . 0.0 110.983 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 92.2 p -91.1 139.96 30.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.996 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.0 ptmt -152.43 154.29 35.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 26.3 m -90.92 132.19 36.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 110.453 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 58.6 m -58.07 119.19 32.6 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 108.314 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.408 ' O ' ' C ' ' A' ' 16' ' ' ALA . 18.3 Cg_endo -75.01 158.78 41.96 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.534 1.807 . . . . 0.0 110.972 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.408 ' C ' ' O ' ' A' ' 15' ' ' PRO . . . -39.78 130.27 1.96 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.59 -43.84 1.58 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.5 1.125 . . . . 0.0 110.995 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.412 ' HB3' ' N ' ' A' ' 39' ' ' ILE . 6.8 mptt -110.11 135.21 51.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 0.747 . . . . 0.0 109.295 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 33.8 m-80 -138.18 12.75 2.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 35.6 mt -132.7 159.54 39.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 3.8 m -107.93 120.83 43.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 108.308 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.545 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -104.47 140.98 37.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.967 -179.957 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -140.05 109.67 6.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.547 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 7.1 tmm? -99.94 138.22 37.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 111.019 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.555 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 10.7 p90 -150.03 168.75 22.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 111.038 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.565 ' SD ' HG21 ' A' ' 34' ' ' VAL . 2.0 mpp? -91.84 126.41 36.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 111.004 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.49 ' CG2' ' HB2' ' A' ' 50' ' ' LYS . 96.4 t -69.01 78.08 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 109.271 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -176.04 -38.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.331 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.73 79.58 23.39 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 58.71 4.97 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.482 1.78 . . . . 0.0 111.036 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 15.0 t-80 -152.67 -47.29 0.1 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.125 . . . . 0.0 109.632 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 61.2 t -100.11 118.14 62.0 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 176.23 10.18 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.487 1.783 . . . . 0.0 110.995 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.565 HG21 ' SD ' ' A' ' 26' ' ' MET . 74.3 t -115.59 -61.9 2.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.49 ' HG3' HG12 ' A' ' 34' ' ' VAL . 24.8 mtpp -141.22 147.8 38.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 109.265 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 60.0 mtt180 -147.12 127.51 14.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 110.328 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.42 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -163.46 -158.47 9.91 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.47 1.106 . . . . 0.0 111.004 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 69.7 m -99.42 163.97 12.3 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.274 -1.01 . . . . 0.0 108.274 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.412 ' N ' ' HB3' ' A' ' 18' ' ' LYS . 5.4 tt -159.15 160.15 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 38.2 t0 -96.32 -57.14 2.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.2 p -115.55 137.59 48.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 20.8 t -79.28 118.0 70.07 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 108.296 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 168.92 23.74 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.453 1.765 . . . . 0.0 110.948 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 10.1 tptm -78.75 149.95 32.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 109.297 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 14.2 m -89.39 162.22 15.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.012 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 91.0 p -124.73 -177.49 3.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.999 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.6 mt -84.52 -20.77 31.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 2.1 tt -91.05 -65.46 1.01 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.33 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.416 ' CG1' ' CG ' ' A' ' 24' ' ' MET . 16.6 t -95.72 161.12 2.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.555 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 61.7 tttt -135.7 115.51 13.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.254 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.547 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 49.0 m-85 -106.93 94.81 5.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 0.0 110.986 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 40.4 t -97.39 126.16 50.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.8 m -111.61 160.74 16.93 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.473 1.108 . . . . 0.0 108.314 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -149.68 147.25 27.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 108.278 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 36.1 p-10 -104.44 47.87 0.86 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.464 1.103 . . . . 0.0 109.277 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -138.94 153.65 48.25 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.385 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.427 ' O ' ' C ' ' A' ' 58' ' ' LYS . 80.5 m-20 -71.56 153.29 42.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.491 1.12 . . . . 0.0 109.309 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.427 ' C ' ' O ' ' A' ' 57' ' ' ASP . 58.2 pttt 37.84 47.22 0.84 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 16.1 p -100.35 -48.78 4.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 108.311 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 15.9 p-10 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.316 179.981 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.42 ' CD1' ' O ' ' A' ' 14' ' ' CYS . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.2 tppt? -102.76 102.89 13.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.304 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.813 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 73.9 m -108.44 137.07 47.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 108.293 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 35.3 mtmt -97.5 150.11 21.43 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.427 1.079 . . . . 0.0 109.297 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -112.11 -176.74 3.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.285 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -94.37 134.77 36.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.276 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.71 HG22 ' HA ' ' A' ' 8' ' ' PRO . 1.0 OUTLIER -41.49 153.08 0.26 Allowed Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 109.33 179.921 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.71 ' HA ' HG22 ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.02 -0.64 17.35 Favored 'Cis proline' 0 C--N 1.36 1.161 0 C-N-CA 120.991 -2.504 . . . . 0.0 111.004 0.015 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -63.49 119.37 9.64 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 0.0 109.296 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.8 t80 -89.37 -145.6 0.16 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 110.99 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 95.6 p -74.79 149.54 39.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 110.004 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 28.3 tptp -161.88 141.74 10.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 109.342 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.7 m -84.57 120.1 25.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 110.372 -179.911 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.813 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 50.1 m -46.2 121.17 5.94 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 108.279 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 178.38 7.34 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.486 1.782 . . . . 0.0 111.031 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -53.47 130.7 36.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 109.293 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.75 -43.86 1.59 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.513 1.133 . . . . 0.0 110.998 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.54 133.36 54.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 0.79 . . . . 0.0 109.309 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 88.5 m-20 -134.97 9.7 3.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.1 . . . . 0.0 109.291 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 14.2 mt -134.29 159.65 40.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.109 . . . . 0.0 109.263 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.451 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 8.6 m -105.73 137.49 43.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 108.355 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.596 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -117.44 140.27 49.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 111.004 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.596 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 0.0 OUTLIER -137.7 115.52 11.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 109.311 179.969 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.476 ' CG ' ' CG2' ' A' ' 49' ' ' VAL . 3.5 tmm? -101.55 130.76 47.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.558 1.161 . . . . 0.0 111.02 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.596 ' CZ ' ' HB2' ' A' ' 23' ' ' LYS . 10.3 m-85 -131.28 172.24 12.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 111.0 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.509 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -109.84 127.71 54.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.112 . . . . 0.0 111.014 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.407 ' O ' HG12 ' A' ' 27' ' ' VAL . 71.5 t -65.63 76.16 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.43 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -173.58 -39.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.336 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -125.66 75.55 70.13 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 59.38 5.13 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.499 1.789 . . . . 0.0 111.007 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 70.7 t60 -152.5 -45.86 0.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.636 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 61.8 t -99.81 126.96 35.17 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.257 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 162.09 37.75 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.517 1.798 . . . . 0.0 111.025 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.509 HG21 ' SD ' ' A' ' 26' ' ' MET . 61.9 t -107.34 -58.65 3.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.276 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.523 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 61.8 mttp -137.79 160.33 39.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.277 -179.952 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.523 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 14.6 mtm180 -161.83 126.93 3.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.338 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.447 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -160.39 -155.27 7.69 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.506 1.129 . . . . 0.0 111.011 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 52.4 m -102.26 163.22 12.36 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.288 -1.004 . . . . 0.0 108.288 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 6.5 tt -159.2 157.98 2.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 109.339 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 48.4 t0 -100.38 -55.16 2.68 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.52 1.138 . . . . 0.0 109.336 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 73.2 t -112.43 128.85 68.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 47.7 t -78.78 116.6 60.97 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 108.293 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -178.1 3.93 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.475 1.776 . . . . 0.0 111.006 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 25.1 tttt -88.59 175.44 7.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.361 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 17.4 m -109.97 168.07 9.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 110.011 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 100.0 p -137.22 -179.69 5.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 109.99 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -85.36 -7.56 58.