data_1cb9_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 1cb9 _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 . . . . . . . . . . . . . 1.2 mt . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 52.2 pttt -122.22 123.66 42.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.341 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -126.22 179.59 5.19 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.472 1.107 . . . . 0.0 108.312 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 20.6 mtpp -91.66 150.61 21.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.371 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.8 mtpt -90.75 -169.83 2.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.275 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 4.8 mp -49.91 -37.52 31.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.402 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 23.7 t -100.37 129.59 27.67 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.321 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.402 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.6 Cg_endo -74.92 55.34 3.87 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.536 1.808 . . . . 0.0 111.018 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 11.6 mt -144.95 -45.58 0.23 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 109.267 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 39.5 m-85 -99.7 136.73 39.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 111.044 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 p -118.85 149.26 41.85 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.523 1.139 . . . . 0.0 110.023 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 6.8 tptm -140.48 149.9 43.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.329 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.2 m -97.18 123.67 41.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 110.386 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 6.6 m -55.29 119.09 21.18 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.562 1.164 . . . . 0.0 108.326 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 171.77 17.68 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.521 1.8 . . . . 0.0 111.004 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -44.95 131.49 7.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.89 -43.72 1.63 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.466 1.104 . . . . 0.0 110.984 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.4 mttt -111.87 126.38 55.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 0.782 . . . . 0.0 109.31 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 88.6 m-20 -132.84 16.56 4.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 77.8 mt -127.25 162.43 26.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.259 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 67.7 m -117.3 128.35 54.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 108.26 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.61 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -109.85 145.67 36.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.517 1.136 . . . . 0.0 110.966 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.8 ptmt -139.8 131.94 28.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.33 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 4.0 ttt -109.79 128.77 55.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 110.983 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.479 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 29.9 p90 -150.22 171.6 16.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.992 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.446 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.9 mpp? -89.41 133.19 34.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.502 1.126 . . . . 0.0 110.984 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 12.1 p -66.85 72.02 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.559 1.162 . . . . 0.0 109.312 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -169.38 -42.14 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.327 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -127.12 99.05 28.95 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.141 . . . . 0.0 109.321 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -19.8 17.49 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.479 1.778 . . . . 0.0 111.029 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 31.5 t-80 -92.53 13.88 18.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 109.61 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 98.9 t -131.93 91.61 32.37 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.49 1.118 . . . . 0.0 109.299 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 169.94 21.52 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.469 1.773 . . . . 0.0 111.013 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 40.4 t -130.21 -58.52 1.02 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 109.269 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.2 mttm -126.91 160.77 30.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.287 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 3.3 mtt85 -154.28 128.38 8.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.105 . . . . 0.0 110.329 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.547 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.17 -174.33 31.93 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.507 1.13 . . . . 0.0 111.022 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 58.7 m -99.83 163.58 12.4 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.6 tt -161.91 164.47 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -105.94 -59.71 1.74 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 4.9 p -103.47 125.96 57.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 13.6 t -68.65 119.77 71.13 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 108.255 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -179.28 4.81 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.467 1.772 . . . . 0.0 110.993 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 21.9 tptt -89.68 158.18 17.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.127 . . . . 0.0 109.266 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.1 m -102.37 160.35 14.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.037 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 6.5 p -116.62 -176.16 2.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.122 . . . . 0.0 110.005 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -85.18 -14.8 45.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.299 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.8 tt -97.66 -69.97 0.74 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 109.354 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 11.5 m -94.65 164.29 2.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.298 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.479 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 1.0 OUTLIER -142.47 129.96 21.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 109.284 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.8 m-85 -111.48 98.44 7.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.11 . . . . 0.0 110.976 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 3.5 t -90.17 131.68 36.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.454 1.096 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.2 m -114.21 149.81 35.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 0.0 108.292 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -148.26 150.28 33.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 108.276 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 13.3 p-10 -107.62 51.19 0.75 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 2.0 p -134.71 155.09 51.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.462 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 14.2 m-20 -71.35 138.53 49.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 42.8 mtpt 46.08 52.75 9.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.296 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.436 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 0.8 OUTLIER -89.24 -46.57 8.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.536 1.148 . . . . 0.0 108.284 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.436 ' N ' ' SG ' ' A' ' 59' ' ' CYS . 35.9 p-10 . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.117 . . . . 0.0 109.323 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 54.7 mt . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 21.8 ptmt -133.85 149.29 51.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.3 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.415 ' HB3' ' OD1' ' A' ' 60' ' ' ASN . 1.8 m -139.89 -179.65 6.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 108.326 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 97.4 mttt -93.97 156.57 16.54 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.4 mtpm? -92.61 -168.46 1.97 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.143 . . . . 0.0 109.293 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 7.0 mp -49.86 -45.76 50.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.41 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 43.5 t -99.68 135.73 20.48 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.314 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.41 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.07 55.21 3.91 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.489 1.784 . . . . 0.0 110.939 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 7.7 mt -138.88 -46.56 0.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.277 179.95 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 61.7 m-85 -99.92 134.9 42.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.951 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -119.81 150.14 40.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.976 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 5.2 tptp -136.43 162.23 33.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 109.294 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.1 m -113.37 125.28 54.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 110.415 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.6 m -65.78 115.82 26.31 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.088 . . . . 0.0 108.304 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -178.92 4.49 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.506 1.792 . . . . 0.0 111.031 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -52.32 134.06 34.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 109.293 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.05 -41.43 2.23 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.481 1.113 . . . . 0.0 111.049 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 48.1 mttp -112.46 121.41 44.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 0.759 . . . . 0.0 109.28 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 85.4 m-20 -130.37 18.81 5.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.14 . . . . 0.0 109.324 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 82.3 mt -129.11 164.32 23.56 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 -179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 85.3 m -120.48 125.73 48.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 108.264 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.62 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -104.3 145.84 29.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 111.023 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 10.7 pttt -139.6 132.49 29.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.275 -179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.608 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 1.6 tmm? -111.21 124.85 53.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 111.036 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.544 ' CZ ' ' HB3' ' A' ' 33' ' ' PRO . 11.0 m-85 -124.0 148.11 47.25 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.497 1.123 . . . . 0.0 111.045 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.455 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -94.98 133.96 38.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 110.98 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.428 ' O ' ' CG1' ' A' ' 27' ' ' VAL . 9.3 p -66.19 73.43 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 109.279 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.44 -42.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 0.0 109.288 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -124.74 74.73 64.41 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 57.41 4.59 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.502 1.79 . . . . 0.0 110.992 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 15.1 t-80 -152.09 -47.67 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 109.607 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 38.9 t -101.24 134.96 20.01 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.113 . . . . 0.0 109.291 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . 0.544 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 18.5 Cg_endo -74.98 157.36 42.92 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.503 1.791 . . . . 0.0 111.017 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.452 HG23 ' SD ' ' A' ' 26' ' ' MET . 72.8 t -106.16 -56.25 5.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.294 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.428 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 10.9 mttm -127.97 157.6 40.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.138 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.428 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 6.9 mtm180 -153.88 130.35 10.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 110.292 179.942 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.57 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.07 -173.57 30.91 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.488 1.117 . . . . 0.0 111.036 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 67.8 m -99.84 162.67 12.85 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.7 tt -162.74 164.74 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 4.8 p-10 -108.57 -55.81 2.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.117 . . . . 0.0 109.341 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 40.3 t -106.13 125.84 61.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.271 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 8.4 t -69.27 120.97 80.29 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 108.334 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -179.89 5.43 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.498 1.788 . . . . 0.0 110.991 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 26.0 tptt -87.98 149.94 23.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 7.6 m -91.76 157.66 16.79 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 110.038 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 59.7 p -119.4 -179.02 3.73 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.986 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.0 mt -84.92 -19.64 31.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 109.336 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.9 tt -90.69 -65.13 1.04 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 16.7 m -102.87 146.24 11.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.089 . . . . 0.0 109.291 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 52.6 mtpt -119.54 116.53 26.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 109.309 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.608 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 10.6 m-85 -100.86 107.75 19.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.552 1.158 . . . . 0.0 110.996 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 91.3 t -105.28 134.86 45.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 0.0 109.36 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 17.0 m -113.91 149.35 35.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 108.297 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -144.18 146.0 32.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 108.31 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 5.4 p30 -104.99 49.96 0.8 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 109.261 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -135.0 146.96 49.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 0.0 110.424 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 19.2 m-20 -63.8 140.64 58.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.107 . . . . 0.0 109.285 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 52.7 mtmt 40.95 57.14 2.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 109.316 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 20.3 p -100.05 -43.56 6.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 108.296 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.415 ' OD1' ' HB3' ' A' ' 3' ' ' CYS . 52.7 p-10 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.266 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 17.2 mt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 55.6 pttt -132.62 129.5 38.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.8 m -133.57 173.77 11.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 108.291 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 33.1 mtmm -90.6 153.46 20.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 0.0 109.277 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 27.8 mtmt -89.82 -162.23 0.86 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.277 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -52.05 -44.68 64.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 51.0 t -100.01 135.3 20.44 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.285 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 56.96 4.45 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.545 1.813 . . . . 0.0 110.963 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.9 mt -141.99 -46.45 0.35 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 47.4 m-85 -99.46 135.64 40.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.561 1.163 . . . . 0.0 111.034 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 p -123.25 150.01 44.02 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.526 1.141 . . . . 0.0 110.032 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.3 tptt -139.29 155.25 47.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 98.2 m -96.88 126.04 41.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 110.424 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.7 m -63.44 129.36 93.55 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.156 . . . . 0.0 108.288 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 168.68 24.28 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.553 1.817 . . . . 0.0 111.003 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -44.91 130.87 7.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.67 -43.15 1.73 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.513 1.133 . . . . 0.0 111.04 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 85.5 mttt -108.38 133.63 52.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 0.78 . . . . 0.0 109.275 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 2.9 m120 -144.0 20.37 1.78 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.13 . . . . 0.0 109.261 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 63.6 mt -131.29 159.94 36.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 3.7 m -113.96 118.54 34.43 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 108.251 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.594 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -98.91 143.57 29.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 110.964 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 22.0 ttmt -132.8 136.29 46.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 3.9 ttt -114.5 123.96 50.69 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.56 1.162 . . . . 0.0 110.983 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.559 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 17.3 p90 -138.91 160.25 40.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 110.982 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.443 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.17 131.84 35.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 110.986 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 29.5 m -66.13 74.42 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 109.283 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.58 -42.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.456 1.098 . . . . 0.0 109.326 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.7 77.79 38.35 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.279 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 57.9 4.73 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.516 1.798 . . . . 0.0 111.001 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 70.8 t60 -151.31 -46.18 0.11 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.616 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 46.3 t -100.14 123.18 47.81 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 109.29 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 179.14 6.39 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.565 1.824 . . . . 0.0 110.99 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 38.8 t -127.77 -55.58 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.325 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.438 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 16.0 mttt -129.68 162.28 28.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.305 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.438 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 5.1 mtm180 -155.89 124.27 5.86 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 110.29 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.519 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -154.03 -168.15 17.18 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.554 1.158 . . . . 0.0 110.975 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 54.8 m -103.86 162.67 12.92 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.329 -0.989 . . . . 0.0 108.329 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.1 tt -162.29 164.4 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 10.1 p-10 -109.49 -53.71 2.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.265 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 38.8 t -108.45 125.3 65.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.284 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 8.8 t -70.29 119.26 70.99 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 108.317 179.931 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 178.59 7.05 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.479 1.779 . . . . 0.0 111.018 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 1.9 tttp -89.07 157.5 18.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 0.0 109.303 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.1 m -95.46 164.19 12.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.011 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.2 p -125.09 -177.48 3.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.976 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -85.04 -16.36 40.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.103 . . . . 0.0 109.344 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 43.2 tp -94.31 -67.28 0.86 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 109.334 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 7.9 m -104.04 159.72 4.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.285 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.559 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 62.5 mttt -134.25 133.34 40.71 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.549 1.156 . . . . 0.0 109.319 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 11.1 m-85 -115.53 118.06 32.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.982 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 12.2 t -113.58 128.47 70.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 109.295 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.1 m -112.05 141.26 45.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 108.287 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -136.05 143.99 44.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 108.281 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 6.8 p30 -98.55 46.22 1.0 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 109.295 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -130.95 148.47 52.71 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 110.415 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 45.2 m-20 -67.34 139.93 57.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 0.0 109.281 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 64.7 mttm 43.61 54.07 5.61 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.562 1.164 . . . . 0.0 109.32 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 18.9 p -100.52 -41.54 6.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 108.305 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 40.6 p-10 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 179.97 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.1 mm? . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 21.6 ptmt -124.63 140.5 52.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.286 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.0 m -137.16 168.76 18.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 108.247 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 16.5 mmtp -91.49 157.27 17.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 109.307 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 29.2 mtmt -89.67 -166.64 1.64 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.5 mp -51.16 -40.9 59.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.48 1.113 . . . . 0.0 109.28 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.413 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 62.6 t -99.99 132.77 22.28 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 109.278 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.413 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.3 Cg_endo -75.01 60.0 5.34 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.512 1.796 . . . . 0.0 110.99 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.9 mt -144.42 -46.56 0.25 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 109.314 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 36.6 m-85 -99.52 135.68 40.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 111.066 179.955 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.4 p -125.97 147.85 49.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 110.019 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 37.0 mtpt -140.5 145.91 37.48 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 109.32 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.1 m -88.3 124.91 34.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.425 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 5.0 m -59.07 132.31 87.26 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 108.312 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 175.16 11.61 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.511 1.795 . . . . 0.0 111.0 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -52.08 131.54 32.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.326 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 113.78 -41.68 2.14 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.494 1.121 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 80.9 mttt -109.03 134.2 51.98 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 0.763 . . . . 0.0 109.32 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 88.7 m-20 -145.5 25.6 1.34 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 30.7 mt -134.2 159.99 39.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.577 1.173 . . . . 0.0 109.31 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 6.2 m -114.56 119.56 37.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.557 1.161 . . . . 0.0 108.32 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.606 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -102.38 148.03 25.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 111.01 179.958 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 10.6 ptpt -139.05 134.39 32.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.29 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 3.4 ttp -111.63 125.5 54.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 111.009 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.67 ' CZ ' ' HB2' ' A' ' 50' ' ' LYS . 7.7 p90 -134.75 156.03 49.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 111.001 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.485 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.1 mpp? -89.76 135.48 33.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.124 . . . . 0.0 111.008 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.446 ' O ' ' CG1' ' A' ' 27' ' ' VAL . 8.2 p -65.66 72.24 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.485 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -164.61 -42.31 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 109.291 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.98 77.18 40.68 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.299 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 54.69 3.73 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.486 1.782 . . . . 0.0 111.012 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 53.2 t60 -148.65 -50.29 0.16 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.582 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 46.4 t -100.03 127.17 34.21 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 178.6 7.05 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.509 1.794 . . . . 0.0 111.02 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 23.4 t -124.98 -55.08 2.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.292 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.7 mttm -125.51 158.74 33.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.153 . . . . 0.0 109.306 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 12.3 mtm180 -151.03 124.0 8.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.096 . . . . 0.0 110.308 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.573 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -152.39 -170.16 18.58 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.517 1.135 . . . . 0.0 110.999 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 34.7 m -104.05 163.59 12.28 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.334 -0.987 . . . . 0.0 108.334 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.3 tt -162.51 163.28 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.132 . . . . 0.0 109.301 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.2 p-10 -111.25 -48.39 3.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.446 1.091 . . . . 0.0 109.291 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.2 p -109.96 124.74 66.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 109.322 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 26.1 t -72.81 116.06 46.27 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.451 1.095 . . . . 0.0 108.309 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -179.42 4.97 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.493 1.786 . . . . 0.0 110.983 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.2 tttm -88.85 169.97 11.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.308 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.0 m -109.99 161.63 15.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.013 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 75.5 p -123.63 -177.0 3.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.99 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 65.0 mt -85.09 -18.16 35.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.286 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 22.9 tp -90.89 -67.71 0.83 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.285 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 27.6 m -106.84 159.4 6.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.306 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.67 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 0.2 OUTLIER -136.79 131.34 33.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.127 . . . . 0.0 109.343 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.7 m-85 -111.58 107.46 16.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.552 1.157 . . . . 0.0 111.013 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.2 t -97.54 130.06 46.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.27 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 2.8 m -112.68 147.39 36.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 108.315 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.3 p -140.87 145.6 36.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 108.299 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.3 p-10 -103.92 49.27 0.82 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.318 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -137.23 147.19 45.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.15 . . . . 0.0 110.401 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 58' ' ' LYS . 33.2 m-20 -65.63 143.63 57.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 57' ' ' ASP . 57.7 pttt 39.63 54.78 2.45 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.467 1.105 . . . . 0.0 109.279 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 31.3 p -99.54 -42.75 6.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 108.301 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 39.0 p-10 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.294 -179.981 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 42.3 mt . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 47.1 mtpt -124.76 128.28 48.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.312 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.6 m -137.28 164.48 28.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 108.333 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 32.0 mmtt -91.04 157.78 17.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 109.323 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 25.8 mtpt -89.77 -167.57 1.89 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.328 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.6 mp -52.01 -38.88 58.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.312 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 42.2 t -99.86 131.76 24.0 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 109.229 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 56.76 4.38 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.495 1.787 . . . . 0.0 110.978 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.9 mt -141.73 -46.2 0.36 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 19.1 m-85 -99.66 144.3 28.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 111.023 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 p -138.22 150.25 46.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 110.027 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.1 tptm -142.27 165.11 28.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.252 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 55.8 m -97.85 124.35 42.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 110.39 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 14.3 m -57.13 132.89 80.6 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 108.308 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 160.79 39.8 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.459 1.768 . . . . 0.0 110.977 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -41.12 130.69 2.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.09 -43.81 1.59 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.438 1.086 . . . . 0.0 111.028 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.51 132.43 48.56 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 0.749 . . . . 0.0 109.299 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 2.7 m-20 -141.04 20.46 2.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 109.291 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 39.9 mt -135.51 157.6 46.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.339 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.409 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 3.5 m -113.58 112.95 24.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.491 1.119 . . . . 0.0 108.309 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.511 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.6 OUTLIER -95.55 148.77 22.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.557 1.16 . . . . 0.0 111.038 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.2 ptpt -139.2 131.53 28.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.273 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 3.8 ttt -106.03 122.28 45.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 110.979 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.498 ' CE1' ' HB2' ' A' ' 50' ' ' LYS . 5.8 p90 -134.58 159.21 41.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 110.994 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.481 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -89.61 134.14 34.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 111.016 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 78.4 t -65.62 72.52 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.334 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.481 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -165.14 -42.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.338 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.77 77.55 38.88 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.94 55.74 4.0 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.512 1.796 . . . . 0.0 111.011 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 13.4 t-80 -149.98 -49.06 0.13 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.646 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 54.6 t -99.99 120.55 56.65 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.142 . . . . 0.0 109.292 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 175.74 10.82 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.479 1.778 . . . . 0.0 111.01 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 21.5 t -120.85 -59.97 2.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.112 . . . . 0.0 109.316 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.7 mttm -119.88 156.54 30.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.278 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.514 HH11 ' CG ' ' A' ' 36' ' ' ARG . 0.0 OUTLIER -147.08 122.34 10.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.115 . . . . 0.0 110.338 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.478 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -151.73 -173.59 21.63 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.489 1.118 . . . . 0.0 111.026 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 62.7 m -100.87 165.73 11.2 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 108.265 -1.013 . . . . 0.0 108.265 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 2.1 tt -164.2 164.9 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.336 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -108.97 -58.79 1.97 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 0.0 109.325 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.2 p -105.46 124.61 60.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 109.287 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 11.3 t -63.39 117.77 37.33 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 108.281 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 168.61 24.46 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.498 1.789 . . . . 0.0 111.023 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 28.8 ttpt -76.38 164.59 25.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 109.303 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.5 m -109.97 159.75 17.0 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 110.008 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 3.6 p -118.0 -178.03 3.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 110.025 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.4 mt -85.07 -16.6 40.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 58.5 tp -95.36 -67.15 0.87 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 5.5 p -101.14 154.43 4.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.451 1.094 . . . . 0.0 109.287 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.498 ' HB2' ' CE1' ' A' ' 25' ' ' PHE . 5.9 mtpm? -134.46 131.17 37.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 95.2 m-85 -112.06 106.15 14.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 110.983 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 94.3 t -96.31 128.66 47.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.2 m -110.52 143.61 40.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 108.282 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.3 p -139.93 144.6 37.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 108.274 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.1 p-10 -102.34 48.34 0.87 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.526 1.141 . . . . 0.0 109.309 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.27 152.64 51.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.362 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.407 ' O ' ' C ' ' A' ' 58' ' ' LYS . 22.6 m-20 -69.15 143.63 54.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 57' ' ' ASP . 0.0 OUTLIER 39.85 51.95 2.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 19.2 p -100.37 -41.71 6.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 108.304 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.409 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 29.9 p-10 . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.108 . . . . 0.0 109.31 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 15.0 mt . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.2 ptpp? -130.86 146.55 52.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 0.0 109.328 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -140.07 178.75 7.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.13 . . . . 0.0 108.277 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 94.4 mttt -93.34 154.78 17.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.101 . . . . 0.0 109.238 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 17.9 mtmt -94.67 -171.52 2.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.335 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 7.0 mp -49.86 -41.56 45.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 41.4 t -99.8 132.8 22.37 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 56.31 4.25 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.48 1.779 . . . . 0.0 110.993 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.8 mt -143.5 -46.12 0.28 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.098 . . . . 0.0 109.327 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 58.7 m-85 -101.16 135.25 42.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 111.0 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.5 p -115.44 148.1 39.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 110.013 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -131.97 143.36 50.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.328 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 98.2 m -95.55 126.28 40.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 110.43 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 64.2 m -60.12 113.76 8.16 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 108.271 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -179.89 5.44 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.528 1.804 . . . . 0.0 110.994 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -54.2 136.18 43.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.275 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 108.52 -38.71 3.2 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.49 1.119 . . . . 0.0 111.007 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 46.9 mttm -111.88 127.5 55.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 0.774 . . . . 0.0 109.247 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 26.9 m-80 -133.0 17.73 4.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.102 . . . . 0.0 109.308 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 62.8 mt -132.21 166.17 22.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.13 . . . . 0.0 109.26 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.1 m -121.56 128.92 52.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 108.262 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.62 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -107.47 143.46 35.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.988 179.964 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 18.5 ttpp -135.89 127.45 28.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 3.6 ttt -105.58 127.18 52.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 111.0 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.609 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 19.9 p90 -143.39 170.49 15.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 110.966 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.428 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.2 OUTLIER -92.97 136.92 32.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.522 1.139 . . . . 0.0 110.989 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 72.4 t -66.81 73.09 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.428 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.84 -42.11 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -133.15 100.06 14.44 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.294 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -20.01 17.29 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.541 1.811 . . . . 0.0 110.99 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 78.2 t60 -91.83 20.43 5.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.586 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 73.0 t -134.12 94.63 17.84 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.304 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 147.78 34.55 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.517 1.798 . . . . 0.0 111.024 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 38.8 t -112.2 -55.45 4.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.13 . . . . 0.0 109.326 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.44 ' O ' ' HG3' ' A' ' 36' ' ' ARG . 3.1 mttm -129.35 155.4 45.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 0.0 109.328 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.44 ' HG3' ' O ' ' A' ' 35' ' ' LYS . 0.0 OUTLIER -147.86 124.07 10.