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 58.2 tp -100.65 -67.15 0.87 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.476 ' CG2' ' CG ' ' A' ' 24' ' ' MET . 14.2 p -107.38 138.45 33.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.12 . . . . 0.0 109.3 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 36.2 ttmt -109.03 117.13 33.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.108 . . . . 0.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.403 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 10.5 m-85 -106.81 106.14 16.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 0.0 110.986 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 40.2 t -110.22 137.51 42.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.0 m -120.48 160.43 23.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 108.316 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -146.87 162.9 37.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 108.25 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 7.1 p30 -123.97 39.26 4.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.14 . . . . 0.0 109.268 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.2 p -130.82 152.18 50.44 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 110.424 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 58' ' ' LYS . 64.3 m-20 -64.71 147.87 52.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 57' ' ' ASP . 0.3 OUTLIER 40.13 53.04 2.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.292 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 21.5 p -100.25 -49.39 4.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 108.305 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.451 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 25.1 p-10 . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 109.269 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.424 ' O ' HG23 ' A' ' 13' ' ' THR . 15.8 mt . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 61.4 tttt -115.73 104.85 12.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 1.141 . . . . 0.0 109.273 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.6 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 4.5 m -110.23 151.38 27.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 108.291 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 40.0 mtpt -97.01 156.11 16.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.574 1.171 . . . . 0.0 109.264 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.39 -168.0 1.3 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.311 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 9.3 mp -89.56 174.33 7.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.563 HG23 ' HA ' ' A' ' 8' ' ' PRO . 11.8 p -40.63 136.89 1.44 Allowed Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.271 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.563 ' HA ' HG23 ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.09 154.0 99.34 Favored 'Cis proline' 0 C--N 1.36 1.176 0 C-N-CA 120.982 -2.507 . . . . 0.0 110.984 0.058 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.3 tt -59.32 102.18 0.13 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.256 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.7 t80 -149.36 146.3 27.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.147 . . . . 0.0 110.981 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 86.1 p -104.78 147.33 27.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 110.022 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 54.3 tptt -151.77 151.43 31.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 109.352 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.424 HG23 ' O ' ' A' ' 1' ' ' LEU . 99.8 m -87.78 120.95 29.62 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.473 1.108 . . . . 0.0 110.394 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.6 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 66.9 m -46.69 116.76 4.02 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 108.312 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 167.62 26.61 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.491 1.785 . . . . 0.0 110.975 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -40.59 133.3 2.0 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 109.295 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.67 -43.39 1.68 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.53 1.144 . . . . 0.0 110.992 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.462 ' CB ' ' HB3' ' A' ' 38' ' ' CYS . 0.2 OUTLIER -118.75 132.59 56.15 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 0.783 . . . . 0.0 109.317 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 3.2 m120 -130.95 7.51 4.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.341 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.0 mt -131.71 160.0 36.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.145 . . . . 0.0 109.251 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 3.6 m -108.1 129.41 55.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 108.292 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.614 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -110.2 139.5 45.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 110.994 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 11.0 tmtt? -140.19 111.95 7.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.54 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 6.3 tmm? -100.04 139.71 35.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.975 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.654 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 28.2 p90 -149.78 160.19 43.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.626 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -89.73 124.81 34.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 111.002 179.951 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 98.4 t -67.94 77.17 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -172.42 -39.42 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.313 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.16 80.01 19.31 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 59.59 5.19 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.477 1.777 . . . . 0.0 110.998 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 13.7 t-80 -153.86 -47.32 0.09 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 109.637 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 47.5 t -102.14 124.62 39.26 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -176.5 2.9 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.476 1.777 . . . . 0.0 110.992 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.626 HG21 ' SD ' ' A' ' 26' ' ' MET . 91.6 t -123.36 -56.9 2.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 94.2 mttt -143.85 158.97 43.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 109.279 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -158.25 122.02 4.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 110.336 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.483 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -158.94 -160.12 10.14 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.472 1.108 . . . . 0.0 111.0 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.462 ' HB3' ' CB ' ' A' ' 18' ' ' LYS . 66.6 m -100.04 160.93 13.94 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.324 -0.991 . . . . 0.0 108.324 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 5.1 tt -155.62 159.39 2.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 109.344 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 48.3 t0 -99.52 -52.97 3.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.339 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.2 p -115.55 137.52 48.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 109.307 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 38.4 t -81.64 116.84 65.52 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 108.263 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 176.69 9.59 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.52 1.8 . . . . 0.0 110.992 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 14.6 tptp -87.18 154.86 20.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.7 m -93.69 160.36 14.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 110.021 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 97.2 p -121.37 -176.06 3.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.125 . . . . 0.0 109.999 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.8 mp -84.98 -22.29 29.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.304 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 64.5 tp -90.58 -65.32 1.03 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.435 ' CG1' ' CG ' ' A' ' 24' ' ' MET . 16.6 t -98.0 158.99 3.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.654 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 6.3 ttmt -136.62 117.21 13.87 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.562 1.164 . . . . 0.0 109.313 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.54 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 57.9 m-85 -104.99 98.18 7.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.994 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 36.8 t -94.88 126.08 47.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.334 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.6 m -107.58 161.7 14.61 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.508 1.13 . . . . 0.0 108.291 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -157.8 151.4 23.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 108.28 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 31.1 p30 -112.09 41.5 1.95 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.53 1.143 . . . . 0.0 109.315 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -129.61 156.15 44.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 110.413 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 58' ' ' LYS . 66.7 m-20 -70.38 150.05 46.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 57' ' ' ASP . 77.9 tttt 40.13 46.67 1.9 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.4 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 14.8 p -100.02 -48.57 4.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.168 . . . . 0.0 108.268 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.4 ' N ' ' SG ' ' A' ' 59' ' ' CYS . 8.8 p-10 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 1.03 ' H3 ' HD22 ' A' ' 1' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -142.1 117.16 10.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.505 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 7.9 m -120.94 156.41 32.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 108.313 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 54.4 mtmt -106.42 164.83 11.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.282 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.659 ' O ' ' NH2' ' A' ' 36' ' ' ARG . 23.4 mttm -114.36 -171.59 1.95 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.559 HD13 ' O ' ' A' ' 34' ' ' VAL . 0.4 OUTLIER -89.63 174.72 7.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 109.312 179.983 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.576 HG23 ' HA ' ' A' ' 8' ' ' PRO . 14.1 p -45.16 137.2 4.9 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.278 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.576 ' HA ' HG23 ' A' ' 7' ' ' VAL . 18.3 Cg_endo -74.98 158.25 99.11 Favored 'Cis proline' 0 C--N 1.36 1.153 0 C-N-CA 121.016 -2.493 . . . . 0.0 110.98 -0.048 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.09 98.78 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 109.259 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 56.3 t80 -136.35 134.25 37.68 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 111.006 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 61.2 p -83.15 145.26 29.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.008 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 42.7 tptt -137.81 123.81 20.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.26 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 49.5 m -81.68 139.06 35.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.135 . . . . 0.0 110.356 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.505 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 53.8 m -79.65 115.2 51.87 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 108.317 179.933 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 164.88 32.43 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.476 1.777 . . . . 0.0 111.01 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -47.68 130.97 14.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 109.284 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.27 -43.85 1.6 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.519 1.137 . . . . 0.0 110.99 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.0 mttt -105.72 129.01 54.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.556 0.797 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 16.0 m120 -135.81 10.99 3.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.294 -179.968 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 11.6 mt -126.96 156.3 41.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 109.246 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.401 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 19.0 m -108.37 133.45 52.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 108.324 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.537 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -114.02 141.19 47.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.108 . . . . 0.0 110.972 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.3 ptpt -140.69 109.87 6.19 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.491 ' HB2' ' CE2' ' A' ' 51' ' ' TYR . 2.6 ttp -100.08 138.84 36.59 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 110.961 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.53 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 33.1 p90 -149.68 174.86 12.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.426 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.99 129.14 37.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 110.998 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 84.1 t -66.63 75.35 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.284 -179.952 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.426 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -170.58 -41.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.262 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.86 79.55 24.45 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.088 . . . . 0.0 109.262 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 58.41 4.85 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.472 1.775 . . . . 0.0 111.034 179.923 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 15.0 t-80 -152.33 -47.19 0.1 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.564 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.3 t -100.23 114.75 65.82 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.321 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -178.44 4.16 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.48 1.779 . . . . 0.0 110.988 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.559 ' O ' HD13 ' A' ' 6' ' ' LEU . 51.3 t -127.4 -54.5 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.341 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 15.7 mtmm -130.52 146.9 52.14 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.659 ' NH2' ' O ' ' A' ' 5' ' ' LYS . 4.1 mtm180 -152.18 127.94 10.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.262 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -163.63 -162.04 13.85 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.484 1.115 . . . . 0.0 111.03 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 86.8 m -94.7 167.62 11.34 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.254 -1.017 . . . . 0.0 108.254 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 5.5 tt -165.25 158.26 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 109.281 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 5.9 p-10 -104.26 -51.31 3.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.3 p -112.18 126.46 69.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 109.287 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.6 t -75.7 116.17 52.73 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 108.303 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 163.36 35.47 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.52 1.8 . . . . 0.0 111.018 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 54.4 tttt -73.68 167.2 21.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.342 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 5.1 m -106.81 164.66 11.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.455 1.097 . . . . 0.0 109.966 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.535 ' OG ' HG12 ' A' ' 49' ' ' VAL . 3.2 p -127.69 -178.44 4.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 109.992 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.8 mp -83.85 -19.7 34.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.273 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 3.8 tt -90.44 -65.89 0.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.151 . . . . 0.0 109.348 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.535 HG12 ' OG ' ' A' ' 46' ' ' SER . 9.4 p -99.05 163.22 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.297 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.53 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 21.2 mttt -137.76 123.96 20.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.254 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.491 ' CE2' ' HB2' ' A' ' 24' ' ' MET . 12.5 m-85 -113.32 96.63 6.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 111.014 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 53.2 t -95.21 126.97 47.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 2.9 m -112.4 160.94 17.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 108.353 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -150.36 150.62 31.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 108.305 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 11.2 p-10 -106.99 43.12 1.19 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 109.293 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -133.39 150.91 51.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 110.453 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -72.02 148.95 45.37 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 51.5 mtmt 42.39 46.17 3.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 20.0 p -98.95 -47.05 5.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 108.329 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.401 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 22.9 p-10 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.307 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.433 ' CD1' HG23 ' A' ' 13' ' ' THR . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 33.4 mtmm -112.46 105.21 13.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.802 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 86.6 m -103.7 139.03 39.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 108.34 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.75 152.49 20.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.309 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 36.9 mttp -106.24 -169.7 1.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 109.304 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -89.21 165.1 14.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 0.0 109.282 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.623 HG23 ' HA ' ' A' ' 8' ' ' PRO . 9.2 p -40.84 137.79 1.39 Allowed Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.447 1.092 . . . . 0.0 109.263 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.623 ' HA ' HG23 ' A' ' 7' ' ' VAL . 18.3 Cg_endo -74.96 176.57 42.84 Favored 'Cis proline' 0 C--N 1.361 1.186 0 C-N-CA 121.038 -2.484 . . . . 0.0 111.021 -0.035 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.4 tt -67.0 90.62 0.19 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.273 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 14.9 t80 -120.07 116.4 25.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 110.955 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 11.3 p -86.6 141.83 28.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 110.023 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 61.4 tttt -143.6 129.36 19.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.125 . . . . 0.0 109.353 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.433 HG23 ' CD1' ' A' ' 1' ' ' LEU . 1.1 m -82.37 127.01 32.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 110.429 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.802 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 63.3 m -57.92 119.77 36.9 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 0.0 108.329 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 161.26 39.04 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.518 1.799 . . . . 0.0 111.001 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -42.14 130.62 3.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.277 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.55 -44.12 1.52 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.517 1.136 . . . . 0.0 110.991 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 15.9 mtmm -109.84 139.51 44.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 0.753 . . . . 0.0 109.322 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.2 m-80 -144.12 17.09 1.74 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.112 . . . . 0.0 109.294 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 35.0 mt -133.05 156.05 48.08 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.503 1.127 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.405 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 61.3 m -108.46 129.68 55.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.133 . . . . 0.0 108.291 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.515 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.5 OUTLIER -110.72 142.04 43.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.971 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -141.21 105.94 4.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.503 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 11.7 tmm? -99.84 139.08 36.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.547 1.154 . . . . 0.0 110.997 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.51 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 4.2 p90 -143.71 165.55 27.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 110.995 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.615 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -89.97 138.31 31.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 110.979 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.645 HG13 ' O ' ' A' ' 27' ' ' VAL . 11.4 p -67.1 72.6 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -171.17 -42.56 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.56 1.162 . . . . 0.0 109.26 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -122.73 79.36 48.62 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 109.31 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -0.42 9.95 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.501 1.79 . . . . 0.0 111.017 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 12.7 t-80 -84.43 -53.22 5.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.593 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.435 ' HA ' ' HD3' ' A' ' 33' ' ' PRO . 30.5 t -100.39 132.13 22.94 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.501 1.126 . . . . 0.0 109.341 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . 0.435 ' HD3' ' HA ' ' A' ' 32' ' ' VAL . 18.4 Cg_endo -74.95 -171.88 1.1 Allowed 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.546 1.814 . . . . 0.0 110.978 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.615 HG21 ' SD ' ' A' ' 26' ' ' MET . 72.1 t -129.42 -65.45 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.521 ' HG3' HG12 ' A' ' 34' ' ' VAL . 6.0 mtpm? -129.17 124.75 35.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 44.3 mtm180 -129.79 133.21 46.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 110.274 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.424 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -166.26 -159.86 12.7 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.477 1.111 . . . . 0.0 110.952 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.411 ' SG ' ' HB2' ' A' ' 3' ' ' CYS . 51.3 m -95.88 166.6 11.71 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.287 -1.005 . . . . 0.0 108.287 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 5.8 tt -166.36 156.5 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.321 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 26.4 t0 -101.81 -55.61 2.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.575 1.172 . . . . 0.0 109.335 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 62.0 t -109.02 124.78 65.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 37.2 t -74.86 117.92 66.36 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.098 . . . . 0.0 108.312 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 171.0 19.17 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.484 1.781 . . . . 0.0 111.006 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 78.8 tttt -81.64 157.72 24.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 11.5 m -93.74 162.12 14.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.985 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 67.6 p -130.16 -177.29 4.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.982 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.9 mt -85.02 -13.12 51.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 25.5 tp -93.0 -68.3 0.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.087 . . . . 0.0 109.293 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 14.3 m -106.72 151.29 8.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.56 1.163 . . . . 0.0 109.305 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.51 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 61.3 mttm -120.15 118.15 29.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.233 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.503 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.5 m-85 -105.42 96.43 6.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 0.0 110.986 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 55.4 t -100.34 124.35 53.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 109.266 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.3 m -111.03 159.22 17.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 108.288 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -149.66 148.44 29.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 108.264 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.6 p-10 -102.22 48.32 0.88 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 109.273 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -138.57 152.49 48.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.408 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.407 ' O ' ' C ' ' A' ' 58' ' ' LYS . 69.3 m-20 -73.15 151.78 41.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 57' ' ' ASP . 22.3 pttp 39.67 45.71 1.44 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.451 1.095 . . . . 0.0 109.308 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 14.8 p -100.57 -42.38 6.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 108.287 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.405 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 15.0 p-10 . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.501 1.126 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.6 mm? . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 93.0 mttt -106.83 104.88 14.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.339 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.955 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 3.9 m -103.74 146.94 27.