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.274 -179.966 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.567 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -155.26 -173.72 24.32 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.481 1.113 . . . . 0.0 110.997 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 55.1 m -101.18 164.06 11.97 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.289 -1.004 . . . . 0.0 108.289 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.7 tt -162.46 162.14 1.08 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.311 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 14.7 t0 -107.62 -51.64 2.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 1.089 . . . . 0.0 109.331 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.0 m -109.55 127.62 66.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.297 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 7.4 t -70.55 118.21 62.49 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 108.309 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 179.32 6.21 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.536 1.809 . . . . 0.0 111.008 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.5 ttpm? -85.95 165.23 16.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.34 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.5 m -110.44 161.09 16.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.978 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 96.4 p -120.26 -176.71 3.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 110.038 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.6 mt -85.36 -22.44 28.44 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.147 . . . . 0.0 109.299 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.7 tt -89.86 -64.99 1.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 99.6 t -101.2 158.13 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.318 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.609 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 3.2 tptm -136.99 134.84 37.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 86.1 m-85 -118.46 108.39 14.96 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.145 . . . . 0.0 110.98 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 10.6 t -102.04 135.49 38.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.097 . . . . 0.0 109.335 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 19.3 m -112.07 152.13 28.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 108.31 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -150.5 145.7 26.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 108.298 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 36.1 p-10 -105.26 49.91 0.8 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.84 148.72 51.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.551 1.157 . . . . 0.0 110.392 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 16.4 m-20 -65.31 141.1 58.71 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 98.3 mttt 42.01 55.3 3.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 15.8 p -100.67 -42.74 6.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 108.285 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.9 p-10 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 179.99 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.271 -0.641 . . . . 0.0 109.271 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 23.8 ttpp -120.23 129.3 54.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.313 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.9 m -134.29 177.82 7.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 108.321 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 51.7 mmtt -93.88 154.87 17.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.8 mtmp? -89.88 -164.05 1.1 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.123 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.1 mt -54.66 -41.12 69.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 60.1 t -100.1 132.91 21.99 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 0.0 109.293 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 59.07 5.09 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.51 1.795 . . . . 0.0 111.001 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.5 mt -145.26 -46.61 0.22 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.096 . . . . 0.0 109.262 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 33.3 m-85 -99.94 137.15 38.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 0.0 111.014 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 p -120.58 150.35 41.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.956 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 16.5 mmtm -141.98 154.96 45.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.306 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 21.8 m -100.86 126.26 47.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.36 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 13.7 m -59.72 121.36 57.12 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 0.0 108.337 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 175.73 10.86 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.519 1.799 . . . . 0.0 111.013 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -48.94 131.16 18.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 109.333 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.64 -43.71 1.64 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.536 1.147 . . . . 0.0 111.027 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 1.8 mptp? -106.57 124.18 49.22 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.495 0.762 . . . . 0.0 109.267 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 15.7 m120 -131.34 12.34 5.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 56.9 mt -128.71 163.25 25.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 83.7 m -118.18 133.79 55.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.592 1.183 . . . . 0.0 108.302 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.63 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -111.6 144.86 40.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.993 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.1 125.86 20.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.507 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 4.1 ttp -105.87 132.76 51.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.115 . . . . 0.0 111.023 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.514 ' CE2' ' O ' ' A' ' 26' ' ' MET . 0.0 OUTLIER -142.49 159.36 42.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 0.0 111.0 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.514 ' O ' ' CE2' ' A' ' 25' ' ' PHE . 0.2 OUTLIER -90.17 131.31 36.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 81.0 t -65.57 74.15 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.468 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.25 -42.32 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.123 . . . . 0.0 109.317 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -122.14 77.17 42.16 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 109.367 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 56.35 4.19 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.5 1.789 . . . . 0.0 111.028 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 67.9 t60 -149.2 -46.98 0.14 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.455 1.097 . . . . 0.0 109.594 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 48.5 t -99.98 126.02 38.11 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 175.06 11.74 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.531 1.806 . . . . 0.0 111.044 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 28.9 t -124.16 -59.15 2.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.261 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 10.6 mttt -125.28 156.51 38.48 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -151.41 127.24 10.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.275 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.543 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -157.71 -169.18 21.11 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.423 1.077 . . . . 0.0 110.998 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 65.1 m -103.65 166.07 10.65 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.0 tt -163.81 165.52 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.568 1.167 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 4.2 p-10 -109.2 -54.97 2.47 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 109.261 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.4 p -108.03 127.25 64.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.314 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 13.1 t -70.75 115.08 32.09 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 108.285 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -178.52 4.21 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.478 1.778 . . . . 0.0 110.989 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 18.7 ttpp -88.32 168.47 12.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.3 m -106.96 165.36 11.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 110.039 179.949 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.8 p -121.93 -179.19 4.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.969 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.8 mt -85.1 -20.08 30.89 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.339 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 36.2 tp -90.05 -64.59 1.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.304 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 19.8 m -108.32 167.84 3.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 70.8 tttt -141.35 134.56 29.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.507 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 73.1 m-85 -115.67 94.31 4.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.125 . . . . 0.0 111.019 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 59.6 t -89.61 135.57 25.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.298 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 8.7 m -110.64 155.43 22.4 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.109 . . . . 0.0 108.312 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -152.44 142.99 22.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 108.301 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.1 p-10 -102.76 48.12 0.87 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.2 p -130.08 148.06 51.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 23.0 m-20 -64.48 142.0 58.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.563 1.165 . . . . 0.0 109.351 179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 22.4 pttp 40.46 57.2 2.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.308 -179.94 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.412 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 8.3 p -97.64 -46.81 5.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 108.3 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.412 ' N ' ' SG ' ' A' ' 59' ' ' CYS . 29.1 p-10 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 49.9 mt . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 64.4 pttt -139.37 148.68 43.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.275 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.7 m -139.91 170.67 15.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 108.301 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 2.6 mmmm -94.49 157.89 15.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.5 mtmt -89.54 -163.76 1.05 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 6.5 mp -58.55 -36.14 73.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.328 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 44.7 t -99.98 130.2 26.79 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.434 1.084 . . . . 0.0 109.311 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 58.1 4.75 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.475 1.776 . . . . 0.0 110.978 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 10.3 mt -145.71 -45.47 0.21 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 26.9 m-85 -99.23 136.48 39.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.104 . . . . 0.0 111.009 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -118.66 150.47 39.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.137 . . . . 0.0 109.964 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.1 tmtp? -136.69 128.85 29.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.304 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 95.9 m -81.37 129.53 34.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.39 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.8 m -71.08 114.07 24.34 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 108.273 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 178.91 6.64 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.564 1.823 . . . . 0.0 111.037 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -47.77 130.92 14.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.34 -43.11 1.75 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.455 1.097 . . . . 0.0 111.024 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 45.6 mttm -115.71 134.24 55.23 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 0.768 . . . . 0.0 109.321 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 87.6 m-20 -142.69 16.46 1.98 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 67.1 mt -125.58 163.11 23.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.244 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.403 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 58.4 m -116.31 117.25 29.47 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.466 1.104 . . . . 0.0 108.342 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.638 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -97.92 140.77 31.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 110.976 -179.95 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.5 ttmt -135.54 132.66 37.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.287 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 1.7 tmt? -114.07 128.07 56.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 111.024 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.558 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 19.9 p90 -144.6 158.2 43.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 110.956 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.444 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.0 mpp? -89.68 129.41 36.11 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 110.983 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 84.4 t -65.91 74.7 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.435 1.084 . . . . 0.0 109.274 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.72 -42.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.344 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.17 78.16 33.62 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 58.57 4.95 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.458 1.767 . . . . 0.0 111.008 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 17.1 t-80 -152.19 -46.19 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 0.0 109.58 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 52.7 t -99.9 121.03 55.54 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 174.61 12.5 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.452 1.764 . . . . 0.0 110.933 -179.932 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 42.3 t -121.55 -54.64 3.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.562 1.164 . . . . 0.0 109.303 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.428 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 10.5 mttp -132.48 160.45 36.43 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 0.0 109.314 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.428 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 16.8 mtm180 -158.24 123.04 4.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 110.324 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.535 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -159.35 -168.37 21.28 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.462 1.101 . . . . 0.0 111.002 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 66.7 m -101.12 160.69 14.18 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.299 -1.0 . . . . 0.0 108.299 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.9 tt -157.79 162.96 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 9.5 p-10 -105.66 -48.63 3.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 109.342 179.942 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 7.3 p -114.75 134.48 57.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 6.6 t -77.8 121.41 84.13 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 108.305 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -179.66 5.19 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.439 1.757 . . . . 0.0 111.032 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 21.0 tptt -90.07 158.61 17.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.313 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.5 m -101.1 163.96 12.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.987 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.4 p -129.01 -176.24 3.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.976 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.4 mt -85.16 -15.91 42.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.262 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 38.0 tp -94.23 -68.66 0.79 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 0.0 109.269 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 12.1 t -101.16 152.33 5.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.558 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 7.7 mtpp -127.81 132.29 49.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.16 . . . . 0.0 109.303 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 54.1 m-85 -113.97 120.41 40.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 111.004 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 15.3 t -116.49 130.01 72.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 13.6 m -113.51 139.98 48.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 108.3 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -135.88 142.52 44.74 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 108.275 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.7 p-10 -99.8 46.72 0.96 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.34 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -130.6 149.02 52.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.387 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 42.8 m-20 -67.78 138.98 56.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 1.6 mtpm? 41.3 57.27 2.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.343 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.403 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 31.6 p -100.31 -42.95 6.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 108.292 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 41.4 p-10 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.968 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 40.0 mt . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 63.6 tttt -130.8 140.25 50.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.46 1.1 . . . . 0.0 109.276 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.0 m -138.71 166.12 25.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.148 . . . . 0.0 108.285 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 10.2 mmmt -91.23 157.44 17.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.135 . . . . 0.0 109.263 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 21.8 mtpt -90.05 -164.63 1.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 2.0 mp -54.59 -40.87 69.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 109.268 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 40.3 t -99.63 133.82 21.55 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 55.37 3.92 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.485 1.782 . . . . 0.0 110.993 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.0 mt -141.24 -46.17 0.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.305 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.6 m-85 -99.63 135.05 41.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 111.002 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.3 p -130.2 150.3 51.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.447 1.092 . . . . 0.0 110.004 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.1 tmtt? -143.31 149.45 37.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 109.333 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 38.2 m -89.0 131.92 34.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 110.396 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 8.3 m -63.43 132.74 95.25 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 108.333 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -178.61 4.29 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.485 1.781 . . . . 0.0 111.018 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -58.93 131.09 49.97 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.297 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.19 -41.05 2.33 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.513 1.133 . . . . 0.0 111.002 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 77.9 mttt -108.87 129.84 55.41 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.489 0.758 . . . . 0.0 109.304 179.942 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 98.4 m-20 -142.17 25.74 1.89 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.299 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 61.4 mt -132.02 159.92 37.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.941 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 5.3 m -114.73 113.76 24.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 108.287 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.592 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -95.66 147.14 23.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.123 . . . . 0.0 111.023 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.2 tmmt? -139.94 133.8 30.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.458 ' HG2' ' CG2' ' A' ' 49' ' ' VAL . 1.7 tmt? -112.32 126.41 55.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.128 . . . . 0.0 110.989 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 28.1 p90 -142.67 172.36 12.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 110.979 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.443 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.7 mpp? -96.42 132.48 41.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.557 1.161 . . . . 0.0 110.996 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 13.1 p -66.52 72.57 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 0.0 109.251 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -166.96 -42.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.271 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.77 77.35 38.71 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.428 1.08 . . . . 0.0 109.307 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 57.78 4.69 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.551 1.816 . . . . 0.0 110.976 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 68.7 t60 -150.33 -46.1 0.13 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.586 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 63.1 t -99.75 116.71 64.57 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.283 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . 0.46 ' HG3' ' NH2' ' A' ' 36' ' ' ARG . 18.3 Cg_endo -74.97 175.3 11.42 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.53 1.805 . . . . 0.0 111.003 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 23.1 t -122.83 -53.58 2.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 109.271 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.404 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 22.0 mttt -128.66 157.46 41.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.546 1.154 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.46 ' NH2' ' HG3' ' A' ' 33' ' ' PRO . 43.7 mtt180 -150.78 124.13 8.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.322 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.559 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -154.97 -171.65 21.89 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.482 1.114 . . . . 0.0 110.984 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 34.6 m -101.44 162.07 13.17 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.0 tt -162.98 163.16 0.88 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.454 1.096 . . . . 0.0 109.266 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 5.7 p-10 -109.04 -55.34 2.42 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.462 1.101 . . . . 0.0 109.273 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.5 p -105.42 124.62 60.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 8.3 t -72.15 119.0 72.16 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.107 . . . . 0.0 108.281 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 177.17 8.95 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.531 1.806 . . . . 0.0 111.032 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 56.8 tttt -81.58 166.5 20.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.9 m -110.12 155.49 21.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.007 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 52.4 p -114.93 -177.33 3.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 109.997 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.0 mt -85.03 -20.7 30.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.276 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 58.6 tp -91.7 -66.24 0.94 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.115 . . . . 0.0 109.296 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.458 ' CG2' ' HG2' ' A' ' 24' ' ' MET . 3.4 p -100.7 155.29 4.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 46.0 mtpt -133.01 133.11 42.68 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 85.7 m-85 -114.91 109.42 18.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 111.008 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 12.7 t -105.73 131.46 55.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.145 . . . . 0.0 109.314 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 8.9 m -113.87 147.29 38.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 108.31 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.5 p -139.31 143.49 37.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.137 . . . . 0.0 108.335 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.0 p-10 -102.02 46.27 0.94 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.301 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.18 149.79 52.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 110.393 -179.952 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.408 ' O ' ' C ' ' A' ' 58' ' ' LYS . 21.3 m-20 -67.33 142.68 56.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 57' ' ' ASP . 6.3 ptmm? 39.41 54.21 2.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.338 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 30.6 p -100.36 -41.78 6.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 108.336 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 44.0 p-10 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 109.337 179.962 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 37.3 mt . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -112.66 135.03 53.86 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -137.89 176.06 9.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.138 . . . . 0.0 108.311 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 21.2 mtpp -92.43 152.13 19.87 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . 0.544 ' O ' ' NH1' ' A' ' 36' ' ' ARG . 3.3 mtpm? -90.08 -170.14 2.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.133 . . . . 0.0 109.311 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.845 ' O ' ' NH1' ' A' ' 36' ' ' ARG . 5.2 mp -49.83 -40.84 43.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.125 . . . . 0.0 109.354 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 53.4 t -99.82 131.32 24.75 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.535 1.147 . . . . 0.0 109.34 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.439 ' HD3' HH22 ' A' ' 36' ' ' ARG . 18.3 Cg_endo -74.98 58.79 4.99 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.509 1.794 . . . . 0.0 111.028 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.2 mt -144.3 -46.52 0.26 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.343 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 29.6 m-85 -99.83 139.06 36.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 0.0 111.0 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -122.64 150.4 42.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.967 -179.949 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 71.5 mttt -146.53 150.45 35.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.105 . . . . 0.0 109.286 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 60.7 m -99.49 124.68 44.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 0.0 110.43 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 5.7 m -54.75 117.77 14.88 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 0.0 108.356 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -175.72 2.5 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.521 1.8 . . . . 0.0 111.017 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -52.31 131.28 32.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 0.0 109.332 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 113.99 -43.07 1.78 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 2.2 mptp? -111.96 132.37 54.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 0.783 . . . . 0.0 109.35 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 5.5 m120 -139.2 14.76 2.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.57 1.168 . . . . 0.0 109.289 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 79.3 mt -129.72 160.23 34.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.292 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 83.1 m -114.31 131.1 56.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.529 1.143 . . . . 0.0 108.265 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.616 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -111.95 146.54 37.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 110.985 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 12.1 ptmt -137.85 139.62 40.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 109.294 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.44 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 4.8 ttp -116.94 128.05 54.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 111.004 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.575 ' CZ ' ' HB3' ' A' ' 33' ' ' PRO . 13.0 m-85 -128.83 155.3 45.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 111.006 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.447 ' O ' ' N ' ' A' ' 28' ' ' ALA . 1.9 mpp? -99.89 135.28 41.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.569 1.168 . . . . 0.0 111.019 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 56.1 t -66.1 73.58 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.09 -42.37 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -126.37 73.18 73.04 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.299 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 58.49 4.9 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.451 1.764 . . . . 0.0 110.977 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 71.9 t60 -151.87 -45.78 0.11 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 109.592 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 46.9 t -99.76 133.66 21.59 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.556 1.16 . . . . 0.0 109.25 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . 0.575 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 18.4 Cg_endo -75.02 156.0 42.86 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.49 1.784 . . . . 0.0 110.99 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 40.3 t -108.62 -61.69 2.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.418 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 28.3 mttt -120.67 158.9 26.44 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.845 ' NH1' ' O ' ' A' ' 6' ' ' LEU . 8.0 mtt85 -154.59 127.67 8.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 110.251 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.564 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -159.29 -172.47 26.46 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.533 1.145 . . . . 0.0 111.004 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 43.5 m -102.45 164.21 11.79 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.329 -0.989 . . . . 0.0 108.329 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.0 tt -161.23 165.41 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.306 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 4.0 p-10 -106.36 -55.53 2.31 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.0 p -107.74 136.68 42.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 7.9 t -75.64 114.43 36.35 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.539 1.149 . . . . 0.0 108.314 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -177.32 3.39 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.45 1.763 . . . . 0.0 110.998 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 24.5 ttpt -89.78 167.63 12.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.091 . . . . 0.0 109.339 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.5 m -105.94 166.91 10.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.989 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.9 p -128.5 -178.75 4.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 0.0 109.965 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.6 mt -85.32 -19.0 32.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.485 1.115 . . . . 0.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 48.5 tp -90.87 -63.89 1.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.303 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 13.2 m -106.98 152.65 8.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 37.7 ttmt -125.41 119.02 27.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . 0.44 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 10.8 m-85 -102.54 111.61 24.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.981 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 89.4 t -111.7 132.28 60.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.259 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 5.5 m -107.36 152.2 24.48 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.491 1.12 . . . . 0.0 108.293 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -146.78 142.14 27.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 108.298 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 5.6 p30 -103.38 48.93 0.84 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.286 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.65 146.73 51.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 110.401 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 18.9 m-20 -64.57 140.83 58.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 109.342 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 4.6 mtmp? 42.06 56.95 3.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 21.2 p -100.07 -46.14 5.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 108.325 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 46.2 p-10 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.269 -179.98 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.6 mp . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.36 -0.607 . . . . 0.0 109.36 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 17.5 ptpt -128.89 131.14 47.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.292 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.451 ' SG ' ' OD1' ' A' ' 60' ' ' ASN . 3.4 m -138.38 178.08 7.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 108.292 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 56.3 mmtt -98.0 158.66 15.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.433 1.083 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 15.6 mtpt -94.14 -163.56 1.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 0.0 109.282 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 7.2 mp -50.21 -46.76 54.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.266 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.401 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 95.9 t -99.78 136.7 20.18 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.401 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -74.97 59.27 5.12 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.445 1.76 . . . . 0.0 111.005 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 7.9 mt -141.98 -47.2 0.36 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 109.262 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 47.1 m-85 -99.92 135.5 41.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.968 -179.945 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 p -116.59 149.1 40.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 110.007 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 33.1 ttmt -130.69 151.59 50.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.115 . . . . 0.0 109.268 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.1 m -105.12 119.44 39.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 110.331 -179.936 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 56.1 m -55.64 111.39 3.06 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 108.31 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 174.67 12.38 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.497 1.788 . . . . 0.0 110.983 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -47.86 133.04 14.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 109.324 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.92 -41.52 2.2 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.484 1.115 . . . . 0.0 111.022 -179.931 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 77.1 mttt -111.88 140.59 46.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 0.765 . . . . 0.0 109.304 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 41.8 m-80 -145.99 18.7 1.43 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.262 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 33.6 mt -130.02 164.2 24.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.282 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 88.6 m -118.79 127.65 53.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 108.279 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.632 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -107.24 145.16 33.03 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.48 1.112 . . . . 0.0 111.032 179.96 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.508 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 0.0 OUTLIER -136.34 136.02 39.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.282 -179.949 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -115.79 125.36 52.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 0.0 111.024 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.508 ' CZ ' ' HB2' ' A' ' 23' ' ' LYS . 13.1 m-85 -132.66 164.85 25.8 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 110.977 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.436 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.0 mpp? -99.0 140.56 32.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 110.988 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.422 ' O ' ' CG1' ' A' ' 27' ' ' VAL . 10.2 p -67.17 72.26 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 109.281 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -169.41 -42.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.107 . . . . 0.0 109.326 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -132.49 97.39 17.7 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -18.94 18.25 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.54 1.811 . . . . 0.0 110.959 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 77.3 t60 -99.11 23.93 8.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.63 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 54.3 t -134.37 103.57 11.41 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . 0.483 ' HA ' ' CD1' ' A' ' 25' ' ' PHE . 18.2 Cg_endo -75.03 137.05 21.15 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.528 1.804 . . . . 0.0 110.951 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.423 HG22 ' SD ' ' A' ' 26' ' ' MET . 14.7 t -103.56 -59.69 3.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.09 . . . . 0.0 109.292 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.455 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 2.6 mttt -127.89 162.81 25.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.455 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 9.3 mtm180 -159.68 133.29 7.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 110.328 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.543 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -163.85 -171.13 29.71 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.511 1.132 . . . . 0.0 111.003 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 34.7 m -99.42 163.57 12.47 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.304 -0.999 . . . . 0.0 108.304 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.9 tt -163.03 160.31 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 7.0 t0 -106.26 -47.17 3.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.261 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 4.8 m -109.05 132.66 56.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.547 1.154 . . . . 0.0 109.296 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 37.2 t -80.98 117.73 69.32 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.097 . . . . 0.0 108.28 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -179.64 5.18 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.512 1.796 . . . . 0.0 111.0 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.7 ttmm -92.01 165.92 12.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.315 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 11.4 m -106.55 162.88 13.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 110.009 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 89.4 p -128.34 -179.17 4.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.017 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.8 mp -83.15 -12.05 57.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.353 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 2.2 tt -95.95 -69.46 0.75 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 9.1 t -99.49 149.36 5.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.083 . . . . 0.0 109.333 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 13.9 tptm -121.99 115.73 23.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.327 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 10.7 m-85 -105.66 114.52 28.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.145 . . . . 0.0 110.961 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.4 t -110.34 138.74 36.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.56 1.163 . . . . 0.0 109.324 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.7 m -118.16 149.62 40.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.467 1.104 . . . . 0.0 108.34 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.3 p -149.09 144.6 26.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 108.291 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 6.3 p30 -105.27 47.73 0.86 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 109.327 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -131.27 152.1 50.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.145 . . . . 0.0 110.408 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 28.4 m-20 -68.91 141.84 54.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.561 1.163 . . . . 0.0 109.271 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 24.1 pttm 42.15 52.48 4.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.15 . . . . 0.0 109.27 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 17.4 p -98.26 -45.53 6.15 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.48 1.113 . . . . 0.0 108.328 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.451 ' OD1' ' SG ' ' A' ' 3' ' ' CYS . 43.7 p-10 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.547 1.154 . . . . 0.0 109.329 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . 0.421 HD11 ' H ' ' A' ' 1' ' ' LEU . 2.3 mp . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.333 -0.618 . . . . 0.0 109.333 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 96.7 mttt -122.58 127.2 49.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 109.304 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 4.6 m -129.42 161.85 29.41 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.127 . . . . 0.0 108.286 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 30.9 mmtt -91.71 159.05 16.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.297 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.0 mtpm? -89.89 -163.27 0.98 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.124 . . . . 0.0 109.295 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.7 mp -53.64 -40.52 65.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.333 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.408 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 65.5 t -100.06 132.89 22.04 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.262 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.408 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.1 60.15 5.44 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.534 1.807 . . . . 0.0 110.962 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.9 mt -144.4 -46.22 0.25 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.102 . . . . 0.0 109.318 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 16.3 m-85 -99.36 136.68 38.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 111.003 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 p -131.89 149.95 52.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 110.006 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -140.93 160.93 39.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 32.8 m -90.63 123.64 34.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 110.425 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 35.5 m -56.34 126.94 70.31 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 108.283 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . 0.408 ' O ' ' C ' ' A' ' 16' ' ' ALA . 18.3 Cg_endo -75.03 160.99 39.39 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.469 1.773 . . . . 0.0 110.985 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.408 ' C ' ' O ' ' A' ' 15' ' ' PRO . . . -40.02 130.57 2.07 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.415 ' O ' ' HB3' ' A' ' 40' ' ' ASP . . . 116.39 -43.71 1.6 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.549 1.156 . . . . 