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 108.342 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 28.4 mtmt -115.2 171.28 7.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 109.304 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.63 -170.88 2.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.3 mp -89.5 174.2 7.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.52 ' HA ' ' C ' ' A' ' 8' ' ' PRO . 12.7 p -46.11 135.53 6.86 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.098 . . . . 0.0 109.338 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.52 ' C ' ' HA ' ' A' ' 7' ' ' VAL . 18.5 Cg_endo -74.96 158.48 98.97 Favored 'Cis proline' 0 C--N 1.36 1.136 0 C-N-CA 121.043 -2.482 . . . . 0.0 111.012 -0.011 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 10.0 tt -59.1 121.99 12.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 109.326 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 23.9 t80 -149.58 129.4 13.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 0.0 110.985 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 78.3 p -107.44 147.7 30.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 110.022 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 51.0 tttp -164.54 140.57 5.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 109.308 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 69.0 m -85.65 123.06 30.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 110.371 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.955 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 55.2 m -46.04 108.55 0.83 Allowed Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.128 . . . . 0.0 108.308 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.07 172.29 16.64 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.446 1.761 . . . . 0.0 110.96 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -40.3 131.57 2.11 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.27 -43.36 1.7 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.535 1.147 . . . . 0.0 110.985 179.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.489 ' CB ' ' HB3' ' A' ' 38' ' ' CYS . 2.1 mptp? -116.91 133.99 55.32 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.455 0.738 . . . . 0.0 109.285 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 25.0 m-80 -131.23 7.28 4.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.254 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.0 mt -136.26 159.98 40.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 5.1 m -111.31 120.36 41.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.518 1.136 . . . . 0.0 108.315 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.408 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 1.2 p90 -101.37 139.92 36.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.981 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 11.6 tttt -138.28 112.89 8.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.293 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.431 ' CG ' ' CG2' ' A' ' 49' ' ' VAL . 9.0 tmm? -100.11 140.08 34.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 111.006 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.563 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 37.5 p90 -149.84 178.81 8.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 111.026 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.483 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -91.1 128.52 36.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.986 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 83.6 t -66.43 75.27 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.262 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.431 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -172.65 -40.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.455 1.097 . . . . 0.0 109.308 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -123.92 81.78 56.06 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.287 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 56.82 4.38 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.48 1.779 . . . . 0.0 111.007 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 17.7 t-80 -148.99 -45.83 0.14 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 109.596 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 57.4 t -99.38 109.89 56.41 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 178.24 7.53 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.541 1.811 . . . . 0.0 110.962 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.483 HG21 ' SD ' ' A' ' 26' ' ' MET . 30.7 t -126.18 -46.22 1.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.442 1.089 . . . . 0.0 109.328 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.404 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 60.6 mttm -134.3 139.27 45.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.14 . . . . 0.0 109.274 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.404 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 2.5 mtt180 -143.04 116.33 9.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.306 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -153.12 -166.12 14.15 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.502 1.126 . . . . 0.0 111.008 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.489 ' HB3' ' CB ' ' A' ' 18' ' ' LYS . 23.0 m -95.24 165.67 12.28 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.3 tt -160.28 156.0 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.314 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 9.9 p-10 -93.67 -51.23 5.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.311 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 8.8 p -121.79 142.18 39.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 109.31 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 42.0 t -79.55 117.03 65.02 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 108.298 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 167.83 26.17 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.469 1.773 . . . . 0.0 110.95 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -76.15 155.27 34.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.127 . . . . 0.0 109.27 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.3 m -98.0 166.37 11.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 0.0 109.976 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 78.6 p -128.57 -177.61 4.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.973 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -85.2 -19.62 31.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 3.8 tt -89.92 -65.19 1.04 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.125 . . . . 0.0 109.322 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.431 ' CG2' ' CG ' ' A' ' 24' ' ' MET . 11.1 p -102.12 161.29 3.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.563 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 19.6 mttt -135.33 128.5 31.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.13 . . . . 0.0 109.277 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 15.1 m-85 -113.89 93.21 4.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.96 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 17.3 t -90.01 120.85 39.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.137 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.1 m -109.13 151.25 26.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 108.292 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -152.57 162.92 40.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 108.249 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 2.9 p-10 -119.56 53.81 1.03 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 0.0 109.319 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -137.78 162.71 33.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 110.391 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 71.0 m-20 -72.28 145.81 47.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 83.1 tttt 40.25 48.28 2.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.128 . . . . 0.0 109.305 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -100.15 -43.84 6.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 108.368 179.935 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 14.1 p-10 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 179.983 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.437 HD22 ' O ' ' A' ' 19' ' ' ASN . 3.3 mp . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 17.2 ptpt -113.07 124.39 52.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.56 1.162 . . . . 0.0 109.325 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.934 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 37.5 m -103.01 142.88 33.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 108.299 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 42.7 mtmt -111.71 172.26 7.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.288 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -125.62 -170.08 2.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.79 ' HG ' HH21 ' A' ' 36' ' ' ARG . 0.4 OUTLIER -96.16 173.15 7.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.319 179.946 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.73 HG23 ' HA ' ' A' ' 8' ' ' PRO . 5.0 p -40.59 140.07 1.06 Allowed Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.328 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.73 ' HA ' HG23 ' A' ' 7' ' ' VAL . 18.1 Cg_endo -74.99 -173.11 11.75 Favored 'Cis proline' 0 C--N 1.36 1.137 0 C-N-CA 121.011 -2.495 . . . . 0.0 111.007 -0.012 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.1 tt -67.63 106.32 2.16 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.533 1.146 . . . . 0.0 109.262 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -143.24 130.2 20.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 111.027 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 72.4 p -130.01 143.97 51.08 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 110.004 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 56.2 tptt -146.58 135.92 22.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 109.319 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 31.1 m -82.56 124.68 30.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 110.384 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.934 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 5.3 m -50.0 106.76 0.67 Allowed Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.438 1.087 . . . . 0.0 108.319 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 175.15 11.63 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.496 1.788 . . . . 0.0 111.023 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -49.08 130.29 18.57 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 109.274 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.18 -44.21 1.53 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.457 1.098 . . . . 0.0 110.989 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 6.6 mptt -108.27 132.57 53.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.565 0.803 . . . . 0.0 109.311 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . 0.437 ' O ' HD22 ' A' ' 1' ' ' LEU . 15.9 m120 -135.28 10.94 3.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.306 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.3 mt -134.5 160.92 36.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.31 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.447 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 62.2 m -114.05 125.38 53.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 108.28 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.601 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -101.1 141.23 34.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.478 1.111 . . . . 0.0 110.964 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.1 tmmm? -136.4 121.8 19.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.427 ' HG2' ' CG2' ' A' ' 49' ' ' VAL . 2.3 ttm -106.85 129.7 54.65 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 111.039 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.472 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 32.6 p90 -145.01 175.67 10.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.549 1.156 . . . . 0.0 110.983 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.433 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.25 127.53 36.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 111.029 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.493 HG22 ' HB2' ' A' ' 50' ' ' LYS . 96.1 t -66.1 75.05 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.28 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.433 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -171.79 -40.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -126.83 82.31 67.76 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 54.1 3.55 Favored 'Trans proline' 0 C--N 1.359 1.101 0 O-C-N 124.512 1.796 . . . . 0.0 110.986 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 17.7 t-80 -143.81 -44.9 0.27 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.573 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 87.0 t -99.53 108.86 52.86 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 109.3 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -179.83 5.38 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.496 1.787 . . . . 0.0 110.971 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 36.9 t -130.99 -50.83 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.308 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.47 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 53.7 mttp -129.04 157.77 40.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.293 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.79 HH21 ' HG ' ' A' ' 6' ' ' LEU . 28.0 mtm180 -160.6 130.21 5.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 110.324 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.445 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -163.91 -173.19 32.3 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.5 1.125 . . . . 0.0 110.979 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . 0.52 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 4.1 m -89.74 163.57 15.03 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.7 tt -161.9 160.89 1.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.291 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 32.2 t0 -104.91 -53.97 2.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.341 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.4 m -114.76 125.35 72.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.123 . . . . 0.0 109.336 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 8.8 t -66.74 121.32 77.02 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.495 1.122 . . . . 0.0 108.263 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 173.47 14.46 Favored 'Trans proline' 0 C--N 1.361 1.222 0 O-C-N 124.486 1.782 . . . . 0.0 110.998 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.5 ttpt -77.19 163.68 26.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.266 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 5.2 m -109.21 162.2 14.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 1.167 . . . . 0.0 110.014 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 85.3 p -126.57 -179.25 4.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 110.061 179.929 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -84.93 -15.74 43.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.13 . . . . 0.0 109.27 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 60.2 tp -94.21 -65.75 0.96 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.294 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.427 ' CG2' ' HG2' ' A' ' 24' ' ' MET . 8.7 p -105.84 142.11 19.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.274 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.493 ' HB2' HG22 ' A' ' 27' ' ' VAL . 8.7 mttm -117.06 136.63 52.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.267 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 12.5 m-85 -118.87 98.84 6.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 110.984 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 37.3 t -98.89 128.78 50.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.28 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.8 m -113.65 149.81 34.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 108.299 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -141.77 148.97 39.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 108.313 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.0 p-10 -105.1 47.84 0.86 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.133 . . . . 0.0 109.279 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -131.16 153.82 49.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.115 . . . . 0.0 110.427 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 58' ' ' LYS . 16.5 m-20 -70.18 142.88 52.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.26 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 57' ' ' ASP . 5.2 mtmp? 40.4 51.61 2.85 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.479 1.112 . . . . 0.0 109.356 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 15.6 p -100.28 -41.59 7.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 108.308 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.447 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 19.6 p-10 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 90.9 mt . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.268 -0.641 . . . . 0.0 109.268 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.7 mptt -127.61 121.03 29.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.291 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.717 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 22.0 m -109.16 152.13 25.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.462 1.102 . . . . 0.0 108.3 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 36.4 mttp -100.63 160.1 14.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.301 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 24.1 mtpt -113.61 -170.35 1.68 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -93.92 168.8 10.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.591 HG23 ' HA ' ' A' ' 8' ' ' PRO . 10.2 p -40.03 137.34 1.21 Allowed Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.345 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.591 ' HA ' HG23 ' A' ' 7' ' ' VAL . 18.4 Cg_endo -74.97 175.19 48.9 Favored 'Cis proline' 0 C--N 1.36 1.15 0 C-N-CA 120.964 -2.515 . . . . 0.0 110.99 -0.028 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -65.84 93.47 0.18 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.434 1.083 . . . . 0.0 109.328 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 23.9 t80 -132.72 127.99 35.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 111.0 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 80.8 p -94.94 139.66 31.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.982 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.6 tppp? -129.85 126.21 37.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.115 . . . . 0.0 109.305 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 19.1 m -82.95 131.82 35.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.393 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.717 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 73.6 m -71.39 115.75 40.26 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 108.336 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -178.5 4.2 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.54 1.81 . . . . 0.0 110.986 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -56.51 129.83 42.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.46 -43.24 1.74 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.478 1.111 . . . . 0.0 110.988 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 4.4 mptt -106.12 127.52 53.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 0.754 . . . . 0.0 109.278 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 91.4 m-20 -136.44 11.83 3.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 109.31 179.94 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 16.5 mt -129.54 157.93 40.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.309 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 35.4 m -110.15 136.88 48.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 108.325 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.559 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -116.62 140.23 49.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 110.996 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.4 ptmt -140.9 111.58 6.96 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 -179.954 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.535 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 12.5 tmm? -104.43 144.01 32.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 111.044 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.426 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 4.1 p90 -143.88 165.14 28.55 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.555 1.159 . . . . 0.0 110.977 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.461 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -90.02 130.65 36.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 110.997 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.574 HG23 ' O ' ' A' ' 27' ' ' VAL . 35.1 m -66.09 74.48 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.53 -41.88 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.79 79.39 23.74 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 109.266 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 58.32 4.86 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.548 1.815 . . . . 0.0 111.02 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 54.4 t60 -153.25 -49.36 0.1 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.451 1.094 . . . . 0.0 109.638 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 40.5 t -100.53 126.36 36.03 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.469 1.106 . . . . 0.0 109.27 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 178.51 7.16 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.488 1.783 . . . . 0.0 111.01 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.461 HG21 ' SD ' ' A' ' 26' ' ' MET . 89.9 t -123.73 -59.74 2.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.437 ' HG3' HG12 ' A' ' 34' ' ' VAL . 45.6 mttm -125.36 150.28 47.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 22.7 mtm180 -156.38 127.14 6.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 110.275 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.415 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -164.07 -165.67 21.67 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.505 1.128 . . . . 0.0 111.035 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 80.9 m -91.64 167.72 12.0 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.29 -1.004 . . . . 0.0 108.29 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.1 tt -165.52 159.12 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.3 p-10 -105.93 -52.07 2.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.087 . . . . 0.0 109.332 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 39.3 t -110.95 124.87 68.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 34.4 t -70.23 117.67 56.71 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 108.299 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 174.79 12.18 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.517 1.798 . . . . 0.0 111.005 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.6 tttt -84.84 173.53 10.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 109.269 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 37.5 m -107.35 158.12 17.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.019 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 95.0 p -124.77 179.58 4.93 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 109.981 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.6 mt -85.43 -13.62 48.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . 0.506 ' O ' HG22 ' A' ' 27' ' ' VAL . 35.5 tp -93.14 -66.98 0.88 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 19.3 m -109.47 142.82 20.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.471 1.107 . . . . 0.0 109.329 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.426 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 77.2 mttt -108.81 126.18 52.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 0.0 109.309 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.535 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.2 m-85 -110.08 114.37 27.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.474 1.109 . . . . 0.0 110.975 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 74.9 t -119.08 126.07 75.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 109.282 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 2.2 m -109.25 158.07 18.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 108.304 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -145.36 147.04 31.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 108.284 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.0 p-10 -100.7 47.18 0.93 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.13 . . . . 0.0 109.273 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . 0.406 ' O ' ' SG ' ' A' ' 59' ' ' CYS . 0.8 OUTLIER -139.34 149.02 43.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 110.402 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.407 ' O ' ' C ' ' A' ' 58' ' ' LYS . 62.9 m-20 -71.5 152.95 42.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.348 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 57' ' ' ASP . 76.5 tttt 39.93 45.3 1.54 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 109.323 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.406 ' SG ' ' O ' ' A' ' 56' ' ' THR . 16.3 p -100.51 -42.45 6.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 108.309 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 18.1 p-10 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 179.964 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.1 mp . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 41.2 pttt -118.01 120.89 39.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.571 1.169 . . . . 0.0 109.301 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.957 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 12.6 m -112.52 142.33 45.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 108.303 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 81.0 mttt -97.89 152.96 18.66 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 109.262 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.5 ' HB2' HD22 ' A' ' 9' ' ' LEU . 17.3 mmtt -110.73 -172.12 1.97 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.28 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -98.91 135.88 39.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.453 1.095 . . . . 0.0 109.318 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.819 HG22 ' HA ' ' A' ' 8' ' ' PRO . 0.8 OUTLIER -44.29 155.22 0.36 Allowed Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.313 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.819 ' HA ' HG22 ' A' ' 7' ' ' VAL . 18.2 Cg_endo -74.99 0.89 16.2 Favored 'Cis proline' 0 C--N 1.36 1.157 0 C-N-CA 120.996 -2.502 . . . . 0.0 110.972 0.022 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.5 HD22 ' HB2' ' A' ' 5' ' ' LYS . 1.3 tt -61.28 132.34 53.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 109.296 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.441 ' N ' HD23 ' A' ' 9' ' ' LEU . 1.9 t80 -91.47 -148.9 0.23 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.541 1.15 . . . . 0.0 110.994 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 79.4 p -91.48 146.14 24.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.115 . . . . 0.0 109.973 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 53.1 tptt -149.1 146.59 27.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.288 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 93.2 m -84.09 127.67 34.