0.0 111.032 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 45.1 mttp -104.79 133.43 49.63 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 0.756 . . . . 0.0 109.317 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 14.2 m-80 -139.25 13.97 2.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 65.0 mt -132.69 162.87 30.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.278 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 7.6 m -113.95 111.79 22.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 108.327 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.577 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -93.0 138.14 31.74 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 110.996 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 37.9 ttpt -125.96 137.17 53.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.303 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -115.62 125.93 53.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.966 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.538 ' CE1' ' HA ' ' A' ' 33' ' ' PRO . 0.4 OUTLIER -133.8 147.8 51.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 111.05 179.966 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.469 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -97.93 129.45 44.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 110.987 -179.961 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 69.3 t -66.0 72.97 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 0.0 109.311 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.469 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -166.29 -42.43 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 0.0 109.244 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -124.73 74.65 64.23 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.318 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 57.14 4.46 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.473 1.775 . . . . 0.0 111.011 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 18.5 t-80 -150.48 -46.3 0.12 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 109.64 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . 0.517 ' O ' ' CE2' ' A' ' 25' ' ' PHE . 42.8 t -99.85 135.49 20.46 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . 0.538 ' HA ' ' CE1' ' A' ' 25' ' ' PHE . 18.4 Cg_endo -74.97 154.16 42.45 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.526 1.803 . . . . 0.0 111.012 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.466 HG22 ' SD ' ' A' ' 26' ' ' MET . 36.4 t -102.14 -60.27 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.334 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.501 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 5.9 mttm -134.83 164.8 26.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.501 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 69.3 mtt180 -160.98 120.89 2.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 110.304 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.474 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -155.37 -168.4 18.43 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.506 1.129 . . . . 0.0 110.981 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 92.2 m -103.06 162.96 12.51 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.337 -0.986 . . . . 0.0 108.337 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 2.9 tt -158.26 168.24 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.152 . . . . 0.0 109.312 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . 0.415 ' HB3' ' O ' ' A' ' 17' ' ' GLY . 0.0 OUTLIER -105.18 -59.76 1.71 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.7 m -109.25 130.55 62.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.546 1.154 . . . . 0.0 109.329 179.944 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 12.5 t -63.83 120.34 62.61 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 108.29 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 178.09 7.72 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.528 1.804 . . . . 0.0 110.974 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 73.0 tttt -88.47 161.51 16.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 109.255 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.6 m -103.13 163.63 12.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.019 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 4.1 p -125.31 -178.04 4.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.001 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.4 mt -85.03 -19.37 32.09 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.334 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 38.8 tp -90.49 -65.85 0.98 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.431 1.082 . . . . 0.0 109.28 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 7.4 m -102.25 156.56 4.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 109.262 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 39.2 ttmt -130.38 128.12 40.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 0.0 109.292 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 71.0 m-85 -111.98 126.71 55.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 111.037 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 58.4 t -122.7 124.4 70.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.105 . . . . 0.0 109.305 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.9 m -105.39 141.24 37.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 0.0 108.294 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -140.63 142.95 34.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 108.32 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 30.8 p-10 -98.09 46.11 1.01 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 109.326 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -127.87 154.77 45.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.452 1.095 . . . . 0.0 110.395 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.406 ' O ' ' C ' ' A' ' 58' ' ' LYS . 27.6 m-20 -71.89 142.39 49.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.147 . . . . 0.0 109.344 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 57' ' ' ASP . 18.6 ptmt 40.27 50.33 2.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.327 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 16.0 p -100.36 -39.56 7.93 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 108.33 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 32.6 p-10 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.984 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 1.5 tp . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -130.56 119.81 23.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 109.265 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -124.46 177.89 5.68 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 108.286 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 57.2 mmtt -94.81 159.81 14.88 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 29.5 mtpt -100.21 -163.81 1.06 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.519 1.137 . . . . 0.0 109.301 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 6.6 mp -51.27 -43.73 61.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 37.0 t -99.47 133.31 22.02 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.301 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 54.85 3.74 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.483 1.78 . . . . 0.0 111.07 179.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.8 mt -142.11 -45.34 0.34 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 109.317 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 28.0 m-85 -99.24 135.01 41.27 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 1.152 . . . . 0.0 110.996 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 p -117.62 149.24 41.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 110.002 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 48.1 tttp -130.29 140.42 50.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 24.3 m -96.82 119.99 36.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 110.371 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 5.6 m -58.03 114.93 9.6 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 108.27 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -176.25 2.78 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.471 1.774 . . . . 0.0 111.05 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -54.82 132.33 45.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.13 -40.68 2.45 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.492 1.12 . . . . 0.0 111.031 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 77.7 mttt -111.98 136.31 51.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 0.758 . . . . 0.0 109.275 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 41.1 m-80 -144.52 20.84 1.69 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 109.294 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 57.1 mt -130.1 164.02 25.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.32 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 98.1 m -118.25 124.35 47.65 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 108.346 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.55 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -106.88 147.96 29.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 111.01 -179.978 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 3.4 pttt -139.83 134.52 31.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.26 -179.949 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 6.5 ttp -110.48 127.15 55.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.454 1.096 . . . . 0.0 111.012 179.941 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.626 ' CZ ' ' HB3' ' A' ' 33' ' ' PRO . 11.3 m-85 -126.0 169.32 12.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 111.015 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.447 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -113.27 132.73 55.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.431 1.082 . . . . 0.0 110.997 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.445 ' O ' ' CG1' ' A' ' 27' ' ' VAL . 8.3 p -66.31 74.16 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.272 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -170.24 -41.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 109.224 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -124.71 75.13 64.42 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.262 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 58.08 4.79 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.468 1.773 . . . . 0.0 111.004 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 15.9 t-80 -152.38 -47.14 0.1 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.472 1.108 . . . . 0.0 109.612 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 39.6 t -100.69 132.85 21.69 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 109.298 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . 0.626 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 18.3 Cg_endo -75.02 169.98 21.44 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.488 1.783 . . . . 0.0 110.948 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 61.5 t -118.17 -56.89 3.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.116 . . . . 0.0 109.274 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.0 mttm -129.22 160.06 34.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 1.101 . . . . 0.0 109.312 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 23.5 mtm180 -152.87 130.48 11.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 110.323 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.506 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.28 -173.41 30.93 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.481 1.113 . . . . 0.0 110.982 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 39.3 m -99.84 163.34 12.5 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.4 tt -162.2 161.88 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 109.334 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 3.6 p-10 -104.57 -54.29 2.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 109.281 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.0 p -105.5 132.46 52.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.342 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 31.2 t -79.57 119.0 75.43 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 108.257 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 177.95 7.88 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.517 1.799 . . . . 0.0 111.014 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.6 ttmt -90.37 155.97 18.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 109.3 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 40.5 m -93.33 160.24 14.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.992 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 60.6 p -125.76 -176.77 3.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.96 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.1 mt -85.5 -15.7 41.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 55.9 tp -93.33 -68.99 0.77 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -97.13 155.97 3.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.125 . . . . 0.0 109.329 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 38.9 ttpt -125.63 113.84 17.91 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.54 1.15 . . . . 0.0 109.296 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 23.3 m-85 -99.76 113.23 25.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 111.033 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 62.6 t -112.53 131.95 62.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.118 . . . . 0.0 109.283 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.7 m -116.58 148.24 41.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 0.0 108.322 179.916 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -144.6 142.43 30.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.454 1.097 . . . . 0.0 108.331 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 33.3 p-10 -102.61 46.94 0.9 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.295 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -131.68 146.73 52.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 110.372 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 6.6 m-20 -65.07 139.38 58.72 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.148 . . . . 0.0 109.339 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 43.31 57.55 3.77 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 1.152 . . . . 0.0 109.286 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 22.6 p -99.81 -46.58 5.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 108.287 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 -179.975 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 1.2 mp . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 64.8 pttt -134.99 146.23 48.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.317 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.8 m -140.06 167.97 20.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 108.285 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 93.4 mttt -96.6 153.32 17.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.3 mtmp? -94.71 -168.57 1.85 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.287 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.5 mp -49.05 -28.56 4.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 53.2 t -102.43 129.89 25.18 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 -15.09 21.19 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.476 1.777 . . . . 0.0 111.022 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 25.4 mt -90.64 5.13 49.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 0.0 109.302 -179.937 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -133.82 135.4 43.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 0.0 111.028 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.7 p -134.19 150.88 51.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 1.161 . . . . 0.0 109.996 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.5 mmtt -148.21 140.46 24.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 62.7 m -82.38 135.97 35.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 110.403 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 9.6 m -70.71 133.35 86.61 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 108.29 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 176.76 9.5 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.455 1.766 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -56.59 129.63 41.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.327 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.49 -42.95 1.8 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.526 1.141 . . . . 0.0 111.009 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 3.9 mptt -102.02 122.38 43.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 0.77 . . . . 0.0 109.265 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 78.9 m-20 -134.48 23.26 3.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.571 1.169 . . . . 0.0 109.271 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 45.7 mt -134.2 160.03 39.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 7.7 m -115.28 118.41 33.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.452 1.095 . . . . 0.0 108.331 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.57 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -100.98 146.93 26.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 111.014 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.83 135.96 33.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 109.292 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 10.4 ttm -113.27 123.3 49.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 111.004 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.639 ' CZ ' ' HB2' ' A' ' 50' ' ' LYS . 18.9 p90 -135.77 160.03 39.81 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 110.97 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.453 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.27 133.13 35.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 110.989 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.455 ' O ' ' CG1' ' A' ' 27' ' ' VAL . 8.0 p -66.21 74.0 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 109.247 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.41 -42.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.261 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.95 77.43 40.46 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 55.45 3.97 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.516 1.798 . . . . 0.0 110.98 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 63.3 t60 -148.69 -47.79 0.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.103 . . . . 0.0 109.568 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 54.6 t -99.9 120.94 55.8 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.431 1.082 . . . . 0.0 109.313 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 175.02 11.79 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.482 1.78 . . . . 0.0 110.975 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.1 t -121.59 -54.44 3.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 109.29 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 16.4 mttt -127.35 157.75 39.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.489 1.118 . . . . 0.0 109.29 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 46.0 mtm180 -152.05 121.89 7.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.335 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.52 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -153.63 -173.0 22.32 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.478 1.111 . . . . 0.0 110.996 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 65.6 m -100.87 164.26 11.92 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.7 tt -163.26 166.82 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.14 . . . . 0.0 109.285 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 2.7 p-10 -110.35 -56.74 2.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.281 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.3 p -104.89 124.88 59.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 109.281 -179.937 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 36.6 t -69.84 119.02 68.69 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 108.29 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.08 176.96 9.24 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.486 1.782 . . . . 0.0 111.011 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 80.5 tttt -87.52 154.84 20.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.1 m -94.97 163.91 13.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 109.979 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 60.3 p -122.93 -177.34 3.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 110.02 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.8 mt -85.25 -16.68 39.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 109.354 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 30.6 tp -92.2 -68.16 0.81 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.331 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 13.6 m -103.88 163.52 3.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.545 1.153 . . . . 0.0 109.266 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.639 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 40.3 mttp -136.8 129.27 30.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.345 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 86.6 m-85 -107.74 100.62 9.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.095 . . . . 0.0 111.057 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 11.6 t -90.27 129.35 41.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.8 m -114.19 145.27 41.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.501 1.126 . . . . 0.0 108.29 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.4 p -138.6 142.68 39.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.091 . . . . 0.0 108.283 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.1 p-10 -100.88 45.64 0.97 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.543 1.152 . . . . 0.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -135.29 152.32 51.38 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.532 1.145 . . . . 0.0 110.367 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.465 ' O ' ' HG2' ' A' ' 58' ' ' LYS . 17.2 m-20 -72.1 147.92 46.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.128 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . 0.465 ' HG2' ' O ' ' A' ' 57' ' ' ASP . 0.0 OUTLIER 39.0 47.29 1.23 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.551 1.157 . . . . 0.0 109.266 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 31.7 p -93.41 -47.57 6.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.127 . . . . 0.0 108.286 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 36.1 p-10 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.521 1.138 . . . . 0.0 109.307 -179.985 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 12.1 ptpt -124.75 128.6 49.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.474 1.109 . . . . 0.0 109.325 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -139.68 177.98 7.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 108.278 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 48.5 mttp -100.88 154.25 18.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.301 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 9.4 mtpp -100.45 -162.56 0.95 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 0.0 109.316 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.1 mp -49.79 -30.27 9.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.254 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 54.4 t -102.61 129.51 25.79 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 109.292 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 -18.31 18.95 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.549 1.815 . . . . 0.0 110.984 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 32.9 mt -88.46 2.85 51.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.118 . . . . 0.0 109.316 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -133.63 135.72 44.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 111.021 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -130.61 150.3 51.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.99 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 38.0 tttm -138.18 166.09 25.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.551 1.157 . . . . 0.0 109.35 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 65.0 m -108.83 123.29 48.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 110.387 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 85.4 m -54.92 114.35 6.86 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 108.316 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 167.61 26.64 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.472 1.775 . . . . 0.0 110.999 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -44.77 137.38 4.01 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.465 1.103 . . . . 0.0 109.29 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 109.09 -38.13 3.48 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.454 1.096 . . . . 0.0 111.007 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 6.2 ptpt -125.06 131.54 53.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.514 0.773 . . . . 0.0 109.278 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 2.7 m120 -136.28 14.67 3.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.269 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 78.4 mt -118.68 161.47 20.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 75.0 m -115.61 124.47 51.05 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.127 . . . . 0.0 108.323 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.547 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -107.74 145.99 32.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.989 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.6 ptpt -140.03 135.8 33.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.27 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 2.1 tmm? -114.79 126.31 54.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 110.998 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.538 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 20.9 p90 -142.44 166.02 25.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 110.992 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.44 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.2 OUTLIER -89.68 132.26 35.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 111.04 179.958 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 10.1 p -66.47 72.79 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.547 1.154 . . . . 0.0 109.319 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.44 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.23 -42.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.11 78.06 32.97 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.543 1.152 . . . . 0.0 109.312 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 58.16 4.78 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.506 1.792 . . . . 0.0 111.007 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 16.0 t-80 -151.62 -46.35 0.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.588 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.1 t -100.84 115.69 65.02 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.474 1.109 . . . . 0.0 109.344 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -179.52 5.07 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.48 1.779 . . . . 0.0 111.014 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 40.5 t -128.23 -51.32 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.558 1.161 . . . . 0.0 109.282 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.468 ' O ' ' HG3' ' A' ' 36' ' ' ARG . 3.9 mttm -126.86 156.79 40.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.327 179.942 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.468 ' HG3' ' O ' ' A' ' 35' ' ' LYS . 0.5 OUTLIER -153.88 127.47 8.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 0.0 110.312 179.985 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.467 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.16 -171.24 28.04 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.493 1.12 . . . . 0.0 110.988 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 58.1 m -99.83 163.58 12.4 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.302 -0.999 . . . . 0.0 108.302 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.8 tt -163.14 157.39 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 10.3 p-10 -99.34 -53.15 3.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 109.336 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.4 p -108.61 135.19 48.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 0.0 109.284 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 12.5 t -81.89 116.58 64.11 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 108.375 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 174.93 11.92 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.493 1.786 . . . . 0.0 111.029 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 27.2 tttp -81.7 170.43 15.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.4 m -109.83 164.33 12.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.437 1.086 . . . . 0.0 110.007 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 22.0 p -125.48 -177.78 4.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.451 1.094 . . . . 0.0 109.994 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.8 mp -84.31 -15.26 47.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 0.0 109.302 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 49.4 tp -94.42 -68.09 0.82 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 3.8 m -104.2 159.47 5.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.277 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.538 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 28.1 ttmt -135.79 127.11 28.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.353 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 15.8 m-85 -108.4 103.67 12.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 111.036 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 18.2 t -99.35 132.01 45.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.286 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 10.4 m -113.73 143.08 45.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 108.297 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -136.57 146.58 46.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 108.329 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 14.0 p-10 -104.82 45.86 0.94 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.326 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.1 p -130.34 153.63 48.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.403 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 19.4 m-20 -72.65 144.12 47.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 67.8 mttm 42.99 50.74 5.36 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.319 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 11.7 p -94.56 -46.17 7.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.113 . . . . 0.0 108.273 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 41.3 p-10 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.267 -179.971 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 26.5 mt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 61.5 pttt -135.62 134.74 39.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.306 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.6 m -128.76 169.47 14.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 108.296 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 45.1 mmtt -90.4 155.74 18.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 0.0 109.272 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . 0.499 ' O ' ' NH1' ' A' ' 36' ' ' ARG . 31.6 mtmt -89.67 -169.68 2.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.1 mp -50.61 -36.82 36.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.105 . . . . 0.0 109.355 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 38.7 t -99.81 129.73 28.02 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 57.03 4.44 Favored 'Trans proline' 0 C--N 1.361 1.206 0 O-C-N 124.486 1.782 . . . . 0.0 110.985 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 10.2 mt -144.7 -46.01 0.24 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.107 . . . . 0.0 109.286 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 30.3 m-85 -99.72 136.54 39.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 111.024 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 p -119.41 149.89 41.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.041 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 64.3 tttm -136.32 135.39 38.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 109.3 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 56.7 m -81.87 123.89 29.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.405 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.8 m -60.99 131.53 91.86 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 0.0 108.31 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 177.59 8.39 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.542 1.812 . . . . 0.0 110.971 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -56.07 132.04 49.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.283 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.33 -40.8 2.41 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.52 1.138 . . . . 0.0 110.993 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 49.8 mttp -104.25 135.81 45.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.558 0.799 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 95.0 m-20 -146.52 21.02 1.34 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.3 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 76.7 mt -130.17 163.42 26.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.152 . . . . 0.0 109.332 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 12.8 m -116.26 115.01 25.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 108.252 -179.916 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.623 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -96.39 143.88 27.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 111.012 179.96 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 30.1 ttpt -136.54 133.77 36.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.265 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -113.68 123.72 50.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 110.968 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.43 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 35.8 p90 -141.29 166.56 24.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 111.011 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.421 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.3 OUTLIER -89.65 130.87 35.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 111.011 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.43 HG13 ' O ' ' A' ' 47' ' ' LEU . 14.9 p -67.01 74.61 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.117 . . . . 0.0 109.327 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.421 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -170.39 -41.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -120.81 78.43 30.82 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.326 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 59.46 5.18 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.49 1.784 . . . . 0.0 111.042 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 66.0 t60 -152.69 -46.23 0.1 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 109.618 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 57.7 t -99.89 116.77 64.41 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 109.285 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . 0.404 ' CG ' ' HE ' ' A' ' 36' ' ' ARG . 18.3 Cg_endo -75.05 -178.05 3.91 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.459 1.768 . . . . 0.0 110.975 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 23.5 t -129.48 -56.44 1.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.13 . . . . 0.0 109.34 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.475 ' C ' ' HG2' ' A' ' 36' ' ' ARG . 4.7 mttt -128.19 150.07 50.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.499 ' NH1' ' O ' ' A' ' 5' ' ' LYS . 1.5 mtt85 -143.81 122.65 12.69 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 110.284 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.573 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -153.51 -168.68 17.6 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.501 1.126 . . . . 0.0 110.99 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 56.3 m -105.9 160.33 15.34 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.8 tt -158.2 167.31 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -109.48 -57.19 2.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 109.332 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.2 p -105.38 124.91 60.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 12.2 t -70.55 118.98 69.66 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.554 1.159 . . . . 0.0 108.313 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 179.21 6.31 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.486 1.782 . . . . 0.0 110.964 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.3 tttm -87.86 159.98 18.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.297 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.3 m -101.02 161.2 13.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.017 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 60.4 p -124.62 -177.41 3.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.992 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . 0.43 ' O ' HG13 ' A' ' 27' ' ' VAL . 7.9 mp -84.95 -13.07 51.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.281 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 38.4 tp -93.53 -67.57 0.85 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -179.946 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 4.2 m -109.55 154.03 11.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.444 1.09 . . . . 0.0 109.272 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.43 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 8.7 mttp -126.7 130.79 51.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 0.0 109.269 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 11.5 m-85 -111.63 108.52 18.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.115 . . . . 0.0 110.994 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 10.9 t -101.98 132.31 48.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 9.6 m -115.31 141.37 48.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 108.323 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -134.69 143.41 47.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 108.252 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.1 p-10 -100.39 47.09 0.94 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 109.29 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -134.61 147.0 50.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 110.414 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 16.9 m-20 -66.37 142.87 57.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 57.9 pttt 39.9 54.7 2.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 109.301 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 30.9 p -100.26 -43.08 6.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.434 1.084 . . . . 0.0 108.237 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 41.9 p-10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.993 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 49.8 mttm -128.3 133.94 48.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.461 ' SG ' ' OD1' ' A' ' 60' ' ' ASN . 2.9 m -140.38 175.32 9.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 108.29 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 29.2 mtmm -98.89 156.29 16.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.105 . . . . 0.0 109.332 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.3 mtmp? -102.16 -163.96 1.05 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.306 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 6.3 mp -49.79 -29.56 8.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.12 . . . . 0.0 109.253 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.421 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 21.8 t -105.15 136.6 19.16 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.338 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . 0.421 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.1 Cg_endo -75.05 -30.06 7.49 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.471 1.774 . . . . 0.0 110.971 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 61.2 mt -78.43 0.96 23.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -127.33 139.05 53.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.56 1.163 . . . . 0.0 110.981 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 p -137.44 150.07 47.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 109.993 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 48.0 tttm -137.7 166.15 24.65 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 17.8 m -107.94 134.12 51.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.128 . . . . 0.0 110.399 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 99.2 m -66.34 114.51 17.34 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 108.294 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 166.71 28.56 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.483 1.78 . . . . 0.0 111.011 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -46.83 131.89 11.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.105 . . . . 0.0 109.325 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.43 -41.87 2.07 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.513 1.133 . . . . 0.0 111.013 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 4.6 mptt -104.8 134.19 48.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 0.733 . . . . 0.0 109.324 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 34.3 m-80 -138.97 17.42 2.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 0.0 109.267 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 52.3 mt -134.44 159.34 41.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 -179.942 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . 0.481 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 72.0 m -115.24 120.03 38.33 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.48 1.112 . . . . 0.0 108.296 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.58 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -100.22 145.56 27.92 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.546 1.154 . . . . 0.0 111.002 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 22.0 pttt -140.85 126.87 19.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 109.329 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 2.6 tmm? -105.32 123.88 48.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.107 . . . . 0.0 111.015 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 18.9 p90 -137.44 161.38 36.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 110.975 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.455 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -89.62 132.04 35.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 111.003 -179.994 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 84.1 t -65.78 73.95 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.287 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.66 -42.52 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.37 78.22 35.55 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 109.297 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 55.21 3.89 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.46 1.768 . . . . 0.0 110.969 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 63.7 t60 -148.92 -47.5 0.15 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.545 1.153 . . . . 0.0 109.622 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 61.5 t -99.85 118.04 62.45 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 176.51 9.83 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.484 1.781 . . . . 0.0 110.957 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 21.4 t -121.7 -59.94 2.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 7.0 mttp -122.0 156.16 34.04 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.521 1.138 . . . . 0.0 109.288 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 75.8 mtm180 -150.92 128.23 11.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 0.0 110.306 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.483 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -160.57 -171.62 26.75 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.444 1.09 . . . . 0.0 110.998 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 62.0 m -100.12 165.31 11.57 Favored 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 108.285 -1.006 . . . . 0.0 108.285 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.3 tt -162.89 160.77 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 109.332 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 13.9 t0 -105.72 -48.04 3.74 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 109.277 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 9.1 p -119.26 127.77 75.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 3.7 t -68.52 119.96 72.07 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 108.276 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -179.7 5.25 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.435 1.755 . . . . 0.0 111.005 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 11.5 tttt -81.31 148.96 29.15 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.447 1.092 . . . . 0.0 109.315 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.6 m -97.62 154.45 17.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.1 . . . . 0.0 110.04 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 69.3 p -116.87 -179.24 3.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 110.043 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 67.3 mt -85.2 -20.48 30.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.3 tt -89.82 -65.14 1.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.311 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 11.5 m -108.09 133.88 51.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 109.304 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 38.4 mttp -112.67 127.96 56.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.247 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 14.5 m-85 -107.58 96.7 6.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 0.0 111.025 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 75.5 t -92.58 136.73 23.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 24.1 m -115.63 152.32 33.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 108.347 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.7 p -145.73 145.5 30.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.13 . . . . 0.0 108.321 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 39.2 p-10 -106.77 49.85 0.79 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -134.25 149.57 50.