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 110.369 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.957 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 61.3 m -52.41 112.94 3.79 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 108.322 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 166.31 29.47 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.467 1.772 . . . . 0.0 111.017 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -41.55 131.3 3.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.54 -43.81 1.6 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.55 1.156 . . . . 0.0 111.011 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -111.8 132.77 54.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 0.749 . . . . 0.0 109.284 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 28.3 m-80 -134.53 9.24 3.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.128 . . . . 0.0 109.363 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.7 mt -132.75 159.02 40.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 109.301 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.403 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 15.4 m -111.4 133.06 53.98 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 108.306 -179.948 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.453 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.9 OUTLIER -112.38 140.85 46.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 111.016 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 10.2 tmtt? -140.38 108.04 5.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.297 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.492 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 12.3 tmm? -99.73 136.21 39.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 111.006 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.425 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 22.7 p90 -147.2 178.95 7.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.153 . . . . 0.0 110.983 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.4 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.48 132.49 35.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 111.025 -179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.427 ' O ' HG12 ' A' ' 27' ' ' VAL . 73.7 t -67.95 74.64 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.281 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.4 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -173.03 -40.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.286 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -129.56 105.05 17.36 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.467 1.105 . . . . 0.0 109.31 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -15.34 20.72 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.474 1.776 . . . . 0.0 111.0 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 78.5 t60 -98.27 18.59 16.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.584 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 53.7 t -128.78 88.78 50.98 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.109 . . . . 0.0 109.332 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 149.69 37.3 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.522 1.801 . . . . 0.0 111.052 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 73.5 t -111.84 -60.92 2.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.123 . . . . 0.0 109.306 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 90.2 mttt -132.92 138.73 47.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.291 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 23.8 mtp180 -142.95 123.78 14.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.105 . . . . 0.0 110.327 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -162.12 -162.22 13.01 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.479 1.112 . . . . 0.0 111.013 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 44.5 m -94.11 169.88 9.93 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 5.1 tt -167.13 159.07 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.344 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 30.2 t0 -101.46 -55.47 2.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 0.0 109.289 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.3 p -110.47 130.6 63.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 109.248 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 45.3 t -79.67 117.21 66.07 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 108.319 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.0 177.64 8.32 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.464 1.771 . . . . 0.0 111.015 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.1 tttm -87.01 161.5 18.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.0 m -97.12 159.96 14.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.991 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 82.7 p -122.83 -176.88 3.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 110.022 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.4 mt -85.03 -16.67 39.96 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -93.06 -68.77 0.78 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.117 . . . . 0.0 109.325 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 18.3 m -103.15 154.26 5.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.522 1.139 . . . . 0.0 109.323 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.425 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 0.6 OUTLIER -126.65 122.07 33.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.492 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.9 m-85 -105.01 91.7 3.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 111.02 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 54.5 t -91.53 123.67 43.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.159 . . . . 0.0 109.258 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.9 m -107.11 158.45 17.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 108.27 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -148.89 148.07 29.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 108.283 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 4.9 p30 -107.98 49.82 0.8 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.338 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -138.21 157.07 47.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.387 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.464 ' O ' ' HG2' ' A' ' 58' ' ' LYS . 5.1 m-20 -71.06 147.82 48.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.464 ' HG2' ' O ' ' A' ' 57' ' ' ASP . 0.0 OUTLIER 38.37 48.52 1.21 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 109.246 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 18.2 p -96.05 -48.41 5.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 108.306 179.939 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.403 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 16.5 p-10 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 109.301 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . 0.501 HD13 ' CG ' ' A' ' 19' ' ' ASN . 86.2 mt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.62 115.23 26.06 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.097 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.668 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 59.5 m -105.39 151.28 24.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 108.338 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 60.0 mtpt -101.54 154.24 19.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 109.266 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.618 ' O ' ' NH2' ' A' ' 36' ' ' ARG . 17.4 mmmt -110.93 -169.6 1.48 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.278 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.9 mp -90.23 172.99 8.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.43 1.081 . . . . 0.0 109.331 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.599 HG23 ' HA ' ' A' ' 8' ' ' PRO . 11.8 p -43.86 137.65 3.37 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.599 ' HA ' HG23 ' A' ' 7' ' ' VAL . 18.3 Cg_endo -75.01 163.59 90.36 Favored 'Cis proline' 0 C--N 1.36 1.158 0 C-N-CA 121.031 -2.487 . . . . 0.0 110.965 -0.014 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 5.1 tt -61.67 94.45 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.8 t80 -132.89 133.74 43.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 110.959 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 69.6 p -97.5 144.45 27.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 110.0 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 55.4 tptt -145.59 130.32 18.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.482 1.114 . . . . 0.0 109.271 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.4 m -83.15 125.29 31.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.392 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.668 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 61.3 m -56.47 120.01 32.87 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 108.295 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 167.87 26.1 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.507 1.793 . . . . 0.0 110.996 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -42.42 132.12 3.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.94 -42.76 1.84 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.454 1.096 . . . . 0.0 111.017 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.96 139.1 51.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 0.769 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . 0.501 ' CG ' HD13 ' A' ' 1' ' ' LEU . 99.4 m-20 -145.96 18.63 1.43 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.9 mt -131.11 157.08 44.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.437 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 26.4 m -109.44 136.15 49.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 108.299 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.592 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -117.28 142.48 47.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 111.001 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.472 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 29.3 pttt -140.41 113.71 8.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 109.301 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.515 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 23.1 ttp -101.18 134.73 43.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.433 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 29.3 p90 -148.5 176.42 10.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 110.987 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.518 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -99.34 133.18 44.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 110.965 -179.968 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.618 HG13 ' O ' ' A' ' 27' ' ' VAL . 11.5 p -66.0 66.71 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.518 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -157.69 -42.69 0.07 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.309 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.37 79.8 20.75 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.315 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 59.83 5.34 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.485 1.782 . . . . 0.0 110.981 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 13.3 t-80 -159.17 -46.77 0.06 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.597 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 58.5 t -101.11 111.74 63.93 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.317 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 176.08 10.38 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.518 1.799 . . . . 0.0 111.009 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 48.1 t -116.12 -53.38 4.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.349 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 6.6 mtpm? -130.81 155.49 46.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.618 ' NH2' ' O ' ' A' ' 5' ' ' LYS . 10.8 mtm-85 -157.23 130.47 7.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 110.311 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.453 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -163.47 -166.68 22.71 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.523 1.139 . . . . 0.0 111.017 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 45.3 m -93.01 167.35 11.86 Favored 'General case' 0 C--N 1.324 -0.502 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 6.3 tt -166.75 159.54 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 16.6 t0 -104.19 -55.14 2.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.285 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.4 p -108.35 125.09 65.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 109.274 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 35.3 t -77.0 119.04 75.87 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 108.274 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 179.79 5.73 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.549 1.815 . . . . 0.0 111.01 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -87.55 172.81 9.48 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.428 1.08 . . . . 0.0 109.266 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 6.0 m -110.38 167.56 10.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.994 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 5.8 p -131.09 -177.35 4.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.953 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 65.3 mt -85.1 -6.17 59.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.55 1.157 . . . . 0.0 109.312 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 57.0 tp -108.43 -68.91 0.88 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.117 . . . . 0.0 109.293 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.428 ' CG2' ' CG ' ' A' ' 24' ' ' MET . 3.2 p -94.04 144.19 10.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.433 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 27.0 mmtm -122.35 116.45 24.