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.115 . . . . 0.0 110.354 -179.938 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 17.5 m-20 -66.09 141.36 58.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 0.0 109.278 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 61.8 mttp 40.13 56.22 2.58 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 109.325 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 24.7 p -100.57 -44.8 5.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 108.301 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.481 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 37.8 p-10 . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.485 1.116 . . . . 0.0 109.318 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.6 mm? . . . . . 0 N--CA 1.452 -0.36 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.8 tptt -124.9 122.45 37.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 109.283 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -133.8 -176.74 4.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.14 . . . . 0.0 108.32 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 52.1 mmtt -106.61 165.08 11.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.327 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 25.8 mtmt -92.84 -165.14 1.28 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.304 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.45 ' O ' ' CZ ' ' A' ' 36' ' ' ARG . 6.5 mp -54.09 -43.44 70.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.279 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 92.2 t -99.95 136.21 20.24 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 109.274 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 60.84 5.55 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.529 1.805 . . . . 0.0 110.99 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 7.7 mt -142.76 -46.83 0.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.249 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 70.5 m-85 -99.63 143.94 29.29 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 111.015 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.6 p -116.15 151.07 36.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 110.019 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 22.7 ttmt -130.64 148.1 52.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 34.6 m -104.52 123.18 47.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.1 . . . . 0.0 110.399 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 80.1 m -54.96 123.75 48.63 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 108.286 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -178.89 4.48 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.487 1.783 . . . . 0.0 111.0 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -62.43 131.82 50.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 110.3 -38.75 3.16 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.512 1.132 . . . . 0.0 111.023 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 2.7 mptt -96.84 133.96 40.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 0.75 . . . . 0.0 109.302 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 33.3 m-80 -137.78 12.25 2.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 50.1 mt -130.86 173.12 11.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 29.2 m -122.99 139.28 54.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 108.354 179.955 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.608 ' CE2' ' HA3' ' A' ' 37' ' ' GLY . 0.2 OUTLIER -120.67 146.46 46.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 110.978 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.2 pttt -137.74 126.12 23.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.14 . . . . 0.0 109.289 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 6.8 ttm -99.73 130.56 45.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.983 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.525 ' CZ ' ' HA ' ' A' ' 33' ' ' PRO . 9.6 m-85 -130.44 163.72 26.33 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.493 1.121 . . . . 0.0 111.023 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.459 ' SD ' HG22 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -105.31 131.7 52.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 110.965 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.419 ' CG2' ' O ' ' A' ' 48' ' ' LEU . 30.9 m -67.15 74.21 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.431 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -170.78 -41.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -125.1 74.72 67.21 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.327 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 64.67 6.08 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.499 1.789 . . . . 0.0 110.942 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 67.7 t60 -158.54 -44.75 0.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.62 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 60.5 t -99.84 132.31 23.13 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.283 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . 0.525 ' HA ' ' CZ ' ' A' ' 25' ' ' PHE . 18.2 Cg_endo -75.04 158.06 42.25 Favored 'Trans proline' 0 C--N 1.361 1.204 0 O-C-N 124.456 1.766 . . . . 0.0 111.003 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.459 HG22 ' SD ' ' A' ' 26' ' ' MET . 38.2 t -107.49 -62.09 2.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 109.27 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 2.7 mttm -127.5 160.31 31.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.45 ' CZ ' ' O ' ' A' ' 6' ' ' LEU . 0.0 OUTLIER -146.71 129.14 15.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 110.307 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.608 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -159.41 -177.76 32.79 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.532 1.145 . . . . 0.0 111.031 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 40.7 m -100.03 157.56 16.46 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.1 tt -151.13 166.93 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -110.04 -58.47 2.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.316 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.1 p -105.15 125.74 60.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 12.3 t -67.17 113.86 15.65 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 108.291 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 -179.07 4.64 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.472 1.775 . . . . 0.0 110.968 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 23.4 tttm -89.71 172.51 8.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.318 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 16.3 m -110.18 153.03 25.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 110.035 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 3.2 p -113.98 -179.65 3.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.107 . . . . 0.0 110.023 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.7 mt -85.29 -19.82 30.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.337 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . 0.419 ' O ' ' CG2' ' A' ' 27' ' ' VAL . 58.7 tp -89.75 -64.74 1.1 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 0.0 109.316 179.936 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 2.2 p -105.27 158.04 5.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.11 . . . . 0.0 109.254 -179.948 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.15 138.9 53.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.17 . . . . 0.0 109.287 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 10.4 m-85 -121.43 116.92 25.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 110.98 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 90.6 t -117.28 126.75 74.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.311 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 2.0 m -109.14 160.12 16.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 108.297 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -158.84 150.99 21.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 108.294 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.9 p-10 -105.01 49.79 0.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.548 1.155 . . . . 0.0 109.319 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -135.8 155.02 51.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.358 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 11.3 m-20 -73.65 145.5 45.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 109.303 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 44.32 44.94 7.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.304 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 3.7 p -93.63 -38.02 11.56 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 108.303 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 48.2 p-10 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.322 179.996 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.2 mm? . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -131.57 135.89 47.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.268 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -138.12 176.35 8.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 0.0 108.247 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 54.7 mtmt -91.52 153.36 19.84 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.445 1.091 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 4.7 mtpt -91.4 -170.37 2.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.128 . . . . 0.0 109.296 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.3 mp -49.64 -42.91 46.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.536 1.147 . . . . 0.0 109.3 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 47.3 t -99.6 132.89 22.35 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.442 1.089 . . . . 0.0 109.291 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 57.41 4.55 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.549 1.815 . . . . 0.0 110.986 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.4 mt -143.53 -46.67 0.29 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 109.35 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.8 m-85 -100.9 136.59 40.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 0.0 110.977 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -116.33 150.34 37.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.101 . . . . 0.0 109.986 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 24.4 mttt -140.76 143.22 34.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.135 . . . . 0.0 109.299 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.1 m -92.4 131.55 37.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.522 1.139 . . . . 0.0 110.391 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 79.9 m -60.53 112.43 5.56 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 108.314 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 177.25 8.83 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.487 1.783 . . . . 0.0 111.008 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -50.05 132.75 23.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.281 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 113.07 -41.56 2.19 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.467 1.104 . . . . 0.0 110.981 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 5.0 mptt -110.12 137.16 48.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 0.778 . . . . 0.0 109.322 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 37.8 m-80 -140.63 14.75 2.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.316 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.1 mt -132.17 167.29 20.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.6 m -118.67 125.74 50.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.143 . . . . 0.0 108.298 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.625 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -106.25 146.0 30.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 110.964 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -138.51 131.82 30.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.27 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 20.0 ttt -107.76 127.39 53.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.56 1.163 . . . . 0.0 111.015 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.645 ' CZ ' ' HB3' ' A' ' 33' ' ' PRO . 11.5 m-85 -127.43 171.01 11.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.109 . . . . 0.0 110.994 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.401 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -115.37 134.83 54.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 111.038 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.459 ' O ' ' CG1' ' A' ' 27' ' ' VAL . 7.2 p -67.87 74.98 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.267 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.401 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -171.78 -40.81 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.557 1.161 . . . . 0.0 109.304 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -125.33 74.2 67.93 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 56.1 4.13 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.541 1.811 . . . . 0.0 111.022 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 67.0 t60 -149.99 -47.06 0.13 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.441 1.088 . . . . 0.0 109.599 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 40.2 t -101.15 133.39 20.99 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.465 1.103 . . . . 0.0 109.317 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . 0.645 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 18.2 Cg_endo -74.99 173.21 14.89 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.487 1.783 . . . . 0.0 110.989 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 59.0 t -121.82 -55.69 3.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.524 ' O ' ' HG3' ' A' ' 36' ' ' ARG . 16.9 mttt -129.73 159.71 35.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.29 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.552 ' HG2' ' NH1' ' A' ' 36' ' ' ARG . 0.3 OUTLIER -151.88 130.74 12.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 110.288 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.577 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.87 -173.81 32.02 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.43 1.081 . . . . 0.0 111.002 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 40.3 m -99.9 160.1 14.57 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.311 -0.996 . . . . 0.0 108.311 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.8 tt -156.07 163.54 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 109.254 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 17.9 t0 -105.74 -50.52 3.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.545 1.153 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.6 m -112.24 136.32 48.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.554 1.159 . . . . 0.0 109.341 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 29.4 t -82.83 116.16 62.53 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 108.262 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 177.86 8.05 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.523 1.802 . . . . 0.0 110.969 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 27.0 tptt -88.58 154.52 20.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 9.5 m -91.84 165.26 13.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.113 . . . . 0.0 110.032 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 6.4 p -129.87 -178.61 4.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 110.013 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.9 mt -84.87 -18.11 35.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.321 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 51.5 tp -90.58 -65.92 0.97 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.26 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 3.7 m -104.72 154.83 6.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.3 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 4.8 tppt? -125.79 122.46 36.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 1.098 . . . . 0.0 109.311 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 11.3 m-85 -109.17 103.37 12.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 111.02 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 76.9 t -100.64 134.57 40.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.3 m -116.27 153.06 32.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 108.31 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -151.33 143.95 24.32 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.478 1.111 . . . . 0.0 108.3 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 6.0 p30 -104.8 47.43 0.87 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.274 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -130.95 149.83 52.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.358 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 18.8 m-20 -66.48 140.13 58.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 109.331 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 26.9 mtmm 43.01 55.06 4.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.288 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 18.4 p -100.05 -44.88 5.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 108.29 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.6 p-10 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.266 -179.965 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 12.5 mt . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.8 ptpt -105.63 140.76 38.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 109.339 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.435 ' SG ' ' OD1' ' A' ' 60' ' ' ASN . 1.8 m -140.0 176.98 8.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 108.308 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 49.5 mttp -89.83 150.49 22.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 7.6 mtpt -94.28 -167.76 1.73 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.261 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.5 mt -49.62 -43.65 46.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.323 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 31.5 t -99.59 132.97 22.23 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 109.276 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.08 54.41 3.67 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.495 1.787 . . . . 0.0 110.992 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.7 mt -141.69 -45.9 0.36 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.266 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 47.6 m-85 -99.83 134.9 42.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.091 . . . . 0.0 111.007 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 p -121.47 149.81 42.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 110.027 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 29.5 mttp -139.1 162.33 35.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.264 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.4 m -111.2 121.68 45.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.476 1.11 . . . . 0.0 110.389 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 6.1 m -54.89 113.36 5.25 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 0.0 108.247 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 176.57 9.75 Favored 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.471 1.774 . . . . 0.0 110.974 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -44.22 131.73 6.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.242 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.94 -42.83 1.82 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.463 1.102 . . . . 0.0 111.011 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 16.3 mtmm -114.36 141.06 48.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 0.762 . . . . 0.0 109.329 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.6 m-80 -146.75 19.36 1.3 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 56.7 mt -132.63 160.91 35.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 109.263 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 85.8 m -117.16 125.89 51.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 108.341 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.578 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -106.28 146.72 30.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 110.992 -179.978 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 36.7 pttt -140.85 131.26 25.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.125 . . . . 0.0 109.299 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 2.8 tmm? -109.57 125.99 53.11 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 111.033 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.518 ' CZ ' ' HB2' ' A' ' 50' ' ' LYS . 25.1 p90 -136.1 158.12 45.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.484 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -89.76 133.92 34.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 110.98 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 99.1 t -65.7 72.44 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.471 1.107 . . . . 0.0 109.266 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.484 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -165.22 -42.45 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.12 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.19 77.63 33.35 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.349 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 57.47 4.6 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.529 1.805 . . . . 0.0 111.036 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 55.4 t60 -152.01 -49.48 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 109.566 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 46.9 t -99.81 123.16 48.53 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 0.0 109.326 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 177.82 8.08 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.545 1.813 . . . . 0.0 110.953 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.3 t -123.43 -56.94 2.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.098 . . . . 0.0 109.316 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.457 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 3.3 mttm -122.75 153.9 38.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' ARG . . . . . 0.457 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 16.3 mtt180 -148.27 123.56 10.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.35 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . 0.524 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -155.25 -173.8 24.39 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.493 1.12 . . . . 0.0 111.004 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 31.8 m -99.79 165.61 11.5 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 2.9 tt -164.67 159.46 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.141 . . . . 0.0 109.32 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.5 p-10 -105.31 -52.5 2.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.2 p -110.67 124.91 67.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 7.1 t -67.45 117.02 43.05 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 108.277 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -179.58 5.14 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.454 1.765 . . . . 0.0 110.963 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 35.6 ttpt -84.25 156.07 22.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.249 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.2 m -99.03 160.54 14.19 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 110.02 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.8 p -121.72 -179.96 4.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.113 . . . . 0.0 109.987 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -84.99 -17.82 36.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 0.0 109.342 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 17.8 tp -90.25 -66.0 0.96 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 19.1 m -112.57 142.68 24.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 109.288 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 50' ' ' LYS . . . . . 0.518 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 59.4 mttm -115.38 131.46 56.92 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 86.1 m-85 -108.71 93.05 4.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 111.007 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 6.2 t -89.95 132.29 35.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.105 . . . . 0.0 109.327 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 8.0 m -111.28 152.76 26.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.56 1.163 . . . . 0.0 108.319 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.3 p -146.03 144.53 30.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 108.309 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 5.9 p30 -103.96 48.57 0.84 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.84 147.54 51.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 110.402 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 8.1 m-20 -65.25 140.94 58.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 3.2 mtpm? 41.01 56.12 3.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 27.7 p -100.27 -44.76 5.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 108.264 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.435 ' OD1' ' SG ' ' A' ' 3' ' ' CYS . 30.4 p-10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.1 . . . . 0.0 109.305 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 1.2 mt . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 52.2 pttt -122.22 123.66 42.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.341 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -126.22 179.59 5.19 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.472 1.107 . . . . 0.0 108.312 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 20.6 mtpp -91.66 150.61 21.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.371 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.8 mtpt -90.75 -169.83 2.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.275 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 4.8 mp -49.91 -37.52 31.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.402 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 23.7 t -100.37 129.59 27.67 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.321 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.402 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.6 Cg_endo -74.92 55.34 3.87 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.536 1.808 . . . . 0.0 111.018 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 11.6 mt -144.95 -45.58 0.23 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 109.267 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 39.5 m-85 -99.7 136.73 39.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 111.044 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 p -118.85 149.26 41.85 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.523 1.139 . . . . 0.0 110.023 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 6.8 tptm -140.48 149.9 43.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.329 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.2 m -97.18 123.67 41.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 110.386 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 6.6 m -55.29 119.09 21.18 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.562 1.164 . . . . 0.0 108.326 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 171.77 17.68 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.521 1.8 . . . . 0.0 111.004 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -44.95 131.49 7.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.89 -43.72 1.63 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.466 1.104 . . . . 0.0 110.984 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.4 mttt -111.87 126.38 55.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 0.782 . . . . 0.0 109.31 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 88.6 m-20 -132.84 16.56 4.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 77.8 mt -127.25 162.43 26.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.259 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 67.7 m -117.3 128.35 54.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 108.26 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.61 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -109.85 145.67 36.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.517 1.136 . . . . 0.0 110.966 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.8 ptmt -139.8 131.94 28.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.33 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 4.0 ttt -109.79 128.77 55.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 110.983 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.479 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 29.9 p90 -150.22 171.6 16.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.992 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.446 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.9 mpp? -89.41 133.19 34.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.502 1.126 . . . . 0.0 110.984 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 12.1 p -66.85 72.02 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.559 1.162 . . . . 0.0 109.312 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -169.38 -42.14 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.327 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -127.12 99.05 28.95 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.141 . . . . 0.0 109.321 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -19.8 17.49 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.479 1.778 . . . . 0.0 111.029 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 31.5 t-80 -92.53 13.88 18.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 109.61 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.415 ' O ' ' O ' ' A' ' 61' ' ' HOH . 98.9 t -131.93 91.61 32.37 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.49 1.118 . . . . 0.0 109.299 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 169.94 21.52 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.469 1.773 . . . . 0.0 111.013 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 40.4 t -130.21 -58.52 1.02 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 109.269 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.2 mttm -126.91 160.77 30.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.287 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 3.3 mtt85 -154.28 128.38 8.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.105 . . . . 0.0 110.329 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.547 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.17 -174.33 31.93 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.507 1.13 . . . . 0.0 111.022 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 58.7 m -99.83 163.58 12.4 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.6 tt -161.91 164.47 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -105.94 -59.71 1.74 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 4.9 p -103.47 125.96 57.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 13.6 t -68.65 119.77 71.13 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 108.255 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -179.28 4.81 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.467 1.772 . . . . 0.0 110.993 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 21.9 tptt -89.68 158.18 17.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.127 . . . . 0.0 109.266 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.1 m -102.37 160.35 14.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.037 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 6.5 p -116.62 -176.16 2.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.122 . . . . 0.0 110.005 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -85.18 -14.8 45.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.299 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.8 tt -97.66 -69.97 0.74 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 109.354 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 11.5 m -94.65 164.29 2.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.298 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.479 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 1.0 OUTLIER -142.47 129.96 21.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 109.284 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.8 m-85 -111.48 98.44 7.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.11 . . . . 0.0 110.976 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 3.5 t -90.17 131.68 36.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.454 1.096 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.2 m -114.21 149.81 35.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 0.0 108.292 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -148.26 150.28 33.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 108.276 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 13.3 p-10 -107.62 51.19 0.75 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 2.0 p -134.71 155.09 51.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.462 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 14.2 m-20 -71.35 138.53 49.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 42.8 mtpt 46.08 52.75 9.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.296 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.436 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 0.8 OUTLIER -89.24 -46.57 8.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.536 1.148 . . . . 0.0 108.284 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.436 ' N ' ' SG ' ' A' ' 59' ' ' CYS . 35.9 p-10 . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.117 . . . . 0.0 109.323 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' HOH . . . . . 0.415 ' O ' ' O ' ' A' ' 32' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 54.7 mt . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 21.8 ptmt -133.85 149.29 51.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.3 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.415 ' HB3' ' OD1' ' A' ' 60' ' ' ASN . 1.8 m -139.89 -179.65 6.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 108.326 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 97.4 mttt -93.97 156.57 16.54 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.4 mtpm? -92.61 -168.46 1.97 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.143 . . . . 0.0 109.293 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 7.0 mp -49.86 -45.76 50.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.41 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 43.5 t -99.68 135.73 20.48 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.314 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.41 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.07 55.21 3.91 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.489 1.784 . . . . 0.0 110.939 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 7.7 mt -138.88 -46.56 0.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.277 179.95 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 61.7 m-85 -99.92 134.9 42.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.951 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -119.81 150.14 40.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.976 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 5.2 tptp -136.43 162.23 33.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 109.294 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.1 m -113.37 125.28 54.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 110.415 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.6 m -65.78 115.82 26.31 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.088 . . . . 0.0 108.304 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -178.92 4.49 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.506 1.792 . . . . 0.0 111.031 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -52.32 134.06 34.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 109.293 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.05 -41.43 2.23 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.481 1.113 . . . . 0.0 111.049 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 48.1 mttp -112.46 121.41 44.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 0.759 . . . . 0.0 109.28 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 85.4 m-20 -130.37 18.81 5.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.14 . . . . 0.0 109.324 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 82.3 mt -129.11 164.32 23.56 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 -179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 85.3 m -120.48 125.73 48.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 108.264 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.62 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -104.3 145.84 29.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 111.023 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 10.7 pttt -139.6 132.49 29.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.275 -179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.608 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 1.6 tmm? -111.21 124.85 53.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 111.036 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.544 ' CZ ' ' HB3' ' A' ' 33' ' ' PRO . 11.0 m-85 -124.0 148.11 47.25 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.497 1.123 . . . . 0.0 111.045 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.455 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -94.98 133.96 38.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 110.98 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.428 ' O ' ' CG1' ' A' ' 27' ' ' VAL . 9.3 p -66.19 73.43 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 109.279 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.44 -42.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 0.0 109.288 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -124.74 74.73 64.41 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 57.41 4.59 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.502 1.79 . . . . 0.0 110.992 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 15.1 t-80 -152.09 -47.67 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 109.607 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 38.9 t -101.24 134.96 20.01 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.113 . . . . 0.0 109.291 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . 0.544 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 18.5 Cg_endo -74.98 157.36 42.92 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.503 1.791 . . . . 0.0 111.017 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.52 ' CG2' ' H1 ' ' A' ' 61' ' ' HOH . 72.8 t -106.16 -56.25 5.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.294 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.428 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 10.9 mttm -127.97 157.6 40.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.138 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.428 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 6.9 mtm180 -153.88 130.35 10.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 110.292 179.942 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.57 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.07 -173.57 30.91 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.488 1.117 . . . . 0.0 111.036 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 67.8 m -99.84 162.67 12.85 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.7 tt -162.74 164.74 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 4.8 p-10 -108.57 -55.81 2.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.117 . . . . 0.0 109.341 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 40.3 t -106.13 125.84 61.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.271 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 8.4 t -69.27 120.97 80.29 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 108.334 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -179.89 5.43 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.498 1.788 . . . . 0.0 110.991 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 26.0 tptt -87.98 149.94 23.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 7.6 m -91.76 157.66 16.79 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 110.038 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 59.7 p -119.4 -179.02 3.73 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.986 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.0 mt -84.92 -19.64 31.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 109.336 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.9 tt -90.69 -65.13 1.04 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 16.7 m -102.87 146.24 11.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.089 . . . . 0.0 109.291 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 52.6 mtpt -119.54 116.53 26.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 109.309 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.608 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 10.6 m-85 -100.86 107.75 19.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.552 1.158 . . . . 0.0 110.996 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 91.3 t -105.28 134.86 45.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 0.0 109.36 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 17.0 m -113.91 149.35 35.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 108.297 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -144.18 146.0 32.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 108.31 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 5.4 p30 -104.99 49.96 0.8 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 109.261 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -135.0 146.96 49.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 0.0 110.424 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 19.2 m-20 -63.8 140.64 58.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.107 . . . . 0.0 109.285 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 52.7 mtmt 40.95 57.14 2.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 109.316 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 20.3 p -100.05 -43.56 6.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 108.296 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.415 ' OD1' ' HB3' ' A' ' 3' ' ' CYS . 52.7 p-10 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.266 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' HOH . . . . . 0.52 ' H1 ' ' CG2' ' A' ' 34' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 17.2 mt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 55.6 pttt -132.62 129.5 38.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.8 m -133.57 173.77 11.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 108.291 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 33.1 mtmm -90.6 153.46 20.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 0.0 109.277 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 27.8 mtmt -89.82 -162.23 0.86 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.277 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -52.05 -44.68 64.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 51.0 t -100.01 135.3 20.44 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.285 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 56.96 4.45 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.545 1.813 . . . . 0.0 110.963 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.9 mt -141.99 -46.45 0.35 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 47.4 m-85 -99.46 135.64 40.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.561 1.163 . . . . 0.0 111.034 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 p -123.25 150.01 44.02 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.526 1.141 . . . . 0.0 110.032 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.3 tptt -139.29 155.25 47.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 98.2 m -96.88 126.04 41.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 110.424 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.7 m -63.44 129.36 93.55 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.156 . . . . 0.0 108.288 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 168.68 24.28 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.553 1.817 . . . . 0.0 111.003 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -44.91 130.87 7.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.67 -43.15 1.73 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.513 1.133 . . . . 0.0 111.04 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 85.5 mttt -108.38 133.63 52.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 0.78 . . . . 0.0 109.275 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 2.9 m120 -144.0 20.37 1.78 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.13 . . . . 0.0 109.261 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 63.6 mt -131.29 159.94 36.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 3.7 m -113.96 118.54 34.43 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 108.251 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.594 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -98.91 143.57 29.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 110.964 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 22.0 ttmt -132.8 136.29 46.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 3.9 ttt -114.5 123.96 50.69 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.56 1.162 . . . . 0.0 110.983 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.559 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 17.3 p90 -138.91 160.25 40.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 110.982 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.443 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.17 131.84 35.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 110.986 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 29.5 m -66.13 74.42 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 109.283 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.58 -42.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.456 1.098 . . . . 0.0 109.326 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.7 77.79 38.35 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.279 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 57.9 4.73 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.516 1.798 . . . . 0.0 111.001 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 70.8 t60 -151.31 -46.18 0.11 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.616 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 46.3 t -100.14 123.18 47.81 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 109.29 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 179.14 6.39 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.565 1.824 . . . . 0.0 110.99 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 38.8 t -127.77 -55.58 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.325 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.438 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 16.0 mttt -129.68 162.28 28.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.305 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.438 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 5.1 mtm180 -155.89 124.27 5.86 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 110.29 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.519 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -154.03 -168.15 17.18 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.554 1.158 . . . . 0.0 110.975 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 54.8 m -103.86 162.67 12.92 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.329 -0.989 . . . . 0.0 108.329 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.1 tt -162.29 164.4 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 10.1 p-10 -109.49 -53.71 2.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.265 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 38.8 t -108.45 125.3 65.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.284 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 8.8 t -70.29 119.26 70.99 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 108.317 179.931 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 178.59 7.05 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.479 1.779 . . . . 0.0 111.018 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 1.9 tttp -89.07 157.5 18.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 0.0 109.303 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.1 m -95.46 164.19 12.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.011 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.2 p -125.09 -177.48 3.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.976 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -85.04 -16.36 40.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.103 . . . . 0.0 109.344 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 43.2 tp -94.31 -67.28 0.86 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 109.334 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 7.9 m -104.04 159.72 4.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.285 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.559 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 62.5 mttt -134.25 133.34 40.71 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.549 1.156 . . . . 0.0 109.319 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 11.1 m-85 -115.53 118.06 32.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.982 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 12.2 t -113.58 128.47 70.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 109.295 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.1 m -112.05 141.26 45.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 108.287 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -136.05 143.99 44.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 108.281 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 6.8 p30 -98.55 46.22 1.0 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 109.295 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -130.95 148.47 52.71 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 110.415 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 45.2 m-20 -67.34 139.93 57.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 0.0 109.281 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 64.7 mttm 43.61 54.07 5.61 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.562 1.164 . . . . 0.0 109.32 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 18.9 p -100.52 -41.54 6.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 108.305 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 40.6 p-10 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 179.97 . . . . . . . . 0 0 . 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 . . . . . . . . . . . . . 3.1 mm? . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 21.6 ptmt -124.63 140.5 52.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.286 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.0 m -137.16 168.76 18.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 108.247 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 16.5 mmtp -91.49 157.27 17.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 109.307 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 29.2 mtmt -89.67 -166.64 1.64 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.5 mp -51.16 -40.9 59.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.48 1.113 . . . . 0.0 109.28 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.413 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 62.6 t -99.99 132.77 22.28 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 109.278 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.413 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.3 Cg_endo -75.01 60.0 5.34 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.512 1.796 . . . . 0.0 110.99 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.9 mt -144.42 -46.56 0.25 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 109.314 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 36.6 m-85 -99.52 135.68 40.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 111.066 179.955 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.4 p -125.97 147.85 49.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 110.019 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 37.0 mtpt -140.5 145.91 37.48 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 109.32 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.1 m -88.3 124.91 34.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.425 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 5.0 m -59.07 132.31 87.26 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 108.312 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 175.16 11.61 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.511 1.795 . . . . 0.0 111.0 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -52.08 131.54 32.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.326 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 113.78 -41.68 2.14 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.494 1.121 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 80.9 mttt -109.03 134.2 51.98 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 0.763 . . . . 0.0 109.32 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 88.7 m-20 -145.5 25.6 1.34 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 30.7 mt -134.2 159.99 39.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.577 1.173 . . . . 0.0 109.31 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 6.2 m -114.56 119.56 37.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.557 1.161 . . . . 0.0 108.32 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.606 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -102.38 148.03 25.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 111.01 179.958 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 10.6 ptpt -139.05 134.39 32.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.29 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 3.4 ttp -111.63 125.5 54.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 111.009 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.67 ' CZ ' ' HB2' ' A' ' 50' ' ' LYS . 7.7 p90 -134.75 156.03 49.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 111.001 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.485 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.1 mpp? -89.76 135.48 33.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.124 . . . . 0.0 111.008 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.446 ' O ' ' CG1' ' A' ' 27' ' ' VAL . 8.2 p -65.66 72.24 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.485 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -164.61 -42.31 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 109.291 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.98 77.18 40.68 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.299 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 54.69 3.73 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.486 1.782 . . . . 0.0 111.012 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 53.2 t60 -148.65 -50.29 0.16 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.582 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 46.4 t -100.03 127.17 34.21 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 178.6 7.05 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.509 1.794 . . . . 0.0 111.02 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 23.4 t -124.98 -55.08 2.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.292 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.7 mttm -125.51 158.74 33.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.153 . . . . 0.0 109.306 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 12.3 mtm180 -151.03 124.0 8.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.096 . . . . 0.0 110.308 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.573 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -152.39 -170.16 18.58 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.517 1.135 . . . . 0.0 110.999 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 34.7 m -104.05 163.59 12.28 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.334 -0.987 . . . . 0.0 108.334 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.3 tt -162.51 163.28 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.132 . . . . 0.0 109.301 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.2 p-10 -111.25 -48.39 3.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.446 1.091 . . . . 0.0 109.291 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.2 p -109.96 124.74 66.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 109.322 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 26.1 t -72.81 116.06 46.27 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.451 1.095 . . . . 0.0 108.309 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -179.42 4.97 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.493 1.786 . . . . 0.0 110.983 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.2 tttm -88.85 169.97 11.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.308 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.0 m -109.99 161.63 15.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.013 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 75.5 p -123.63 -177.0 3.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.99 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 65.0 mt -85.09 -18.16 35.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.286 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 22.9 tp -90.89 -67.71 0.83 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.285 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 27.6 m -106.84 159.4 6.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.306 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.67 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 0.2 OUTLIER -136.79 131.34 33.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.127 . . . . 0.0 109.343 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.7 m-85 -111.58 107.46 16.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.552 1.157 . . . . 0.0 111.013 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.2 t -97.54 130.06 46.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.27 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 2.8 m -112.68 147.39 36.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 108.315 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.3 p -140.87 145.6 36.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 108.299 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.3 p-10 -103.92 49.27 0.82 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.318 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -137.23 147.19 45.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.15 . . . . 0.0 110.401 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 58' ' ' LYS . 33.2 m-20 -65.63 143.63 57.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 57' ' ' ASP . 57.7 pttt 39.63 54.78 2.45 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.467 1.105 . . . . 0.0 109.279 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 31.3 p -99.54 -42.75 6.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 108.301 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 39.0 p-10 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.294 -179.981 . . . . . . . . 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 . . . . . . . . . . . . . 42.3 mt . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 47.1 mtpt -124.76 128.28 48.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.312 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.6 m -137.28 164.48 28.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 108.333 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 32.0 mmtt -91.04 157.78 17.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 109.323 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 25.8 mtpt -89.77 -167.57 1.89 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.328 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.6 mp -52.01 -38.88 58.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.312 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 42.2 t -99.86 131.76 24.0 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 109.229 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 56.76 4.38 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.495 1.787 . . . . 0.0 110.978 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.9 mt -141.73 -46.2 0.36 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 19.1 m-85 -99.66 144.3 28.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 111.023 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 p -138.22 150.25 46.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 110.027 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.1 tptm -142.27 165.11 28.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.252 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 55.8 m -97.85 124.35 42.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 110.39 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 14.3 m -57.13 132.89 80.6 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 108.308 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 160.79 39.8 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.459 1.768 . . . . 0.0 110.977 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -41.12 130.69 2.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.09 -43.81 1.59 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.438 1.086 . . . . 0.0 111.028 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.51 132.43 48.56 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 0.749 . . . . 0.0 109.299 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 2.7 m-20 -141.04 20.46 2.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 109.291 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 39.9 mt -135.51 157.6 46.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.339 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.409 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 3.5 m -113.58 112.95 24.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.491 1.119 . . . . 0.0 108.309 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.511 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.6 OUTLIER -95.55 148.77 22.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.557 1.16 . . . . 0.0 111.038 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.2 ptpt -139.2 131.53 28.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.273 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 3.8 ttt -106.03 122.28 45.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 110.979 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.498 ' CE1' ' HB2' ' A' ' 50' ' ' LYS . 5.8 p90 -134.58 159.21 41.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 110.994 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.481 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -89.61 134.14 34.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 111.016 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 78.4 t -65.62 72.52 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.334 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.481 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -165.14 -42.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.338 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.77 77.55 38.88 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.94 55.74 4.0 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.512 1.796 . . . . 0.0 111.011 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 13.4 t-80 -149.98 -49.06 0.13 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.646 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 54.6 t -99.99 120.55 56.65 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.142 . . . . 0.0 109.292 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 175.74 10.82 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.479 1.778 . . . . 0.0 111.01 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 21.5 t -120.85 -59.97 2.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.112 . . . . 0.0 109.316 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.7 mttm -119.88 156.54 30.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.278 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.514 HH11 ' CG ' ' A' ' 36' ' ' ARG . 0.0 OUTLIER -147.08 122.34 10.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.115 . . . . 0.0 110.338 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.478 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -151.73 -173.59 21.63 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.489 1.118 . . . . 0.0 111.026 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 62.7 m -100.87 165.73 11.2 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 108.265 -1.013 . . . . 0.0 108.265 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 2.1 tt -164.2 164.9 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.336 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -108.97 -58.79 1.97 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 0.0 109.325 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.2 p -105.46 124.61 60.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 109.287 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 11.3 t -63.39 117.77 37.33 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 108.281 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 168.61 24.46 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.498 1.789 . . . . 0.0 111.023 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 28.8 ttpt -76.38 164.59 25.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 109.303 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.5 m -109.97 159.75 17.0 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 110.008 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 3.6 p -118.0 -178.03 3.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 110.025 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.4 mt -85.07 -16.6 40.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 58.5 tp -95.36 -67.15 0.87 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 5.5 p -101.14 154.43 4.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.451 1.094 . . . . 0.0 109.287 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.498 ' HB2' ' CE1' ' A' ' 25' ' ' PHE . 5.9 mtpm? -134.46 131.17 37.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 95.2 m-85 -112.06 106.15 14.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 110.983 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 94.3 t -96.31 128.66 47.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.2 m -110.52 143.61 40.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 108.282 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.3 p -139.93 144.6 37.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 108.274 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.1 p-10 -102.34 48.34 0.87 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.526 1.141 . . . . 0.0 109.309 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.27 152.64 51.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.362 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.407 ' O ' ' C ' ' A' ' 58' ' ' LYS . 22.6 m-20 -69.15 143.63 54.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 57' ' ' ASP . 0.0 OUTLIER 39.85 51.95 2.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 19.2 p -100.37 -41.71 6.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 108.304 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.409 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 29.9 p-10 . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.108 . . . . 0.0 109.31 179.992 . . . . . . . . 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 . . . . . . . . . . . . . 15.0 mt . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.2 ptpp? -130.86 146.55 52.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 0.0 109.328 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -140.07 178.75 7.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.13 . . . . 0.0 108.277 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 94.4 mttt -93.34 154.78 17.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.101 . . . . 0.0 109.238 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 17.9 mtmt -94.67 -171.52 2.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.335 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 7.0 mp -49.86 -41.56 45.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 41.4 t -99.8 132.8 22.37 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 56.31 4.25 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.48 1.779 . . . . 0.0 110.993 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.8 mt -143.5 -46.12 0.28 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.098 . . . . 0.0 109.327 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 58.7 m-85 -101.16 135.25 42.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 111.0 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.5 p -115.44 148.1 39.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 110.013 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -131.97 143.36 50.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.328 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 98.2 m -95.55 126.28 40.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 110.43 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 64.2 m -60.12 113.76 8.16 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 108.271 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -179.89 5.44 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.528 1.804 . . . . 0.0 110.994 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -54.2 136.18 43.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.275 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 108.52 -38.71 3.2 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.49 1.119 . . . . 0.0 111.007 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 46.9 mttm -111.88 127.5 55.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 0.774 . . . . 0.0 109.247 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 26.9 m-80 -133.0 17.73 4.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.102 . . . . 0.0 109.308 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 62.8 mt -132.21 166.17 22.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.13 . . . . 0.0 109.26 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.1 m -121.56 128.92 52.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 108.262 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.62 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -107.47 143.46 35.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.988 179.964 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 18.5 ttpp -135.89 127.45 28.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 3.6 ttt -105.58 127.18 52.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 111.0 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.609 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 19.9 p90 -143.39 170.49 15.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 110.966 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.428 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.2 OUTLIER -92.97 136.92 32.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.522 1.139 . . . . 0.0 110.989 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 72.4 t -66.81 73.09 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.428 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.84 -42.11 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -133.15 100.06 14.44 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.294 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -20.01 17.29 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.541 1.811 . . . . 0.0 110.99 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 78.2 t60 -91.83 20.43 5.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.586 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 73.0 t -134.12 94.63 17.84 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.304 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 147.78 34.55 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.517 1.798 . . . . 0.0 111.024 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 38.8 t -112.2 -55.45 4.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.13 . . . . 0.0 109.326 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.44 ' O ' ' HG3' ' A' ' 36' ' ' ARG . 3.1 mttm -129.35 155.4 45.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 0.0 109.328 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.44 ' HG3' ' O ' ' A' ' 35' ' ' LYS . 0.0 OUTLIER -147.86 124.07 10.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.274 -179.966 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.567 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -155.26 -173.72 24.32 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.481 1.113 . . . . 0.0 110.997 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 55.1 m -101.18 164.06 11.97 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.289 -1.004 . . . . 0.0 108.289 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.7 tt -162.46 162.14 1.08 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.311 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 14.7 t0 -107.62 -51.64 2.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 1.089 . . . . 0.0 109.331 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.0 m -109.55 127.62 66.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.297 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 7.4 t -70.55 118.21 62.49 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 108.309 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 179.32 6.21 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.536 1.809 . . . . 0.0 111.008 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.5 ttpm? -85.95 165.23 16.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.34 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.5 m -110.44 161.09 16.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.978 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 96.4 p -120.26 -176.71 3.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 110.038 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.6 mt -85.36 -22.44 28.44 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.147 . . . . 0.0 109.299 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.7 tt -89.86 -64.99 1.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 99.6 t -101.2 158.13 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.318 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.609 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 3.2 tptm -136.99 134.84 37.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 86.1 m-85 -118.46 108.39 14.96 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.145 . . . . 0.0 110.98 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 10.6 t -102.04 135.49 38.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.097 . . . . 0.0 109.335 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 19.3 m -112.07 152.13 28.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 108.31 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -150.5 145.7 26.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 108.298 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 36.1 p-10 -105.26 49.91 0.8 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.84 148.72 51.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.551 1.157 . . . . 0.0 110.392 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 16.4 m-20 -65.31 141.1 58.71 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 98.3 mttt 42.01 55.3 3.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 15.8 p -100.67 -42.74 6.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 108.285 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.9 p-10 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 179.99 . . . . . . . . 0 0 . 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 . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.271 -0.641 . . . . 0.0 109.271 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 23.8 ttpp -120.23 129.3 54.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.313 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.9 m -134.29 177.82 7.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 108.321 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 51.7 mmtt -93.88 154.87 17.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.8 mtmp? -89.88 -164.05 1.1 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.123 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.1 mt -54.66 -41.12 69.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 60.1 t -100.1 132.91 21.99 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 0.0 109.293 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 59.07 5.09 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.51 1.795 . . . . 0.0 111.001 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.5 mt -145.26 -46.61 0.22 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.096 . . . . 0.0 109.262 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 33.3 m-85 -99.94 137.15 38.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 0.0 111.014 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 p -120.58 150.35 41.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.956 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 16.5 mmtm -141.98 154.96 45.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.306 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 21.8 m -100.86 126.26 47.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.36 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 13.7 m -59.72 121.36 57.12 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 0.0 108.337 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 175.73 10.86 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.519 1.799 . . . . 0.0 111.013 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -48.94 131.16 18.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 109.333 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.64 -43.71 1.64 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.536 1.147 . . . . 0.0 111.027 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 1.8 mptp? -106.57 124.18 49.22 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.495 0.762 . . . . 0.0 109.267 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 15.7 m120 -131.34 12.34 5.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 56.9 mt -128.71 163.25 25.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 83.7 m -118.18 133.79 55.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.592 1.183 . . . . 0.0 108.302 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.63 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -111.6 144.86 40.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.993 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.1 125.86 20.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.507 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 4.1 ttp -105.87 132.76 51.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.115 . . . . 0.0 111.023 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.514 ' CE2' ' O ' ' A' ' 26' ' ' MET . 0.0 OUTLIER -142.49 159.36 42.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 0.0 111.0 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.514 ' O ' ' CE2' ' A' ' 25' ' ' PHE . 0.2 OUTLIER -90.17 131.31 36.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 81.0 t -65.57 74.15 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.468 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.25 -42.32 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.123 . . . . 0.0 109.317 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -122.14 77.17 42.16 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 109.367 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 56.35 4.19 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.5 1.789 . . . . 0.0 111.028 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 67.9 t60 -149.2 -46.98 0.14 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.455 1.097 . . . . 0.0 109.594 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 48.5 t -99.98 126.02 38.11 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 175.06 11.74 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.531 1.806 . . . . 0.0 111.044 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 28.9 t -124.16 -59.15 2.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.261 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 10.6 mttt -125.28 156.51 38.48 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -151.41 127.24 10.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.275 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.543 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -157.71 -169.18 21.11 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.423 1.077 . . . . 0.0 110.998 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 65.1 m -103.65 166.07 10.65 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.0 tt -163.81 165.52 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.568 1.167 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 4.2 p-10 -109.2 -54.97 2.47 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 109.261 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.4 p -108.03 127.25 64.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.314 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 13.1 t -70.75 115.08 32.09 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 108.285 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -178.52 4.21 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.478 1.778 . . . . 0.0 110.989 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 18.7 ttpp -88.32 168.47 12.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.3 m -106.96 165.36 11.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 110.039 179.949 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.8 p -121.93 -179.19 4.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.969 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.8 mt -85.1 -20.08 30.89 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.339 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 36.2 tp -90.05 -64.59 1.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.304 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 19.8 m -108.32 167.84 3.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 70.8 tttt -141.35 134.56 29.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.507 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 73.1 m-85 -115.67 94.31 4.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.125 . . . . 0.0 111.019 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 59.6 t -89.61 135.57 25.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.298 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 8.7 m -110.64 155.43 22.4 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.109 . . . . 0.0 108.312 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -152.44 142.99 22.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 108.301 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.1 p-10 -102.76 48.12 0.87 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.2 p -130.08 148.06 51.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 23.0 m-20 -64.48 142.0 58.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.563 1.165 . . . . 0.0 109.351 179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 22.4 pttp 40.46 57.2 2.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.308 -179.94 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.412 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 8.3 p -97.64 -46.81 5.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 108.3 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.412 ' N ' ' SG ' ' A' ' 59' ' ' CYS . 29.1 p-10 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 49.9 mt . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 64.4 pttt -139.37 148.68 43.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.275 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.7 m -139.91 170.67 15.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 108.301 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 2.6 mmmm -94.49 157.89 15.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.5 mtmt -89.54 -163.76 1.05 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 6.5 mp -58.55 -36.14 73.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.328 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 44.7 t -99.98 130.2 26.79 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.434 1.084 . . . . 0.0 109.311 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 58.1 4.75 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.475 1.776 . . . . 0.0 110.978 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 10.3 mt -145.71 -45.47 0.21 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 26.9 m-85 -99.23 136.48 39.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.104 . . . . 0.0 111.009 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -118.66 150.47 39.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.137 . . . . 0.0 109.964 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.1 tmtp? -136.69 128.85 29.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.304 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 95.9 m -81.37 129.53 34.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.39 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.8 m -71.08 114.07 24.34 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 108.273 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 178.91 6.64 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.564 1.823 . . . . 0.0 111.037 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -47.77 130.92 14.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.34 -43.11 1.75 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.455 1.097 . . . . 0.0 111.024 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 45.6 mttm -115.71 134.24 55.23 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 0.768 . . . . 0.0 109.321 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 87.6 m-20 -142.69 16.46 1.98 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 67.1 mt -125.58 163.11 23.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.244 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.403 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 58.4 m -116.31 117.25 29.47 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.466 1.104 . . . . 0.0 108.342 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.638 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -97.92 140.77 31.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 110.976 -179.95 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.5 ttmt -135.54 132.66 37.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.287 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 1.7 tmt? -114.07 128.07 56.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 111.024 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.558 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 19.9 p90 -144.6 158.2 43.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 110.956 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.444 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.0 mpp? -89.68 129.41 36.11 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 110.983 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 84.4 t -65.91 74.7 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.435 1.084 . . . . 0.0 109.274 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.72 -42.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.344 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.17 78.16 33.62 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 58.57 4.95 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.458 1.767 . . . . 0.0 111.008 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 17.1 t-80 -152.19 -46.19 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 0.0 109.58 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 52.7 t -99.9 121.03 55.54 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 174.61 12.5 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.452 1.764 . . . . 0.0 110.933 -179.932 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 42.3 t -121.55 -54.64 3.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.562 1.164 . . . . 0.0 109.303 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.428 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 10.5 mttp -132.48 160.45 36.43 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 0.0 109.314 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.428 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 16.8 mtm180 -158.24 123.04 4.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 110.324 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.535 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -159.35 -168.37 21.28 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.462 1.101 . . . . 0.0 111.002 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 66.7 m -101.12 160.69 14.18 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.299 -1.0 . . . . 0.0 108.299 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.9 tt -157.79 162.96 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 9.5 p-10 -105.66 -48.63 3.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 109.342 179.942 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 7.3 p -114.75 134.48 57.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 6.6 t -77.8 121.41 84.13 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 108.305 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -179.66 5.19 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.439 1.757 . . . . 0.0 111.032 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 21.0 tptt -90.07 158.61 17.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.313 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.5 m -101.1 163.96 12.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.987 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.4 p -129.01 -176.24 3.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.976 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.4 mt -85.16 -15.91 42.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.262 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 38.0 tp -94.23 -68.66 0.79 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 0.0 109.269 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 12.1 t -101.16 152.33 5.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.558 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 7.7 mtpp -127.81 132.29 49.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.16 . . . . 0.0 109.303 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 54.1 m-85 -113.97 120.41 40.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 111.004 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 15.3 t -116.49 130.01 72.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 13.6 m -113.51 139.98 48.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 108.3 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -135.88 142.52 44.74 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 108.275 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.7 p-10 -99.8 46.72 0.96 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.34 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -130.6 149.02 52.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.387 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 42.8 m-20 -67.78 138.98 56.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 1.6 mtpm? 41.3 57.27 2.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.343 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.403 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 31.6 p -100.31 -42.95 6.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 108.292 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 41.4 p-10 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.968 . . . . . . . . 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 . . . . . . . . . . . . . 40.0 mt . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 63.6 tttt -130.8 140.25 50.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.46 1.1 . . . . 0.0 109.276 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.0 m -138.71 166.12 25.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.148 . . . . 0.0 108.285 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 10.2 mmmt -91.23 157.44 17.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.135 . . . . 0.0 109.263 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 21.8 mtpt -90.05 -164.63 1.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 2.0 mp -54.59 -40.87 69.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 109.268 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 40.3 t -99.63 133.82 21.55 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 55.37 3.92 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.485 1.782 . . . . 0.0 110.993 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.0 mt -141.24 -46.17 0.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.305 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.6 m-85 -99.63 135.05 41.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 111.002 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.3 p -130.2 150.3 51.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.447 1.092 . . . . 0.0 110.004 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.1 tmtt? -143.31 149.45 37.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 109.333 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 38.2 m -89.0 131.92 34.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 110.396 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 8.3 m -63.43 132.74 95.25 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 108.333 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -178.61 4.29 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.485 1.781 . . . . 