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.515 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.5 m-85 -106.99 98.19 7.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 111.007 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 53.4 t -101.71 128.65 53.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.302 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.7 m -111.69 165.26 12.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 108.289 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -154.46 143.56 21.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 108.293 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 6.6 p30 -100.34 47.64 0.93 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 109.258 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -136.49 152.64 50.76 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.508 1.13 . . . . 0.0 110.374 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.403 ' O ' ' C ' ' A' ' 58' ' ' LYS . 80.2 m-20 -70.98 148.16 47.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 0.0 109.308 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 57' ' ' ASP . 58.6 pttt 39.99 47.58 1.97 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 109.275 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 19.3 p -99.39 -45.01 5.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 108.298 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.437 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 27.8 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.145 . . . . 0.0 109.312 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 47.2 mtmt -116.36 103.64 10.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.603 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 21.2 m -103.53 150.56 23.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 108.323 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 74.4 mttt -103.68 160.28 14.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 20.7 mmmt -111.23 -167.79 1.22 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.311 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.463 HD12 ' N ' ' A' ' 6' ' ' LEU . 6.5 mp -89.6 173.03 8.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.544 HG23 ' HA ' ' A' ' 8' ' ' PRO . 13.7 p -48.72 136.98 13.04 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.341 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.544 ' HA ' HG23 ' A' ' 7' ' ' VAL . 18.4 Cg_endo -75.04 158.75 98.77 Favored 'Cis proline' 0 C--N 1.36 1.152 0 C-N-CA 121.042 -2.482 . . . . 0.0 111.012 0.048 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.9 tt -59.88 114.44 2.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.33 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 42.5 t80 -146.18 129.86 17.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 110.999 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 68.7 p -90.37 144.72 25.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 110.027 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 7.9 tppt? -151.95 132.89 14.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 99.8 m -86.3 120.05 27.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 110.391 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.603 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 83.5 m -46.33 123.46 6.96 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 108.284 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 176.58 9.71 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.502 1.791 . . . . 0.0 111.02 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -52.47 130.16 30.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.01 -43.5 1.67 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.517 1.136 . . . . 0.0 111.054 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.436 ' O ' ' OD1' ' A' ' 19' ' ' ASN . 4.6 mptt -110.81 138.34 47.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 0.791 . . . . 0.0 109.309 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . 0.436 ' OD1' ' O ' ' A' ' 18' ' ' LYS . 93.4 m-20 -143.58 16.76 1.83 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.458 1.098 . . . . 0.0 109.266 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 25.0 mt -135.58 158.08 45.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.406 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 6.7 m -108.98 134.67 51.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 108.298 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.629 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -112.09 140.18 46.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 111.017 -179.959 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.4 tmmt? -140.7 110.38 6.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.303 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.567 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 23.2 ttp -100.79 140.63 34.79 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.474 1.109 . . . . 0.0 110.945 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.524 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 17.3 p90 -148.26 174.1 12.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.128 . . . . 0.0 111.01 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.413 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -92.07 133.34 35.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 110.977 -179.995 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.401 ' O ' HG12 ' A' ' 27' ' ' VAL . 74.8 t -68.4 76.1 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.322 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -172.3 -39.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.34 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.92 78.84 24.23 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.557 1.161 . . . . 0.0 109.241 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 55.27 3.89 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.502 1.791 . . . . 0.0 111.036 179.96 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 16.9 t-80 -152.29 -46.01 0.1 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.568 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 60.3 t -99.72 115.77 65.34 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.135 . . . . 0.0 109.28 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 -175.92 2.62 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.509 1.794 . . . . 0.0 110.96 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.417 ' O ' HD21 ' A' ' 6' ' ' LEU . 60.5 t -131.35 -64.31 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 109.308 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.562 ' O ' ' HG3' ' A' ' 36' ' ' ARG . 86.8 mttt -114.91 152.77 31.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.105 . . . . 0.0 109.279 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.562 ' HG3' ' O ' ' A' ' 35' ' ' LYS . 0.7 OUTLIER -157.51 130.09 7.4 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 110.26 -179.965 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.464 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -166.8 -163.32 20.36 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.428 1.08 . . . . 0.0 111.029 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 17.6 m -95.12 164.18 12.98 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.281 -1.007 . . . . 0.0 108.281 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.2 tt -163.94 158.46 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.339 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 10.1 p-10 -105.79 -52.44 2.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.128 . . . . 0.0 109.332 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.0 p -108.99 124.95 66.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 109.285 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 19.0 t -68.76 120.38 75.5 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 108.28 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.0 166.49 29.09 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.503 1.791 . . . . 0.0 110.959 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 1.6 ttmm -80.14 172.18 14.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.442 1.089 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 18.6 m -110.12 156.94 19.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 0.0 109.983 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 96.2 p -120.85 -176.53 3.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.976 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.1 mt -85.13 -18.29 34.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.296 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 59.6 tp -95.08 -66.59 0.9 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -95.97 148.98 4.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.428 1.08 . . . . 0.0 109.292 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.524 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 1.6 mtpp -125.28 120.02 30.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.322 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.567 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.0 m-85 -103.94 131.83 50.78 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 111.031 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 41.7 t -131.92 123.99 52.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.463 1.102 . . . . 0.0 109.29 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.3 m -106.48 158.28 17.03 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 108.325 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -153.02 144.21 23.13 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 108.282 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 31.4 p-10 -103.4 48.15 0.86 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.442 1.089 . . . . 0.0 109.278 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -135.1 155.19 51.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 110.416 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 50.1 m-20 -72.05 148.58 45.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 0.0 109.265 -179.945 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 2.0 mptt 41.48 47.21 3.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.13 . . . . 0.0 109.316 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.403 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 13.4 p -100.28 -47.24 5.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 108.283 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.406 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 26.1 p-10 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.314 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 35.4 ttmt -141.66 112.02 6.98 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 109.305 179.947 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.439 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 3.4 m -116.5 160.43 20.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 108.317 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 25.7 mtmm -116.27 175.57 5.49 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 83.3 mttt -122.73 -174.12 2.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.275 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -89.87 172.63 8.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.317 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.526 HG23 ' HA ' ' A' ' 8' ' ' PRO . 14.8 p -44.87 136.65 4.61 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 0.0 109.293 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.526 ' HA ' HG23 ' A' ' 7' ' ' VAL . 18.5 Cg_endo -74.99 161.2 95.32 Favored 'Cis proline' 0 C--N 1.36 1.137 0 C-N-CA 120.967 -2.514 . . . . 0.0 111.011 -0.058 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.4 tt -59.46 116.15 3.76 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 109.265 -179.938 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 58.9 t80 -150.02 132.55 15.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.442 1.089 . . . . 0.0 110.983 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 97.1 p -90.76 149.53 21.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 110.026 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 9.0 tptp -144.93 122.73 11.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.318 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 98.2 m -86.22 143.53 27.91 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 110.403 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.439 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 30.9 m -88.5 113.46 55.54 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 108.294 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.407 ' O ' ' C ' ' A' ' 16' ' ' ALA . 18.5 Cg_endo -74.92 162.86 36.58 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.465 1.771 . . . . 0.0 111.044 179.95 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.407 ' C ' ' O ' ' A' ' 15' ' ' PRO . . . -39.75 132.12 1.73 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.27 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 117.32 -44.74 1.38 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.524 1.14 . . . . 0.0 111.01 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 28.7 mtmt -110.43 135.81 50.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 0.761 . . . . 0.0 109.28 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.5 m-80 -142.69 16.27 1.98 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 109.316 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.8 mt -126.86 159.21 34.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.262 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 84.2 m -113.46 125.95 54.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 108.324 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.607 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -106.18 138.8 41.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 111.037 -179.994 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.447 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 24.6 pttt -140.28 116.89 10.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.532 ' HB2' ' CE1' ' A' ' 51' ' ' TYR . 17.6 ttp -108.25 135.29 49.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 110.97 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 40.2 p90 -144.84 173.07 12.