0.0 111.018 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -58.93 131.09 49.97 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.297 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.19 -41.05 2.33 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.513 1.133 . . . . 0.0 111.002 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 77.9 mttt -108.87 129.84 55.41 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.489 0.758 . . . . 0.0 109.304 179.942 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 98.4 m-20 -142.17 25.74 1.89 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.299 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 61.4 mt -132.02 159.92 37.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.941 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 5.3 m -114.73 113.76 24.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 108.287 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.592 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -95.66 147.14 23.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.123 . . . . 0.0 111.023 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.2 tmmt? -139.94 133.8 30.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.458 ' HG2' ' CG2' ' A' ' 49' ' ' VAL . 1.7 tmt? -112.32 126.41 55.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.128 . . . . 0.0 110.989 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 28.1 p90 -142.67 172.36 12.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 110.979 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.443 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.7 mpp? -96.42 132.48 41.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.557 1.161 . . . . 0.0 110.996 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 13.1 p -66.52 72.57 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 0.0 109.251 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -166.96 -42.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.271 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.77 77.35 38.71 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.428 1.08 . . . . 0.0 109.307 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 57.78 4.69 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.551 1.816 . . . . 0.0 110.976 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 68.7 t60 -150.33 -46.1 0.13 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.586 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 63.1 t -99.75 116.71 64.57 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.283 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . 0.46 ' HG3' ' NH2' ' A' ' 36' ' ' ARG . 18.3 Cg_endo -74.97 175.3 11.42 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.53 1.805 . . . . 0.0 111.003 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 23.1 t -122.83 -53.58 2.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 109.271 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.404 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 22.0 mttt -128.66 157.46 41.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.546 1.154 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.46 ' NH2' ' HG3' ' A' ' 33' ' ' PRO . 43.7 mtt180 -150.78 124.13 8.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.322 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.559 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -154.97 -171.65 21.89 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.482 1.114 . . . . 0.0 110.984 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 34.6 m -101.44 162.07 13.17 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.0 tt -162.98 163.16 0.88 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.454 1.096 . . . . 0.0 109.266 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 5.7 p-10 -109.04 -55.34 2.42 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.462 1.101 . . . . 0.0 109.273 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.5 p -105.42 124.62 60.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 8.3 t -72.15 119.0 72.16 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.107 . . . . 0.0 108.281 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 177.17 8.95 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.531 1.806 . . . . 0.0 111.032 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 56.8 tttt -81.58 166.5 20.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.9 m -110.12 155.49 21.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.007 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 52.4 p -114.93 -177.33 3.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 109.997 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.0 mt -85.03 -20.7 30.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.276 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 58.6 tp -91.7 -66.24 0.94 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.115 . . . . 0.0 109.296 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.458 ' CG2' ' HG2' ' A' ' 24' ' ' MET . 3.4 p -100.7 155.29 4.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 46.0 mtpt -133.01 133.11 42.68 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 85.7 m-85 -114.91 109.42 18.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 111.008 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 12.7 t -105.73 131.46 55.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.145 . . . . 0.0 109.314 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 8.9 m -113.87 147.29 38.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 108.31 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.5 p -139.31 143.49 37.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.137 . . . . 0.0 108.335 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.0 p-10 -102.02 46.27 0.94 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.301 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.18 149.79 52.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 110.393 -179.952 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.408 ' O ' ' C ' ' A' ' 58' ' ' LYS . 21.3 m-20 -67.33 142.68 56.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 57' ' ' ASP . 6.3 ptmm? 39.41 54.21 2.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.338 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 30.6 p -100.36 -41.78 6.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 108.336 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 44.0 p-10 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 109.337 179.962 . . . . . . . . 0 0 . 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 . . . . . . . . . . . . . 37.3 mt . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -112.66 135.03 53.86 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -137.89 176.06 9.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.138 . . . . 0.0 108.311 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 21.2 mtpp -92.43 152.13 19.87 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.544 ' O ' ' NH1' ' A' ' 36' ' ' ARG . 3.3 mtpm? -90.08 -170.14 2.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.133 . . . . 0.0 109.311 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.845 ' O ' ' NH1' ' A' ' 36' ' ' ARG . 5.2 mp -49.83 -40.84 43.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.125 . . . . 0.0 109.354 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 53.4 t -99.82 131.32 24.75 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.535 1.147 . . . . 0.0 109.34 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.439 ' HD3' HH22 ' A' ' 36' ' ' ARG . 18.3 Cg_endo -74.98 58.79 4.99 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.509 1.794 . . . . 0.0 111.028 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.2 mt -144.3 -46.52 0.26 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.343 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 29.6 m-85 -99.83 139.06 36.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 0.0 111.0 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -122.64 150.4 42.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.967 -179.949 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 71.5 mttt -146.53 150.45 35.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.105 . . . . 0.0 109.286 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 60.7 m -99.49 124.68 44.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 0.0 110.43 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 5.7 m -54.75 117.77 14.88 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 0.0 108.356 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -175.72 2.5 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.521 1.8 . . . . 0.0 111.017 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -52.31 131.28 32.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 0.0 109.332 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 113.99 -43.07 1.78 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 2.2 mptp? -111.96 132.37 54.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 0.783 . . . . 0.0 109.35 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 5.5 m120 -139.2 14.76 2.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.57 1.168 . . . . 0.0 109.289 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 79.3 mt -129.72 160.23 34.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.292 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 83.1 m -114.31 131.1 56.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.529 1.143 . . . . 0.0 108.265 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.616 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -111.95 146.54 37.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 110.985 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 12.1 ptmt -137.85 139.62 40.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 109.294 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.44 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 4.8 ttp -116.94 128.05 54.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 111.004 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.575 ' CZ ' ' HB3' ' A' ' 33' ' ' PRO . 13.0 m-85 -128.83 155.3 45.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 111.006 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.447 ' O ' ' N ' ' A' ' 28' ' ' ALA . 1.9 mpp? -99.89 135.28 41.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.569 1.168 . . . . 0.0 111.019 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 56.1 t -66.1 73.58 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.09 -42.37 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -126.37 73.18 73.04 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.299 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 58.49 4.9 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.451 1.764 . . . . 0.0 110.977 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 71.9 t60 -151.87 -45.78 0.11 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 109.592 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 46.9 t -99.76 133.66 21.59 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.556 1.16 . . . . 0.0 109.25 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . 0.575 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 18.4 Cg_endo -75.02 156.0 42.86 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.49 1.784 . . . . 0.0 110.99 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.484 ' CG2' ' O ' ' A' ' 61' ' ' HOH . 40.3 t -108.62 -61.69 2.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.418 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 28.3 mttt -120.67 158.9 26.44 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.845 ' NH1' ' O ' ' A' ' 6' ' ' LEU . 8.0 mtt85 -154.59 127.67 8.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 110.251 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.564 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -159.29 -172.47 26.46 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.533 1.145 . . . . 0.0 111.004 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 43.5 m -102.45 164.21 11.79 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.329 -0.989 . . . . 0.0 108.329 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.0 tt -161.23 165.41 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.306 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 4.0 p-10 -106.36 -55.53 2.31 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.0 p -107.74 136.68 42.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 7.9 t -75.64 114.43 36.35 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.539 1.149 . . . . 0.0 108.314 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -177.32 3.39 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.45 1.763 . . . . 0.0 110.998 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 24.5 ttpt -89.78 167.63 12.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.091 . . . . 0.0 109.339 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.5 m -105.94 166.91 10.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.989 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.9 p -128.5 -178.75 4.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 0.0 109.965 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.6 mt -85.32 -19.0 32.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.485 1.115 . . . . 0.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 48.5 tp -90.87 -63.89 1.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.303 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 13.2 m -106.98 152.65 8.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 37.7 ttmt -125.41 119.02 27.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . 0.44 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 10.8 m-85 -102.54 111.61 24.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.981 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 89.4 t -111.7 132.28 60.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.259 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 5.5 m -107.36 152.2 24.48 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.491 1.12 . . . . 0.0 108.293 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -146.78 142.14 27.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 108.298 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 5.6 p30 -103.38 48.93 0.84 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.286 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.65 146.73 51.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 110.401 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 18.9 m-20 -64.57 140.83 58.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 109.342 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 4.6 mtmp? 42.06 56.95 3.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 21.2 p -100.07 -46.14 5.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 108.325 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 46.2 p-10 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.269 -179.98 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' HOH . . . . . 0.484 ' O ' ' CG2' ' A' ' 34' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.6 mp . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.36 -0.607 . . . . 0.0 109.36 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 17.5 ptpt -128.89 131.14 47.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.292 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.451 ' SG ' ' OD1' ' A' ' 60' ' ' ASN . 3.4 m -138.38 178.08 7.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 108.292 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 56.3 mmtt -98.0 158.66 15.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.433 1.083 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 15.6 mtpt -94.14 -163.56 1.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 0.0 109.282 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 7.2 mp -50.21 -46.76 54.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.266 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.401 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 95.9 t -99.78 136.7 20.18 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.401 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -74.97 59.27 5.12 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.445 1.76 . . . . 0.0 111.005 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 7.9 mt -141.98 -47.2 0.36 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 109.262 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 47.1 m-85 -99.92 135.5 41.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.968 -179.945 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 p -116.59 149.1 40.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 110.007 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 33.1 ttmt -130.69 151.59 50.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.115 . . . . 0.0 109.268 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.1 m -105.12 119.44 39.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 110.331 -179.936 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 56.1 m -55.64 111.39 3.06 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 108.31 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 174.67 12.38 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.497 1.788 . . . . 0.0 110.983 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -47.86 133.04 14.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 109.324 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.92 -41.52 2.2 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.484 1.115 . . . . 0.0 111.022 -179.931 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 77.1 mttt -111.88 140.59 46.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 0.765 . . . . 0.0 109.304 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 41.8 m-80 -145.99 18.7 1.43 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.262 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 33.6 mt -130.02 164.2 24.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.282 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 88.6 m -118.79 127.65 53.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 108.279 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.632 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -107.24 145.16 33.03 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.48 1.112 . . . . 0.0 111.032 179.96 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.508 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 0.0 OUTLIER -136.34 136.02 39.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.282 -179.949 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -115.79 125.36 52.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 0.0 111.024 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.508 ' CZ ' ' HB2' ' A' ' 23' ' ' LYS . 13.1 m-85 -132.66 164.85 25.8 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 110.977 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.436 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.0 mpp? -99.0 140.56 32.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 110.988 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.422 ' O ' ' CG1' ' A' ' 27' ' ' VAL . 10.2 p -67.17 72.26 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 109.281 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -169.41 -42.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.107 . . . . 0.0 109.326 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -132.49 97.39 17.7 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -18.94 18.25 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.54 1.811 . . . . 0.0 110.959 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 77.3 t60 -99.11 23.93 8.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.63 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 54.3 t -134.37 103.57 11.41 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . 0.483 ' HA ' ' CD1' ' A' ' 25' ' ' PHE . 18.2 Cg_endo -75.03 137.05 21.15 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.528 1.804 . . . . 0.0 110.951 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.536 ' CG2' ' O ' ' A' ' 61' ' ' HOH . 14.7 t -103.56 -59.69 3.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.09 . . . . 0.0 109.292 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.455 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 2.6 mttt -127.89 162.81 25.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.455 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 9.3 mtm180 -159.68 133.29 7.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 110.328 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.543 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -163.85 -171.13 29.71 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.511 1.132 . . . . 0.0 111.003 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 34.7 m -99.42 163.57 12.47 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.304 -0.999 . . . . 0.0 108.304 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.9 tt -163.03 160.31 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 7.0 t0 -106.26 -47.17 3.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.261 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 4.8 m -109.05 132.66 56.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.547 1.154 . . . . 0.0 109.296 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 37.2 t -80.98 117.73 69.32 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.097 . . . . 0.0 108.28 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -179.64 5.18 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.512 1.796 . . . . 0.0 111.0 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.7 ttmm -92.01 165.92 12.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.315 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 11.4 m -106.55 162.88 13.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 110.009 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 89.4 p -128.34 -179.17 4.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.017 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.8 mp -83.15 -12.05 57.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.353 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 2.2 tt -95.95 -69.46 0.75 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 9.1 t -99.49 149.36 5.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.083 . . . . 0.0 109.333 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 13.9 tptm -121.99 115.73 23.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.327 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 10.7 m-85 -105.66 114.52 28.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.145 . . . . 0.0 110.961 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.4 t -110.34 138.74 36.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.56 1.163 . . . . 0.0 109.324 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.7 m -118.16 149.62 40.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.467 1.104 . . . . 0.0 108.34 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.3 p -149.09 144.6 26.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 108.291 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 6.3 p30 -105.27 47.73 0.86 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 109.327 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -131.27 152.1 50.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.145 . . . . 0.0 110.408 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 28.4 m-20 -68.91 141.84 54.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.561 1.163 . . . . 0.0 109.271 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 24.1 pttm 42.15 52.48 4.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.15 . . . . 0.0 109.27 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 17.4 p -98.26 -45.53 6.15 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.48 1.113 . . . . 0.0 108.328 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.451 ' OD1' ' SG ' ' A' ' 3' ' ' CYS . 43.7 p-10 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.547 1.154 . . . . 0.0 109.329 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' HOH . . . . . 0.536 ' O ' ' CG2' ' A' ' 34' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . 0.421 HD11 ' H ' ' A' ' 1' ' ' LEU . 2.3 mp . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.333 -0.618 . . . . 0.0 109.333 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 96.7 mttt -122.58 127.2 49.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 109.304 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 4.6 m -129.42 161.85 29.41 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.127 . . . . 0.0 108.286 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 30.9 mmtt -91.71 159.05 16.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.297 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.0 mtpm? -89.89 -163.27 0.98 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.124 . . . . 0.0 109.295 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.7 mp -53.64 -40.52 65.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.333 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.408 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 65.5 t -100.06 132.89 22.04 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.262 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.408 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.1 60.15 5.44 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.534 1.807 . . . . 0.0 110.962 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.9 mt -144.4 -46.22 0.25 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.102 . . . . 0.0 109.318 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 16.3 m-85 -99.36 136.68 38.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 111.003 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 p -131.89 149.95 52.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 110.006 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -140.93 160.93 39.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 32.8 m -90.63 123.64 34.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 110.425 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 35.5 m -56.34 126.94 70.31 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 108.283 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.408 ' O ' ' C ' ' A' ' 16' ' ' ALA . 18.3 Cg_endo -75.03 160.99 39.39 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.469 1.773 . . . . 0.0 110.985 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.408 ' C ' ' O ' ' A' ' 15' ' ' PRO . . . -40.02 130.57 2.07 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.415 ' O ' ' HB3' ' A' ' 40' ' ' ASP . . . 116.39 -43.71 1.6 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.549 1.156 . . . . 0.0 111.032 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 45.1 mttp -104.79 133.43 49.63 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 0.756 . . . . 0.0 109.317 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 14.2 m-80 -139.25 13.97 2.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 65.0 mt -132.69 162.87 30.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.278 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 7.6 m -113.95 111.79 22.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 108.327 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.577 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -93.0 138.14 31.74 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 110.996 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 37.9 ttpt -125.96 137.17 53.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.303 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -115.62 125.93 53.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.966 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.538 ' CE1' ' HA ' ' A' ' 33' ' ' PRO . 0.4 OUTLIER -133.8 147.8 51.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 111.05 179.966 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.469 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -97.93 129.45 44.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 110.987 -179.961 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 69.3 t -66.0 72.97 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 0.0 109.311 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.469 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -166.29 -42.43 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 0.0 109.244 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -124.73 74.65 64.23 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.318 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 57.14 4.46 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.473 1.775 . . . . 0.0 111.011 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 18.5 t-80 -150.48 -46.3 0.12 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 109.64 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.517 ' O ' ' CE2' ' A' ' 25' ' ' PHE . 42.8 t -99.85 135.49 20.46 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . 0.538 ' HA ' ' CE1' ' A' ' 25' ' ' PHE . 18.4 Cg_endo -74.97 154.16 42.45 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.526 1.803 . . . . 0.0 111.012 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.466 HG22 ' SD ' ' A' ' 26' ' ' MET . 36.4 t -102.14 -60.27 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.334 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.501 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 5.9 mttm -134.83 164.8 26.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.501 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 69.3 mtt180 -160.98 120.89 2.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 110.304 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.474 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -155.37 -168.4 18.43 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.506 1.129 . . . . 0.0 110.981 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 92.2 m -103.06 162.96 12.51 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.337 -0.986 . . . . 0.0 108.337 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 2.9 tt -158.26 168.24 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.152 . . . . 0.0 109.312 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . 0.415 ' HB3' ' O ' ' A' ' 17' ' ' GLY . 0.0 OUTLIER -105.18 -59.76 1.71 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.7 m -109.25 130.55 62.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.546 1.154 . . . . 0.0 109.329 179.944 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 12.5 t -63.83 120.34 62.61 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 108.29 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 178.09 7.72 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.528 1.804 . . . . 0.0 110.974 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 73.0 tttt -88.47 161.51 16.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 109.255 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.6 m -103.13 163.63 12.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.019 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 4.1 p -125.31 -178.04 4.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.001 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.4 mt -85.03 -19.37 32.09 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.334 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 38.8 tp -90.49 -65.85 0.98 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.431 1.082 . . . . 0.0 109.28 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 7.4 m -102.25 156.56 4.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 109.262 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 39.2 ttmt -130.38 128.12 40.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 0.0 109.292 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 71.0 m-85 -111.98 126.71 55.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 111.037 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 58.4 t -122.7 124.4 70.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.105 . . . . 0.0 109.305 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.9 m -105.39 141.24 37.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 0.0 108.294 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -140.63 142.95 34.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 108.32 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 30.8 p-10 -98.09 46.11 1.01 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 109.326 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -127.87 154.77 45.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.452 1.095 . . . . 0.0 110.395 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.406 ' O ' ' C ' ' A' ' 58' ' ' LYS . 27.6 m-20 -71.89 142.39 49.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.147 . . . . 0.0 109.344 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 57' ' ' ASP . 18.6 ptmt 40.27 50.33 2.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.327 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 16.0 p -100.36 -39.56 7.93 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 108.33 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 32.6 p-10 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.984 . . . . . . . . 0 0 . 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 . . . . . . . . . . . . . 1.5 tp . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -130.56 119.81 23.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 109.265 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -124.46 177.89 5.68 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 108.286 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 57.2 mmtt -94.81 159.81 14.88 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 29.5 mtpt -100.21 -163.81 1.06 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.519 1.137 . . . . 0.0 109.301 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 6.6 mp -51.27 -43.73 61.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 37.0 t -99.47 133.31 22.02 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.301 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 54.85 3.74 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.483 1.78 . . . . 0.0 111.07 179.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.8 mt -142.11 -45.34 0.34 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 109.317 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 28.0 m-85 -99.24 135.01 41.27 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 1.152 . . . . 0.0 110.996 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 p -117.62 149.24 41.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 110.002 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 48.1 tttp -130.29 140.42 50.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 24.3 m -96.82 119.99 36.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 110.371 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 5.6 m -58.03 114.93 9.6 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 108.27 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -176.25 2.78 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.471 1.774 . . . . 0.0 111.05 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -54.82 132.33 45.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.13 -40.68 2.45 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.492 1.12 . . . . 0.0 111.031 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 77.7 mttt -111.98 136.31 51.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 0.758 . . . . 0.0 109.275 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 41.1 m-80 -144.52 20.84 1.69 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 109.294 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 57.1 mt -130.1 164.02 25.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.32 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 98.1 m -118.25 124.35 47.65 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 108.346 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.55 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -106.88 147.96 29.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 111.01 -179.978 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 3.4 pttt -139.83 134.52 31.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.26 -179.949 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 6.5 ttp -110.48 127.15 55.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.454 1.096 . . . . 0.0 111.012 179.941 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.626 ' CZ ' ' HB3' ' A' ' 33' ' ' PRO . 11.3 m-85 -126.0 169.32 12.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 111.015 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.447 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -113.27 132.73 55.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.431 1.082 . . . . 0.0 110.997 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.445 ' O ' ' CG1' ' A' ' 27' ' ' VAL . 8.3 p -66.31 74.16 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.272 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -170.24 -41.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 109.224 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -124.71 75.13 64.42 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.262 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 58.08 4.79 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.468 1.773 . . . . 0.0 111.004 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 15.9 t-80 -152.38 -47.14 0.1 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.472 1.108 . . . . 0.0 109.612 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 39.6 t -100.69 132.85 21.69 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 109.298 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . 0.626 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 18.3 Cg_endo -75.02 169.98 21.44 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.488 1.783 . . . . 0.0 110.948 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 61.5 t -118.17 -56.89 3.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.116 . . . . 0.0 109.274 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.0 mttm -129.22 160.06 34.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 1.101 . . . . 0.0 109.312 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 23.5 mtm180 -152.87 130.48 11.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 110.323 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.506 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.28 -173.41 30.93 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.481 1.113 . . . . 0.0 110.982 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 39.3 m -99.84 163.34 12.5 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.4 tt -162.2 161.88 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 109.334 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 3.6 p-10 -104.57 -54.29 2.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 109.281 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.0 p -105.5 132.46 52.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.342 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 31.2 t -79.57 119.0 75.43 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 108.257 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 177.95 7.88 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.517 1.799 . . . . 0.0 111.014 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.6 ttmt -90.37 155.97 18.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 109.3 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 40.5 m -93.33 160.24 14.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.992 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 60.6 p -125.76 -176.77 3.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.96 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.1 mt -85.5 -15.7 41.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 55.9 tp -93.33 -68.99 0.77 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -97.13 155.97 3.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.125 . . . . 0.0 109.329 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 38.9 ttpt -125.63 113.84 17.91 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.54 1.15 . . . . 0.0 109.296 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 23.3 m-85 -99.76 113.23 25.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 111.033 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 62.6 t -112.53 131.95 62.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.118 . . . . 0.0 109.283 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.7 m -116.58 148.24 41.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 0.0 108.322 179.916 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -144.6 142.43 30.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.454 1.097 . . . . 0.0 108.331 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 33.3 p-10 -102.61 46.94 0.9 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.295 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -131.68 146.73 52.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 110.372 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 6.6 m-20 -65.07 139.38 58.72 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.148 . . . . 0.0 109.339 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 43.31 57.55 3.77 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 1.152 . . . . 0.0 109.286 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 22.6 p -99.81 -46.58 5.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 108.287 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 -179.975 . . . . . . . . 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 . . . . . . . . . . . . . 1.2 mp . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 64.8 pttt -134.99 146.23 48.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.317 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.8 m -140.06 167.97 20.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 108.285 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 93.4 mttt -96.6 153.32 17.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.3 mtmp? -94.71 -168.57 1.85 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.287 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.5 mp -49.05 -28.56 4.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 53.2 t -102.43 129.89 25.18 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 -15.09 21.19 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.476 1.777 . . . . 0.0 111.022 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 25.4 mt -90.64 5.13 49.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 0.0 109.302 -179.937 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -133.82 135.4 43.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 0.0 111.028 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.7 p -134.19 150.88 51.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 1.161 . . . . 0.0 109.996 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.5 mmtt -148.21 140.46 24.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 62.7 m -82.38 135.97 35.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 110.403 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 9.6 m -70.71 133.35 86.61 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 108.29 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 176.76 9.5 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.455 1.766 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -56.59 129.63 41.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.327 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.49 -42.95 1.8 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.526 1.141 . . . . 0.0 111.009 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 3.9 mptt -102.02 122.38 43.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 0.77 . . . . 0.0 109.265 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 78.9 m-20 -134.48 23.26 3.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.571 1.169 . . . . 0.0 109.271 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 45.7 mt -134.2 160.03 39.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 7.7 m -115.28 118.41 33.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.452 1.095 . . . . 0.0 108.331 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.57 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -100.98 146.93 26.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 111.014 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.83 135.96 33.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 109.292 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 10.4 ttm -113.27 123.3 49.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 111.004 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.639 ' CZ ' ' HB2' ' A' ' 50' ' ' LYS . 18.9 p90 -135.77 160.03 39.81 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 110.97 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.453 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.27 133.13 35.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 110.989 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.455 ' O ' ' CG1' ' A' ' 27' ' ' VAL . 8.0 p -66.21 74.0 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 109.247 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.41 -42.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.261 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.95 77.43 40.46 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 55.45 3.97 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.516 1.798 . . . . 0.0 110.98 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 63.3 t60 -148.69 -47.79 0.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.103 . . . . 0.0 109.568 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 54.6 t -99.9 120.94 55.8 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.431 1.082 . . . . 0.0 109.313 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 175.02 11.79 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.482 1.78 . . . . 0.0 110.975 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.1 t -121.59 -54.44 3.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 109.29 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 16.4 mttt -127.35 157.75 39.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.489 1.118 . . . . 0.0 109.29 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 46.0 mtm180 -152.05 121.89 7.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.335 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.52 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -153.63 -173.0 22.32 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.478 1.111 . . . . 0.0 110.996 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 65.6 m -100.87 164.26 11.92 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.7 tt -163.26 166.82 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.14 . . . . 0.0 109.285 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 2.7 p-10 -110.35 -56.74 2.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.281 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.3 p -104.89 124.88 59.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 109.281 -179.937 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 36.6 t -69.84 119.02 68.69 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 108.29 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.08 176.96 9.24 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.486 1.782 . . . . 0.0 111.011 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 80.5 tttt -87.52 154.84 20.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.1 m -94.97 163.91 13.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 109.979 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 60.3 p -122.93 -177.34 3.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 110.02 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.8 mt -85.25 -16.68 39.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 109.354 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 30.6 tp -92.2 -68.16 0.81 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.331 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 13.6 m -103.88 163.52 3.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.545 1.153 . . . . 0.0 109.266 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.639 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 40.3 mttp -136.8 129.27 30.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.345 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 86.6 m-85 -107.74 100.62 9.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.095 . . . . 0.0 111.057 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 11.6 t -90.27 129.35 41.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.8 m -114.19 145.27 41.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.501 1.126 . . . . 0.0 108.29 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.4 p -138.6 142.68 39.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.091 . . . . 0.0 108.283 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.1 p-10 -100.88 45.64 0.97 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.543 1.152 . . . . 0.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -135.29 152.32 51.38 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.532 1.145 . . . . 0.0 110.367 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.465 ' O ' ' HG2' ' A' ' 58' ' ' LYS . 17.2 m-20 -72.1 147.92 46.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.128 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . 0.465 ' HG2' ' O ' ' A' ' 57' ' ' ASP . 0.0 OUTLIER 39.0 47.29 1.23 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.551 1.157 . . . . 0.0 109.266 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 31.7 p -93.41 -47.57 6.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.127 . . . . 0.0 108.286 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 36.1 p-10 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.521 1.138 . . . . 0.0 109.307 -179.985 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 12.1 ptpt -124.75 128.6 49.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.474 1.109 . . . . 0.0 109.325 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -139.68 177.98 7.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 108.278 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 48.5 mttp -100.88 154.25 18.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.301 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 9.4 mtpp -100.45 -162.56 0.95 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 0.0 109.316 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.1 mp -49.79 -30.27 9.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.254 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 54.4 t -102.61 129.51 25.79 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 109.292 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 -18.31 18.95 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.549 1.815 . . . . 0.0 110.984 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 32.9 mt -88.46 2.85 51.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.118 . . . . 0.0 109.316 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -133.63 135.72 44.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 111.021 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -130.61 150.3 51.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.99 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 38.0 tttm -138.18 166.09 25.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.551 1.157 . . . . 0.0 109.35 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 65.0 m -108.83 123.29 48.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 110.387 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 85.4 m -54.92 114.35 6.86 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 108.316 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 167.61 26.64 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.472 1.775 . . . . 0.0 110.999 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -44.77 137.38 4.01 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.465 1.103 . . . . 0.0 109.29 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 109.09 -38.13 3.48 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.454 1.096 . . . . 0.0 111.007 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 6.2 ptpt -125.06 131.54 53.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.514 0.773 . . . . 0.0 109.278 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 2.7 m120 -136.28 14.67 3.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.269 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 78.4 mt -118.68 161.47 20.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 75.0 m -115.61 124.47 51.05 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.127 . . . . 0.0 108.323 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.547 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -107.74 145.99 32.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.989 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.6 ptpt -140.03 135.8 33.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.27 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 2.1 tmm? -114.79 126.31 54.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 110.998 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.538 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 20.9 p90 -142.44 166.02 25.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 110.992 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.44 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.2 OUTLIER -89.68 132.26 35.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 111.04 179.958 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 10.1 p -66.47 72.79 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.547 1.154 . . . . 0.0 109.319 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.44 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.23 -42.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.11 78.06 32.97 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.543 1.152 . . . . 0.0 109.312 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 58.16 4.78 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.506 1.792 . . . . 0.0 111.007 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 16.0 t-80 -151.62 -46.35 0.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.588 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.1 t -100.84 115.69 65.02 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.474 1.109 . . . . 0.0 109.344 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -179.52 5.07 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.48 1.779 . . . . 0.0 111.014 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 40.5 t -128.23 -51.32 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.558 1.161 . . . . 0.0 109.282 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.468 ' O ' ' HG3' ' A' ' 36' ' ' ARG . 3.9 mttm -126.86 156.79 40.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.327 179.942 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.468 ' HG3' ' O ' ' A' ' 35' ' ' LYS . 0.5 OUTLIER -153.88 127.47 8.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 0.0 110.312 179.985 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.467 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.16 -171.24 28.04 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.493 1.12 . . . . 0.0 110.988 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 58.1 m -99.83 163.58 12.4 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.302 -0.999 . . . . 0.0 108.302 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.8 tt -163.14 157.39 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 10.3 p-10 -99.34 -53.15 3.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 109.336 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.4 p -108.61 135.19 48.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 0.0 109.284 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 12.5 t -81.89 116.58 64.11 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 108.375 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 174.93 11.92 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.493 1.786 . . . . 0.0 111.029 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 27.2 tttp -81.7 170.43 15.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.4 m -109.83 164.33 12.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.437 1.086 . . . . 0.0 110.007 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 22.0 p -125.48 -177.78 4.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.451 1.094 . . . . 0.0 109.994 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.8 mp -84.31 -15.26 47.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 0.0 109.302 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 49.4 tp -94.42 -68.09 0.82 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 3.8 m -104.2 159.47 5.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.277 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.538 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 28.1 ttmt -135.79 127.11 28.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.353 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 15.8 m-85 -108.4 103.67 12.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 111.036 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 18.2 t -99.35 132.01 45.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.286 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 10.4 m -113.73 143.08 45.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 108.297 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -136.57 146.58 46.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 108.329 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 14.0 p-10 -104.82 45.86 0.94 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.326 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.1 p -130.34 153.63 48.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.403 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 19.4 m-20 -72.65 144.12 47.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 67.8 mttm 42.99 50.74 5.36 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.319 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 11.7 p -94.56 -46.17 7.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.113 . . . . 0.0 108.273 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 41.3 p-10 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.267 -179.971 . . . . . . . . 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 . . . . . . . . . . . . . 26.5 mt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 61.5 pttt -135.62 134.74 39.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.306 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.6 m -128.76 169.47 14.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 108.296 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 45.1 mmtt -90.4 155.74 18.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 0.0 109.272 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.499 ' O ' ' NH1' ' A' ' 36' ' ' ARG . 31.6 mtmt -89.67 -169.68 2.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.1 mp -50.61 -36.82 36.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.105 . . . . 0.0 109.355 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 38.7 t -99.81 129.73 28.02 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 57.03 4.44 Favored 'Trans proline' 0 C--N 1.361 1.206 0 O-C-N 124.486 1.782 . . . . 0.0 110.985 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 10.2 mt -144.7 -46.01 0.24 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.107 . . . . 0.0 109.286 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 30.3 m-85 -99.72 136.54 39.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 111.024 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 p -119.41 149.89 41.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.041 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 64.3 tttm -136.32 135.39 38.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 109.3 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 56.7 m -81.87 123.89 29.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.405 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.8 m -60.99 131.53 91.86 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 0.0 108.31 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 177.59 8.39 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.542 1.812 . . . . 0.0 110.971 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -56.07 132.04 49.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.283 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.33 -40.8 2.41 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.52 1.138 . . . . 0.0 110.993 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 49.8 mttp -104.25 135.81 45.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.558 0.799 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 95.0 m-20 -146.52 21.02 1.34 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.3 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 76.7 mt -130.17 163.42 26.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.152 . . . . 0.0 109.332 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 12.8 m -116.26 115.01 25.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 108.252 -179.916 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.623 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -96.39 143.88 27.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 111.012 179.96 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 30.1 ttpt -136.54 133.77 36.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.265 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -113.68 123.72 50.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 110.968 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.43 ' CE2' ' HB2' ' A' ' 50' ' ' LYS . 35.8 p90 -141.29 166.56 24.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 111.011 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.421 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.3 OUTLIER -89.65 130.87 35.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 111.011 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.43 HG13 ' O ' ' A' ' 47' ' ' LEU . 14.9 p -67.01 74.61 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.117 . . . . 0.0 109.327 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.421 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -170.39 -41.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -120.81 78.43 30.82 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.326 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 59.46 5.18 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.49 1.784 . . . . 0.0 111.042 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 66.0 t60 -152.69 -46.23 0.1 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 109.618 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 57.7 t -99.89 116.77 64.41 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 109.285 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . 0.404 ' CG ' ' HE ' ' A' ' 36' ' ' ARG . 18.3 Cg_endo -75.05 -178.05 3.91 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.459 1.768 . . . . 0.0 110.975 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 23.5 t -129.48 -56.44 1.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.13 . . . . 0.0 109.34 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.475 ' C ' ' HG2' ' A' ' 36' ' ' ARG . 4.7 mttt -128.19 150.07 50.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.499 ' NH1' ' O ' ' A' ' 5' ' ' LYS . 1.5 mtt85 -143.81 122.65 12.69 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 110.284 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.573 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -153.51 -168.68 17.6 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.501 1.126 . . . . 0.0 110.99 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 56.3 m -105.9 160.33 15.34 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.8 tt -158.2 167.31 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -109.48 -57.19 2.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 109.332 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.2 p -105.38 124.91 60.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 12.2 t -70.55 118.98 69.66 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.554 1.159 . . . . 0.0 108.313 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 179.21 6.31 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.486 1.782 . . . . 0.0 110.964 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.3 tttm -87.86 159.98 18.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.297 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.3 m -101.02 161.2 13.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.017 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 60.4 p -124.62 -177.41 3.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.992 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . 0.43 ' O ' HG13 ' A' ' 27' ' ' VAL . 7.9 mp -84.95 -13.07 51.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.281 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 38.4 tp -93.53 -67.57 0.85 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -179.946 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 4.2 m -109.55 154.03 11.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.444 1.09 . . . . 0.0 109.272 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.43 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 8.7 mttp -126.7 130.79 51.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 0.0 109.269 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 11.5 m-85 -111.63 108.52 18.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.115 . . . . 0.0 110.994 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 10.9 t -101.98 132.31 48.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 9.6 m -115.31 141.37 48.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 108.323 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -134.69 143.41 47.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 108.252 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.1 p-10 -100.39 47.09 0.94 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 109.29 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -134.61 147.0 50.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 110.414 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 16.9 m-20 -66.37 142.87 57.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 57.9 pttt 39.9 54.7 2.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 109.301 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 30.9 p -100.26 -43.08 6.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.434 1.084 . . . . 0.0 108.237 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 41.9 p-10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.993 . . . . . . . . 0 0 . 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 . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 49.8 mttm -128.3 133.94 48.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.461 ' SG ' ' OD1' ' A' ' 60' ' ' ASN . 2.9 m -140.38 175.32 9.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 108.29 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 29.2 mtmm -98.89 156.29 16.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.105 . . . . 0.0 109.332 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.3 mtmp? -102.16 -163.96 1.05 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.306 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 6.3 mp -49.79 -29.56 8.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.12 . . . . 0.0 109.253 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.421 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 21.8 t -105.15 136.6 19.16 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.338 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . 0.421 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.1 Cg_endo -75.05 -30.06 7.49 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.471 1.774 . . . . 0.0 110.971 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 61.2 mt -78.43 0.96 23.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -127.33 139.05 53.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.56 1.163 . . . . 0.0 110.981 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 p -137.44 150.07 47.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 109.993 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 48.0 tttm -137.7 166.15 24.65 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 17.8 m -107.94 134.12 51.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.128 . . . . 0.0 110.399 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 99.2 m -66.34 114.51 17.34 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 108.294 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 166.71 28.56 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.483 1.78 . . . . 0.0 111.011 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -46.83 131.89 11.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.105 . . . . 0.0 109.325 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.43 -41.87 2.07 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.513 1.133 . . . . 0.0 111.013 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 4.6 mptt -104.8 134.19 48.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 0.733 . . . . 0.0 109.324 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 34.3 m-80 -138.97 17.42 2.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 0.0 109.267 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 52.3 mt -134.44 159.34 41.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 -179.942 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . 0.481 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 72.0 m -115.24 120.03 38.33 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.48 1.112 . . . . 0.0 108.296 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.58 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -100.22 145.56 27.92 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.546 1.154 . . . . 0.0 111.002 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 22.0 pttt -140.85 126.87 19.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 109.329 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 2.6 tmm? -105.32 123.88 48.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.107 . . . . 0.0 111.015 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 18.9 p90 -137.44 161.38 36.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 110.975 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.455 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -89.62 132.04 35.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 111.003 -179.994 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 84.1 t -65.78 73.95 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.287 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.66 -42.52 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.37 78.22 35.55 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 109.297 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 55.21 3.89 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.46 1.768 . . . . 0.0 110.969 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 63.7 t60 -148.92 -47.5 0.15 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.545 1.153 . . . . 0.0 109.622 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 61.5 t -99.85 118.04 62.45 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 176.51 9.83 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.484 1.781 . . . . 0.0 110.957 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 21.4 t -121.7 -59.94 2.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 7.0 mttp -122.0 156.16 34.04 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.521 1.138 . . . . 0.0 109.288 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 75.8 mtm180 -150.92 128.23 11.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 0.0 110.306 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.483 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -160.57 -171.62 26.75 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.444 1.09 . . . . 0.0 110.998 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 62.0 m -100.12 165.31 11.57 Favored 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 108.285 -1.006 . . . . 0.0 108.285 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.3 tt -162.89 160.77 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 109.332 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 13.9 t0 -105.72 -48.04 3.74 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 109.277 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 9.1 p -119.26 127.77 75.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 3.7 t -68.52 119.96 72.07 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 108.276 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -179.7 5.25 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.435 1.755 . . . . 0.0 111.005 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 11.5 tttt -81.31 148.96 29.15 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.447 1.092 . . . . 0.0 109.315 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.6 m -97.62 154.45 17.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.1 . . . . 0.0 110.04 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 69.3 p -116.87 -179.24 3.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 110.043 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 67.3 mt -85.2 -20.48 30.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.3 tt -89.82 -65.14 1.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.311 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 11.5 m -108.09 133.88 51.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 109.304 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 38.4 mttp -112.67 127.96 56.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.247 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 14.5 m-85 -107.58 96.7 6.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 0.0 111.025 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 75.5 t -92.58 136.73 23.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 24.1 m -115.63 152.32 33.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 108.347 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.7 p -145.73 145.5 30.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.13 . . . . 0.0 108.321 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 39.2 p-10 -106.77 49.85 0.79 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -134.25 149.57 50.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.115 . . . . 0.0 110.354 -179.938 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 17.5 m-20 -66.09 141.36 58.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 0.0 109.278 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 61.8 mttp 40.13 56.22 2.58 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 109.325 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 24.7 p -100.57 -44.8 5.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 108.301 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.481 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 37.8 p-10 . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.485 1.116 . . . . 0.0 109.318 179.986 . . . . . . . . 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 . . . . . . . . . . . . . 3.6 mm? . . . . . 0 N--CA 1.452 -0.36 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.8 tptt -124.9 122.45 37.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 109.283 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -133.8 -176.74 4.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.14 . . . . 0.0 108.32 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 52.1 mmtt -106.61 165.08 11.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.327 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 25.8 mtmt -92.84 -165.14 1.28 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.304 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.45 ' O ' ' CZ ' ' A' ' 36' ' ' ARG . 6.5 mp -54.09 -43.44 70.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.279 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 92.2 t -99.95 136.21 20.24 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 109.274 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 60.84 5.55 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.529 1.805 . . . . 0.0 110.99 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 7.7 mt -142.76 -46.83 0.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.249 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 70.5 m-85 -99.63 143.94 29.29 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 111.015 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.6 p -116.15 151.07 36.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 110.019 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 22.7 ttmt -130.64 148.1 52.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 34.6 m -104.52 123.18 47.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.1 . . . . 0.0 110.399 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 80.1 m -54.96 123.75 48.63 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 108.286 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -178.89 4.48 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.487 1.783 . . . . 0.0 111.0 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -62.43 131.82 50.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 110.3 -38.75 3.16 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.512 1.132 . . . . 0.0 111.023 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 2.7 mptt -96.84 133.96 40.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 0.75 . . . . 0.0 109.302 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 33.3 m-80 -137.78 12.25 2.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 50.1 mt -130.86 173.12 11.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 29.2 m -122.99 139.28 54.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 108.354 179.955 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.608 ' CE2' ' HA3' ' A' ' 37' ' ' GLY . 0.2 OUTLIER -120.67 146.46 46.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 110.978 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.2 pttt -137.74 126.12 23.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.14 . . . . 0.0 109.289 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 6.8 ttm -99.73 130.56 45.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.983 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.525 ' CZ ' ' HA ' ' A' ' 33' ' ' PRO . 9.6 m-85 -130.44 163.72 26.33 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.493 1.121 . . . . 0.0 111.023 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.459 ' SD ' HG22 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -105.31 131.7 52.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 110.965 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.419 ' CG2' ' O ' ' A' ' 48' ' ' LEU . 30.9 m -67.15 74.21 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.431 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -170.78 -41.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -125.1 74.72 67.21 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.327 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 64.67 6.08 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.499 1.789 . . . . 0.0 110.942 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 67.7 t60 -158.54 -44.75 0.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.62 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 60.5 t -99.84 132.31 23.13 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.283 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . 0.525 ' HA ' ' CZ ' ' A' ' 25' ' ' PHE . 18.2 Cg_endo -75.04 158.06 42.25 Favored 'Trans proline' 0 C--N 1.361 1.204 0 O-C-N 124.456 1.766 . . . . 0.0 111.003 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.459 HG22 ' SD ' ' A' ' 26' ' ' MET . 38.2 t -107.49 -62.09 2.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 109.27 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 2.7 mttm -127.5 160.31 31.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.45 ' CZ ' ' O ' ' A' ' 6' ' ' LEU . 0.0 OUTLIER -146.71 129.14 15.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 110.307 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.608 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -159.41 -177.76 32.79 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.532 1.145 . . . . 0.0 111.031 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 40.7 m -100.03 157.56 16.46 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.1 tt -151.13 166.93 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -110.04 -58.47 2.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.316 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.1 p -105.15 125.74 60.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 12.3 t -67.17 113.86 15.65 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 108.291 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 -179.07 4.64 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.472 1.775 . . . . 0.0 110.968 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 23.4 tttm -89.71 172.51 8.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.318 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 16.3 m -110.18 153.03 25.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 110.035 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 3.2 p -113.98 -179.65 3.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.107 . . . . 0.0 110.023 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.7 mt -85.29 -19.82 30.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.337 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . 0.419 ' O ' ' CG2' ' A' ' 27' ' ' VAL . 58.7 tp -89.75 -64.74 1.1 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 0.0 109.316 179.936 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 2.2 p -105.27 158.04 5.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.11 . . . . 0.0 109.254 -179.948 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.15 138.9 53.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.17 . . . . 0.0 109.287 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 10.4 m-85 -121.43 116.92 25.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 110.98 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 90.6 t -117.28 126.75 74.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.311 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 2.0 m -109.14 160.12 16.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 108.297 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -158.84 150.99 21.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 108.294 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.9 p-10 -105.01 49.79 0.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.548 1.155 . . . . 0.0 109.319 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -135.8 155.02 51.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.358 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 11.3 m-20 -73.65 145.5 45.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 109.303 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 44.32 44.94 7.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.304 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 3.7 p -93.63 -38.02 11.56 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 108.303 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 48.2 p-10 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.322 179.996 . . . . . . . . 0 0 . 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 . . . . . . . . . . . . . 4.2 mm? . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -131.57 135.89 47.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.268 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -138.12 176.35 8.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 0.0 108.247 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 54.7 mtmt -91.52 153.36 19.84 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.445 1.091 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 4.7 mtpt -91.4 -170.37 2.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.128 . . . . 0.0 109.296 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.3 mp -49.64 -42.91 46.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.536 1.147 . . . . 0.0 109.3 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 47.3 t -99.6 132.89 22.35 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.442 1.089 . . . . 0.0 109.291 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 57.41 4.55 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.549 1.815 . . . . 0.0 110.986 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.4 mt -143.53 -46.67 0.29 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 109.35 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.8 m-85 -100.9 136.59 40.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 0.0 110.977 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -116.33 150.34 37.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.101 . . . . 0.0 109.986 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 24.4 mttt -140.76 143.22 34.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.135 . . . . 0.0 109.299 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.1 m -92.4 131.55 37.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.522 1.139 . . . . 0.0 110.391 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 79.9 m -60.53 112.43 5.56 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 108.314 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 177.25 8.83 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.487 1.783 . . . . 0.0 111.008 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -50.05 132.75 23.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.281 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 113.07 -41.56 2.19 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.467 1.104 . . . . 0.0 110.981 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 5.0 mptt -110.12 137.16 48.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 0.778 . . . . 0.0 109.322 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 37.8 m-80 -140.63 14.75 2.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.316 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.1 mt -132.17 167.29 20.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.6 m -118.67 125.74 50.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.143 . . . . 0.0 108.298 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.625 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -106.25 146.0 30.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 110.964 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -138.51 131.82 30.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.27 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 20.0 ttt -107.76 127.39 53.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.56 1.163 . . . . 0.0 111.015 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.645 ' CZ ' ' HB3' ' A' ' 33' ' ' PRO . 11.5 m-85 -127.43 171.01 11.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.109 . . . . 0.0 110.994 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.401 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -115.37 134.83 54.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 111.038 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.459 ' O ' ' CG1' ' A' ' 27' ' ' VAL . 7.2 p -67.87 74.98 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.267 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.401 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -171.78 -40.81 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.557 1.161 . . . . 0.0 109.304 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -125.33 74.2 67.93 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 56.1 4.13 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.541 1.811 . . . . 0.0 111.022 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 67.0 t60 -149.99 -47.06 0.13 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.441 1.088 . . . . 0.0 109.599 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 40.2 t -101.15 133.39 20.99 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.465 1.103 . . . . 0.0 109.317 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . 0.645 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 18.2 Cg_endo -74.99 173.21 14.89 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.487 1.783 . . . . 0.0 110.989 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 59.0 t -121.82 -55.69 3.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.524 ' O ' ' HG3' ' A' ' 36' ' ' ARG . 16.9 mttt -129.73 159.71 35.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.29 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.552 ' HG2' ' NH1' ' A' ' 36' ' ' ARG . 0.3 OUTLIER -151.88 130.74 12.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 110.288 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.577 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.87 -173.81 32.02 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.43 1.081 . . . . 0.0 111.002 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 40.3 m -99.9 160.1 14.57 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.311 -0.996 . . . . 0.0 108.311 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.8 tt -156.07 163.54 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 109.254 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 17.9 t0 -105.74 -50.52 3.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.545 1.153 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.6 m -112.24 136.32 48.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.554 1.159 . . . . 0.0 109.341 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 29.4 t -82.83 116.16 62.53 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 108.262 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 177.86 8.05 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.523 1.802 . . . . 0.0 110.969 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 27.0 tptt -88.58 154.52 20.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 9.5 m -91.84 165.26 13.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.113 . . . . 0.0 110.032 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 6.4 p -129.87 -178.61 4.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 110.013 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.9 mt -84.87 -18.11 35.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.321 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 51.5 tp -90.58 -65.92 0.97 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.26 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 3.7 m -104.72 154.83 6.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.3 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 4.8 tppt? -125.79 122.46 36.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 1.098 . . . . 0.0 109.311 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 11.3 m-85 -109.17 103.37 12.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 111.02 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 76.9 t -100.64 134.57 40.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.3 m -116.27 153.06 32.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 108.31 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -151.33 143.95 24.32 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.478 1.111 . . . . 0.0 108.3 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 6.0 p30 -104.8 47.43 0.87 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.274 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -130.95 149.83 52.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.358 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 18.8 m-20 -66.48 140.13 58.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 109.331 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 26.9 mtmm 43.01 55.06 4.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.288 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 18.4 p -100.05 -44.88 5.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 108.29 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.6 p-10 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.266 -179.965 . . . . . . . . 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 . . . . . . . . . . . . . 12.5 mt . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.8 ptpt -105.63 140.76 38.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 109.339 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.435 ' SG ' ' OD1' ' A' ' 60' ' ' ASN . 1.8 m -140.0 176.98 8.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 108.308 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 49.5 mttp -89.83 150.49 22.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 7.6 mtpt -94.28 -167.76 1.73 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.261 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.5 mt -49.62 -43.65 46.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.323 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 31.5 t -99.59 132.97 22.23 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 109.276 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.08 54.41 3.67 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.495 1.787 . . . . 0.0 110.992 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.7 mt -141.69 -45.9 0.36 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.266 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 47.6 m-85 -99.83 134.9 42.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.091 . . . . 0.0 111.007 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 p -121.47 149.81 42.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 110.027 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 29.5 mttp -139.1 162.33 35.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.264 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.4 m -111.2 121.68 45.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.476 1.11 . . . . 0.0 110.389 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 6.1 m -54.89 113.36 5.25 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 0.0 108.247 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 176.57 9.75 Favored 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.471 1.774 . . . . 0.0 110.974 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -44.22 131.73 6.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.242 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.94 -42.83 1.82 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.463 1.102 . . . . 0.0 111.011 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 16.3 mtmm -114.36 141.06 48.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 0.762 . . . . 0.0 109.329 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.6 m-80 -146.75 19.36 1.3 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 56.7 mt -132.63 160.91 35.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 109.263 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 85.8 m -117.16 125.89 51.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 108.341 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.578 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -106.28 146.72 30.