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.973 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.487 ' SD ' HG21 ' A' ' 34' ' ' VAL . 2.0 mpp? -89.9 130.87 36.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.436 1.085 . . . . 0.0 110.998 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.637 HG13 ' O ' ' A' ' 27' ' ' VAL . 11.6 p -67.12 70.43 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.464 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -166.21 -42.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.87 80.1 25.0 Favored Pre-proline 0 C--N 1.326 -0.437 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 58.69 4.94 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.511 1.795 . . . . 0.0 111.004 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 66.7 t60 -154.51 -45.83 0.09 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.568 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 58.7 t -100.48 112.0 63.67 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.304 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . 0.519 ' HG3' ' NH2' ' A' ' 36' ' ' ARG . 18.3 Cg_endo -75.04 -179.75 5.3 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.475 1.776 . . . . 0.0 110.984 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.487 HG21 ' SD ' ' A' ' 26' ' ' MET . 23.0 t -127.67 -56.14 1.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.277 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.462 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 93.0 mttt -121.9 146.07 47.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.328 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.519 ' NH2' ' HG3' ' A' ' 33' ' ' PRO . 13.8 mtt180 -153.66 129.62 10.26 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 110.31 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.479 ' CA ' ' CE2' ' A' ' 22' ' ' TYR . . . -168.97 -171.17 34.45 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.486 1.116 . . . . 0.0 111.014 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 97.5 m -89.92 164.52 14.54 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.346 -0.983 . . . . 0.0 108.346 179.94 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.6 tt -164.49 160.93 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.32 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 9.7 p-10 -108.12 -52.21 2.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 179.933 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 13.8 m -107.78 124.99 64.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.442 1.089 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 34.5 t -79.77 118.42 72.33 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.136 . . . . 0.0 108.317 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 179.76 5.77 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.513 1.796 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 34.8 ttpt -89.11 157.96 18.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.257 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.9 m -96.62 159.75 14.76 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.979 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 18.5 p -119.86 -175.99 3.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 110.029 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.8 mt -85.11 -8.86 58.45 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.8 tt -102.55 -72.45 0.69 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.097 . . . . 0.0 109.318 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 13.1 m -92.14 154.46 3.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 109.321 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 80.0 mttt -127.88 112.03 14.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.532 ' CE1' ' HB2' ' A' ' 24' ' ' MET . 11.4 m-85 -101.52 86.59 2.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 110.997 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 74.2 t -91.47 127.03 44.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.5 m -110.35 142.54 41.87 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 108.303 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -131.46 143.35 50.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 108.298 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 26.5 p-10 -92.64 34.81 1.05 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.463 1.102 . . . . 0.0 109.298 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 3.0 p -123.88 147.57 47.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.122 . . . . 0.0 110.411 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 11.9 m-20 -72.27 154.88 40.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.572 1.17 . . . . 0.0 109.298 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 24.3 pttm 39.92 43.78 1.3 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 13.8 p -99.91 -40.34 7.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 108.273 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 33.4 p-10 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.127 . . . . 0.0 109.26 -179.92 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.3 mp . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.265 -0.642 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.7 ttmp? -130.49 114.94 16.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.157 . . . . 0.0 109.235 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.861 ' SG ' ' SG ' ' A' ' 14' ' ' CYS . 58.3 m -107.99 148.29 29.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 108.317 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 45.8 mttm -100.64 160.0 14.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.11 . . . . 0.0 109.289 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 33.8 mtmt -108.17 -170.75 1.73 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.475 HD21 ' HG2' ' A' ' 33' ' ' PRO . 0.2 OUTLIER -90.32 173.98 7.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.152 . . . . 0.0 109.313 -179.987 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.701 HG23 ' HA ' ' A' ' 8' ' ' PRO . 7.1 p -47.26 139.76 7.42 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.701 ' HA ' HG23 ' A' ' 7' ' ' VAL . 18.0 Cg_endo -74.99 169.41 74.64 Favored 'Cis proline' 0 C--N 1.36 1.164 0 C-N-CA 121.003 -2.499 . . . . 0.0 110.997 -0.023 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.429 ' C ' HD13 ' A' ' 9' ' ' LEU . 2.1 tm? -60.85 111.49 1.67 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 82.7 t80 -148.83 132.74 17.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 0.0 110.987 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 92.6 p -91.53 148.31 22.38 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 110.001 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.5 tttt -146.47 125.42 12.77 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 1.144 . . . . 0.0 109.328 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 86.0 m -80.35 128.24 33.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 110.422 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.861 ' SG ' ' SG ' ' A' ' 3' ' ' CYS . 61.9 m -62.6 114.31 11.67 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.583 1.177 . . . . 0.0 108.289 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 162.3 37.25 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.514 1.797 . . . . 0.0 110.951 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -42.47 131.76 3.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.318 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.89 -42.99 1.78 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.509 1.13 . . . . 0.0 111.009 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -109.15 129.12 55.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 0.783 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 87.3 m-20 -131.92 7.78 4.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.539 1.149 . . . . 0.0 109.328 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.5 mt -128.1 164.24 22.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 39.4 m -112.91 129.3 56.52 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 0.0 108.278 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.5 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.6 OUTLIER -111.62 142.78 43.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.449 1.093 . . . . 0.0 111.033 179.98 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.454 ' CG ' ' O ' ' A' ' 23' ' ' LYS . 24.2 pttt -140.53 111.15 6.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 109.258 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.519 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 8.0 tmm? -99.96 131.7 45.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 111.0 179.945 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.539 ' CZ ' ' HB2' ' A' ' 50' ' ' LYS . 33.7 p90 -143.8 155.29 44.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 110.987 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.615 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -89.7 130.95 35.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.143 . . . . 0.0 110.977 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.639 HG13 ' O ' ' A' ' 27' ' ' VAL . 12.6 p -65.74 73.36 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.471 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -165.23 -41.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 0.0 109.281 179.946 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -119.93 78.11 23.57 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 109.321 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 59.17 5.13 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.463 1.77 . . . . 0.0 110.983 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 42.7 t60 -155.09 -51.16 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.551 1.157 . . . . 0.0 109.541 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.3 t -99.74 121.27 55.01 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.112 . . . . 0.0 109.33 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . 0.475 ' HG2' HD21 ' A' ' 6' ' ' LEU . 18.3 Cg_endo -74.96 162.51 37.1 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.474 1.776 . . . . 0.0 111.026 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.615 HG21 ' SD ' ' A' ' 26' ' ' MET . 93.8 t -98.46 -55.43 6.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 109.268 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.564 ' HG3' HG12 ' A' ' 34' ' ' VAL . 99.4 mttt -142.38 142.14 32.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.271 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.4 ' HB2' HD12 ' A' ' 6' ' ' LEU . 35.7 mtp180 -142.7 129.28 20.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.306 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -164.96 -159.63 11.51 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.502 1.126 . . . . 0.0 111.035 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 95.7 m -98.53 166.72 11.22 Favored 'General case' 0 C--N 1.324 -0.515 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 6.7 tt -160.92 158.13 2.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.509 1.13 . . . . 0.0 109.316 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 44.9 t0 -102.73 -48.11 4.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 0.0 109.259 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 71.3 t -117.97 126.03 74.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.115 . . . . 0.0 109.332 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 35.5 t -78.02 116.91 62.5 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 108.265 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 178.33 7.42 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.525 1.803 . . . . 0.0 111.015 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 20.5 ttpt -83.29 170.17 14.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 20.6 m -109.9 159.33 17.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 109.998 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 93.4 p -123.49 -176.44 3.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.123 . . . . 0.0 110.023 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 65.0 mt -84.82 -15.52 44.56 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 66.0 tp -98.83 -67.54 0.84 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.443 ' CG1' ' CG ' ' A' ' 24' ' ' MET . 16.8 t -93.05 142.04 13.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.539 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 36.7 mmtt -119.7 112.89 19.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 109.295 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.519 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 28.4 m-85 -103.86 99.74 9.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 110.994 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 53.5 t -103.91 131.26 52.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.9 m -115.96 163.26 16.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 108.339 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.5 p -151.75 148.49 27.95 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.479 1.112 . . . . 0.0 108.324 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 5.6 p30 -104.04 49.24 0.82 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.463 1.102 . . . . 0.0 109.291 -179.948 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -140.48 151.31 44.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.435 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.407 ' O ' ' C ' ' A' ' 58' ' ' LYS . 68.8 m-20 -73.04 152.03 41.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 109.281 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 57' ' ' ASP . 58.7 pttt 39.88 46.16 1.65 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 109.262 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 17.0 p -100.4 -46.65 5.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.448 1.092 . . . . 0.0 108.253 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 23.1 p-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.308 179.974 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_