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 110.992 -179.978 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 36.7 pttt -140.85 131.26 25.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.125 . . . . 0.0 109.299 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 2.8 tmm? -109.57 125.99 53.11 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 111.033 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.518 ' CZ ' ' HB2' ' A' ' 50' ' ' LYS . 25.1 p90 -136.1 158.12 45.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.484 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -89.76 133.92 34.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 110.98 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 99.1 t -65.7 72.44 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.471 1.107 . . . . 0.0 109.266 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.484 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -165.22 -42.45 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.12 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.19 77.63 33.35 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.349 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 57.47 4.6 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.529 1.805 . . . . 0.0 111.036 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 55.4 t60 -152.01 -49.48 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 109.566 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 46.9 t -99.81 123.16 48.53 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 0.0 109.326 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 177.82 8.08 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.545 1.813 . . . . 0.0 110.953 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 26.3 t -123.43 -56.94 2.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.098 . . . . 0.0 109.316 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.457 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 3.3 mttm -122.75 153.9 38.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' ARG . . . . . 0.457 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 16.3 mtt180 -148.27 123.56 10.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.35 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.524 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -155.25 -173.8 24.39 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.493 1.12 . . . . 0.0 111.004 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 31.8 m -99.79 165.61 11.5 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 2.9 tt -164.67 159.46 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.141 . . . . 0.0 109.32 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.5 p-10 -105.31 -52.5 2.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.2 p -110.67 124.91 67.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 7.1 t -67.45 117.02 43.05 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 108.277 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -179.58 5.14 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.454 1.765 . . . . 0.0 110.963 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 35.6 ttpt -84.25 156.07 22.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.249 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.2 m -99.03 160.54 14.19 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 110.02 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.8 p -121.72 -179.96 4.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.113 . . . . 0.0 109.987 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -84.99 -17.82 36.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 0.0 109.342 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 17.8 tp -90.25 -66.0 0.96 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 19.1 m -112.57 142.68 24.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 109.288 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' LYS . . . . . 0.518 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 59.4 mttm -115.38 131.46 56.92 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 86.1 m-85 -108.71 93.05 4.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 111.007 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 6.2 t -89.95 132.29 35.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.105 . . . . 0.0 109.327 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 8.0 m -111.28 152.76 26.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.56 1.163 . . . . 0.0 108.319 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.3 p -146.03 144.53 30.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 108.309 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 5.9 p30 -103.96 48.57 0.84 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.84 147.54 51.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 110.402 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 8.1 m-20 -65.25 140.94 58.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 3.2 mtpm? 41.01 56.12 3.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 27.7 p -100.27 -44.76 5.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 108.264 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.435 ' OD1' ' SG ' ' A' ' 3' ' ' CYS . 30.4 p-10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.1 . . . . 0.0 109.305 -179.99 . . . . . . . . 1 1 . 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 . . . . . . . . . . . . . 1.2 mt . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 52.2 pttt -122.22 123.66 42.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.341 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -126.22 179.59 5.19 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.472 1.107 . . . . 0.0 108.312 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 20.6 mtpp -91.66 150.61 21.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.371 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.8 mtpt -90.75 -169.83 2.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.275 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 4.8 mp -49.91 -37.52 31.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.409 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 23.7 t -100.37 129.59 27.67 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.321 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.409 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.6 Cg_endo -74.92 55.34 3.87 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.536 1.808 . . . . 0.0 111.018 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 11.6 mt -144.95 -45.58 0.23 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 109.267 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 39.5 m-85 -99.7 136.73 39.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 111.044 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 p -118.85 149.26 41.85 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.523 1.139 . . . . 0.0 110.023 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 6.8 tptm -140.48 149.9 43.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.329 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.2 m -97.18 123.67 41.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 110.386 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 6.6 m -55.29 119.09 21.18 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.562 1.164 . . . . 0.0 108.326 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 171.77 17.68 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.521 1.8 . . . . 0.0 111.004 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -44.95 131.49 7.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.89 -43.72 1.63 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.466 1.104 . . . . 0.0 110.984 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.4 mttt -111.87 126.38 55.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 0.782 . . . . 0.0 109.31 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 88.6 m-20 -132.84 16.56 4.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 77.8 mt -127.25 162.43 26.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.259 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 67.7 m -117.3 128.35 54.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 108.26 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.61 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -109.85 145.67 36.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.517 1.136 . . . . 0.0 110.966 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.8 ptmt -139.8 131.94 28.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.33 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 4.0 ttt -109.79 128.77 55.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 110.983 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.479 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 29.9 p90 -150.22 171.6 16.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.992 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.446 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.9 mpp? -89.41 133.19 34.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.502 1.126 . . . . 0.0 110.984 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.633 HG13 ' O ' ' A' ' 27' ' ' VAL . 12.1 p -66.85 72.02 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.559 1.162 . . . . 0.0 109.312 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -169.38 -42.14 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.327 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -127.12 99.05 28.95 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.141 . . . . 0.0 109.321 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -19.8 17.49 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.479 1.778 . . . . 0.0 111.029 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 31.5 t-80 -92.53 13.88 18.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 109.61 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 98.9 t -131.93 91.61 32.37 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.49 1.118 . . . . 0.0 109.299 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 169.94 21.52 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.469 1.773 . . . . 0.0 111.013 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 40.4 t -130.21 -58.52 1.02 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 109.269 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.2 mttm -126.91 160.77 30.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.287 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 3.3 mtt85 -154.28 128.38 8.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.105 . . . . 0.0 110.329 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.547 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.17 -174.33 31.93 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.507 1.13 . . . . 0.0 111.022 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 58.7 m -99.83 163.58 12.4 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.6 tt -161.91 164.47 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -105.94 -59.71 1.74 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 4.9 p -103.47 125.96 57.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 13.6 t -68.65 119.77 71.13 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 108.255 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -179.28 4.81 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.467 1.772 . . . . 0.0 110.993 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 21.9 tptt -89.68 158.18 17.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.127 . . . . 0.0 109.266 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.1 m -102.37 160.35 14.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.037 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 6.5 p -116.62 -176.16 2.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.122 . . . . 0.0 110.005 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -85.18 -14.8 45.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.299 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.8 tt -97.66 -69.97 0.74 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 109.354 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 11.5 m -94.65 164.29 2.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.298 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.479 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 1.0 OUTLIER -142.47 129.96 21.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 109.284 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.8 m-85 -111.48 98.44 7.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.11 . . . . 0.0 110.976 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 3.5 t -90.17 131.68 36.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.454 1.096 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.2 m -114.21 149.81 35.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 0.0 108.292 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -148.26 150.28 33.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 108.276 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 13.3 p-10 -107.62 51.19 0.75 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 2.0 p -134.71 155.09 51.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.462 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 14.2 m-20 -71.35 138.53 49.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 42.8 mtpt 46.08 52.75 9.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.296 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.436 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 0.8 OUTLIER -89.24 -46.57 8.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.536 1.148 . . . . 0.0 108.284 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.436 ' N ' ' SG ' ' A' ' 59' ' ' CYS . 35.9 p-10 . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.117 . . . . 0.0 109.323 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 54.7 mt . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 21.8 ptmt -133.85 149.29 51.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.3 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.415 ' HB3' ' OD1' ' A' ' 60' ' ' ASN . 1.8 m -139.89 -179.65 6.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 108.326 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 97.4 mttt -93.97 156.57 16.54 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.4 mtpm? -92.61 -168.46 1.97 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.143 . . . . 0.0 109.293 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 7.0 mp -49.86 -45.76 50.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.515 ' CG1' HD12 ' A' ' 9' ' ' LEU . 43.5 t -99.68 135.73 20.48 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.314 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.422 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.07 55.21 3.91 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.489 1.784 . . . . 0.0 110.939 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.515 HD12 ' CG1' ' A' ' 7' ' ' VAL . 7.7 mt -138.88 -46.56 0.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.277 179.95 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 61.7 m-85 -99.92 134.9 42.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.951 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -119.81 150.14 40.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.976 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 5.2 tptp -136.43 162.23 33.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 109.294 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.1 m -113.37 125.28 54.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 110.415 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.6 m -65.78 115.82 26.31 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.088 . . . . 0.0 108.304 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -178.92 4.49 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.506 1.792 . . . . 0.0 111.031 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -52.32 134.06 34.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 109.293 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.05 -41.43 2.23 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.481 1.113 . . . . 0.0 111.049 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 48.1 mttp -112.46 121.41 44.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 0.759 . . . . 0.0 109.28 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 85.4 m-20 -130.37 18.81 5.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.14 . . . . 0.0 109.324 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 82.3 mt -129.11 164.32 23.56 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 -179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 85.3 m -120.48 125.73 48.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 108.264 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.62 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -104.3 145.84 29.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 111.023 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 10.7 pttt -139.6 132.49 29.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.275 -179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.608 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 1.6 tmm? -111.21 124.85 53.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 111.036 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.546 ' CZ ' ' HB3' ' A' ' 33' ' ' PRO . 11.0 m-85 -124.0 148.11 47.25 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.497 1.123 . . . . 0.0 111.045 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.502 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -94.98 133.96 38.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 110.98 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.681 HG13 ' O ' ' A' ' 27' ' ' VAL . 9.3 p -66.19 73.43 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 109.279 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.44 -42.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 0.0 109.288 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -124.74 74.73 64.41 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 57.41 4.59 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.502 1.79 . . . . 0.0 110.992 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 15.1 t-80 -152.09 -47.67 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 109.607 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.404 ' HA ' ' HD3' ' A' ' 33' ' ' PRO . 38.9 t -101.24 134.96 20.01 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.113 . . . . 0.0 109.291 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 33' ' ' PRO . . . . . 0.546 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 18.5 Cg_endo -74.98 157.36 42.92 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.503 1.791 . . . . 0.0 111.017 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.502 HG21 ' SD ' ' A' ' 26' ' ' MET . 72.8 t -106.16 -56.25 5.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.294 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.428 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 10.9 mttm -127.97 157.6 40.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.138 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.428 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 6.9 mtm180 -153.88 130.35 10.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 110.292 179.942 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.571 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.07 -173.57 30.91 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.488 1.117 . . . . 0.0 111.036 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 67.8 m -99.84 162.67 12.85 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.7 tt -162.74 164.74 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 4.8 p-10 -108.57 -55.81 2.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.117 . . . . 0.0 109.341 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 40.3 t -106.13 125.84 61.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.271 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 8.4 t -69.27 120.97 80.29 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 108.334 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -179.89 5.43 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.498 1.788 . . . . 0.0 110.991 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 26.0 tptt -87.98 149.94 23.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 7.6 m -91.76 157.66 16.79 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 110.038 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 59.7 p -119.4 -179.02 3.73 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.986 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.0 mt -84.92 -19.64 31.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 109.336 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.9 tt -90.69 -65.13 1.04 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 16.7 m -102.87 146.24 11.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.089 . . . . 0.0 109.291 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 52.6 mtpt -119.54 116.53 26.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 109.309 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.608 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 10.6 m-85 -100.86 107.75 19.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.552 1.158 . . . . 0.0 110.996 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 91.3 t -105.28 134.86 45.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 0.0 109.36 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 17.0 m -113.91 149.35 35.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 108.297 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -144.18 146.0 32.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 108.31 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 5.4 p30 -104.99 49.96 0.8 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 109.261 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -135.0 146.96 49.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 0.0 110.424 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 19.2 m-20 -63.8 140.64 58.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.107 . . . . 0.0 109.285 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 52.7 mtmt 40.95 57.14 2.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 109.316 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 20.3 p -100.05 -43.56 6.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 108.296 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.415 ' OD1' ' HB3' ' A' ' 3' ' ' CYS . 52.7 p-10 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.266 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 1' ' ' LEU . . . . . 0.559 ' O ' HG23 ' A' ' 13' ' ' THR . 17.2 mt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 55.6 pttt -132.62 129.5 38.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.8 m -133.57 173.77 11.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 108.291 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 33.1 mtmm -90.6 153.46 20.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 0.0 109.277 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 27.8 mtmt -89.82 -162.23 0.86 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.277 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.615 HD13 ' HA ' ' A' ' 35' ' ' LYS . 2.6 mm? -52.05 -44.68 64.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.414 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 51.0 t -100.01 135.3 20.44 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.285 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.414 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.06 56.96 4.45 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.545 1.813 . . . . 0.0 110.963 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.9 mt -141.99 -46.45 0.35 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 47.4 m-85 -99.46 135.64 40.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.561 1.163 . . . . 0.0 111.034 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 p -123.25 150.01 44.02 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.526 1.141 . . . . 0.0 110.032 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.3 tptt -139.29 155.25 47.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.559 HG23 ' O ' ' A' ' 1' ' ' LEU . 98.2 m -96.88 126.04 41.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 110.424 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.7 m -63.44 129.36 93.55 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.156 . . . . 0.0 108.288 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 168.68 24.28 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.553 1.817 . . . . 0.0 111.003 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -44.91 130.87 7.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.67 -43.15 1.73 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.513 1.133 . . . . 0.0 111.04 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 85.5 mttt -108.38 133.63 52.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 0.78 . . . . 0.0 109.275 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 2.9 m120 -144.0 20.37 1.78 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.13 . . . . 0.0 109.261 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 63.6 mt -131.29 159.94 36.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 3.7 m -113.96 118.54 34.43 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 108.251 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.594 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -98.91 143.57 29.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 110.964 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 22.0 ttmt -132.8 136.29 46.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 3.9 ttt -114.5 123.96 50.69 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.56 1.162 . . . . 0.0 110.983 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.559 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 17.3 p90 -138.91 160.25 40.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 110.982 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.443 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.17 131.84 35.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 110.986 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.632 HG23 ' O ' ' A' ' 27' ' ' VAL . 29.5 m -66.13 74.42 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 109.283 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.58 -42.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.456 1.098 . . . . 0.0 109.326 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.7 77.79 38.35 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.279 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 57.9 4.73 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.516 1.798 . . . . 0.0 111.001 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 70.8 t60 -151.31 -46.18 0.11 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.616 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 46.3 t -100.14 123.18 47.81 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 109.29 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 179.14 6.39 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.565 1.824 . . . . 0.0 110.99 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.419 HG23 ' HA ' ' A' ' 25' ' ' PHE . 38.8 t -127.77 -55.58 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.325 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.615 ' HA ' HD13 ' A' ' 6' ' ' LEU . 16.0 mttt -129.68 162.28 28.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.305 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.437 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 5.1 mtm180 -155.89 124.27 5.86 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 110.29 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.518 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -154.03 -168.15 17.18 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.554 1.158 . . . . 0.0 110.975 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 54.8 m -103.86 162.67 12.92 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.329 -0.989 . . . . 0.0 108.329 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.1 tt -162.29 164.4 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 10.1 p-10 -109.49 -53.71 2.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.265 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 38.8 t -108.45 125.3 65.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.284 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 8.8 t -70.29 119.26 70.99 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 108.317 179.931 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 178.59 7.05 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.479 1.779 . . . . 0.0 111.018 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 1.9 tttp -89.07 157.5 18.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 0.0 109.303 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.1 m -95.46 164.19 12.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.011 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.2 p -125.09 -177.48 3.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.976 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 47' ' ' LEU . . . . . 0.443 ' O ' HG21 ' A' ' 27' ' ' VAL . 7.9 mp -85.04 -16.36 40.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.103 . . . . 0.0 109.344 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 48' ' ' LEU . . . . . 0.627 ' O ' HG22 ' A' ' 27' ' ' VAL . 43.2 tp -94.31 -67.28 0.86 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 109.334 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 7.9 m -104.04 159.72 4.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.285 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.559 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 62.5 mttt -134.25 133.34 40.71 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.549 1.156 . . . . 0.0 109.319 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 11.1 m-85 -115.53 118.06 32.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.982 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 12.2 t -113.58 128.47 70.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 109.295 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.1 m -112.05 141.26 45.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 108.287 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -136.05 143.99 44.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 108.281 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 2.7 p-10 -98.55 46.22 1.0 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 109.295 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -130.95 148.47 52.71 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 110.415 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 45.2 m-20 -67.34 139.93 57.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 0.0 109.281 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 64.7 mttm 43.61 54.07 5.61 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.562 1.164 . . . . 0.0 109.32 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 18.9 p -100.52 -41.54 6.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 108.305 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 40.6 p-10 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 179.97 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 1' ' ' LEU . . . . . 0.465 HD13 ' HA ' ' A' ' 1' ' ' LEU . 3.1 mm? . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 21.6 ptmt -124.63 140.5 52.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.286 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.0 m -137.16 168.76 18.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 108.247 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 16.5 mmtp -91.49 157.27 17.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 109.307 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 29.2 mtmt -89.67 -166.64 1.64 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.5 mp -51.16 -40.9 59.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.48 1.113 . . . . 0.0 109.28 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.431 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 62.6 t -99.99 132.77 22.28 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 109.278 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.431 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.3 Cg_endo -75.01 60.0 5.34 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.512 1.796 . . . . 0.0 110.99 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.9 mt -144.42 -46.56 0.25 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 109.314 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 36.6 m-85 -99.52 135.68 40.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 111.066 179.955 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.4 p -125.97 147.85 49.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 110.019 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 37.0 mtpt -140.5 145.91 37.48 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 109.32 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.1 m -88.3 124.91 34.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.425 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 5.0 m -59.07 132.31 87.26 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 108.312 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 175.16 11.61 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.511 1.795 . . . . 0.0 111.0 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -52.08 131.54 32.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.326 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 113.78 -41.68 2.14 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.494 1.121 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 80.9 mttt -109.03 134.2 51.98 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 0.763 . . . . 0.0 109.32 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 88.7 m-20 -145.5 25.6 1.34 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 30.7 mt -134.2 159.99 39.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.577 1.173 . . . . 0.0 109.31 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 6.2 m -114.56 119.56 37.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.557 1.161 . . . . 0.0 108.32 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.606 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -102.38 148.03 25.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 111.01 179.958 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 10.6 ptpt -139.05 134.39 32.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.29 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 3.4 ttp -111.63 125.5 54.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 111.009 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.67 ' CZ ' ' HB2' ' A' ' 50' ' ' LYS . 7.7 p90 -134.75 156.03 49.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 111.001 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.485 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.1 mpp? -89.76 135.48 33.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.124 . . . . 0.0 111.008 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.696 HG13 ' O ' ' A' ' 27' ' ' VAL . 8.2 p -65.66 72.24 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.485 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -164.61 -42.31 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 109.291 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.98 77.18 40.68 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.299 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 54.69 3.73 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.486 1.782 . . . . 0.0 111.012 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 53.2 t60 -148.65 -50.29 0.16 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.582 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 46.4 t -100.03 127.17 34.21 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 178.6 7.05 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.509 1.794 . . . . 0.0 111.02 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.481 HG21 ' SD ' ' A' ' 26' ' ' MET . 23.4 t -124.98 -55.08 2.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.292 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.7 mttm -125.51 158.74 33.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.153 . . . . 0.0 109.306 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 12.3 mtm180 -151.03 124.0 8.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.096 . . . . 0.0 110.308 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.573 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -152.39 -170.16 18.58 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.517 1.135 . . . . 0.0 110.999 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 34.7 m -104.05 163.59 12.28 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.334 -0.987 . . . . 0.0 108.334 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.3 tt -162.51 163.28 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.132 . . . . 0.0 109.301 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.2 p-10 -111.25 -48.39 3.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.446 1.091 . . . . 0.0 109.291 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.2 p -109.96 124.74 66.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 109.322 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 26.1 t -72.81 116.06 46.27 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.451 1.095 . . . . 0.0 108.309 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -179.42 4.97 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.493 1.786 . . . . 0.0 110.983 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.2 tttm -88.85 169.97 11.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.308 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.0 m -109.99 161.63 15.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.013 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 75.5 p -123.63 -177.0 3.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.99 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 65.0 mt -85.09 -18.16 35.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.286 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 22.9 tp -90.89 -67.71 0.83 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.285 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 27.6 m -106.84 159.4 6.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.306 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.67 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 0.2 OUTLIER -136.79 131.34 33.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.127 . . . . 0.0 109.343 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.7 m-85 -111.58 107.46 16.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.552 1.157 . . . . 0.0 111.013 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.2 t -97.54 130.06 46.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.27 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 2.8 m -112.68 147.39 36.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 108.315 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.3 p -140.87 145.6 36.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 108.299 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.3 p-10 -103.92 49.27 0.82 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.318 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -137.23 147.19 45.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.15 . . . . 0.0 110.401 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 58' ' ' LYS . 33.2 m-20 -65.63 143.63 57.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 57' ' ' ASP . 57.7 pttt 39.63 54.78 2.45 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.467 1.105 . . . . 0.0 109.279 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 31.3 p -99.54 -42.75 6.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 108.301 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 39.0 p-10 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.294 -179.981 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 1' ' ' LEU . . . . . 0.463 ' O ' HG23 ' A' ' 13' ' ' THR . 42.3 mt . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 47.1 mtpt -124.76 128.28 48.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.312 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.6 m -137.28 164.48 28.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 108.333 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 32.0 mmtt -91.04 157.78 17.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 109.323 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 25.8 mtpt -89.77 -167.57 1.89 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.328 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.6 mp -52.01 -38.88 58.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.312 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.401 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 42.2 t -99.86 131.76 24.0 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 109.229 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.401 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.3 Cg_endo -75.04 56.76 4.38 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.495 1.787 . . . . 0.0 110.978 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.9 mt -141.73 -46.2 0.36 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 19.1 m-85 -99.66 144.3 28.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 111.023 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 p -138.22 150.25 46.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 110.027 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.1 tptm -142.27 165.11 28.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.252 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.463 HG23 ' O ' ' A' ' 1' ' ' LEU . 55.8 m -97.85 124.35 42.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 110.39 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 14.3 m -57.13 132.89 80.6 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 108.308 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 160.79 39.8 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.459 1.768 . . . . 0.0 110.977 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -41.12 130.69 2.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.09 -43.81 1.59 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.438 1.086 . . . . 0.0 111.028 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.51 132.43 48.56 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 0.749 . . . . 0.0 109.299 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 2.7 m-20 -141.04 20.46 2.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 109.291 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 39.9 mt -135.51 157.6 46.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.339 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.409 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 3.5 m -113.58 112.95 24.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.491 1.119 . . . . 0.0 108.309 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.511 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.6 OUTLIER -95.55 148.77 22.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.557 1.16 . . . . 0.0 111.038 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.2 ptpt -139.2 131.53 28.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.273 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 3.8 ttt -106.03 122.28 45.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 110.979 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.497 ' CE1' ' HB2' ' A' ' 50' ' ' LYS . 5.8 p90 -134.58 159.21 41.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 110.994 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.481 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -89.61 134.14 34.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 111.016 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.495 ' O ' HG12 ' A' ' 27' ' ' VAL . 78.4 t -65.62 72.52 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.334 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.481 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -165.14 -42.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.338 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.77 77.55 38.88 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.94 55.74 4.0 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.512 1.796 . . . . 0.0 111.011 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 13.4 t-80 -149.98 -49.06 0.13 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.646 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 54.6 t -99.99 120.55 56.65 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.142 . . . . 0.0 109.292 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 175.74 10.82 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.479 1.778 . . . . 0.0 111.01 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.41 HG23 ' HA ' ' A' ' 25' ' ' PHE . 21.5 t -120.85 -59.97 2.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.112 . . . . 0.0 109.316 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.7 mttm -119.88 156.54 30.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.278 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.524 HH11 ' CG ' ' A' ' 36' ' ' ARG . 0.0 OUTLIER -147.08 122.34 10.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.115 . . . . 0.0 110.338 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.479 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -151.73 -173.59 21.63 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.489 1.118 . . . . 0.0 111.026 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 62.7 m -100.87 165.73 11.2 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 108.265 -1.013 . . . . 0.0 108.265 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 2.1 tt -164.2 164.9 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.336 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -108.97 -58.79 1.97 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 0.0 109.325 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.2 p -105.46 124.61 60.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 109.287 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 11.3 t -63.39 117.77 37.33 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 108.281 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 168.61 24.46 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.498 1.789 . . . . 0.0 111.023 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 28.8 ttpt -76.38 164.59 25.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 109.303 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.5 m -109.97 159.75 17.0 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 110.008 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 3.6 p -118.0 -178.03 3.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 110.025 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.4 mt -85.07 -16.6 40.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 58.5 tp -95.36 -67.15 0.87 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 5.5 p -101.14 154.43 4.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.451 1.094 . . . . 0.0 109.287 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.497 ' HB2' ' CE1' ' A' ' 25' ' ' PHE . 5.9 mtpm? -134.46 131.17 37.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 95.2 m-85 -112.06 106.15 14.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 110.983 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 94.3 t -96.31 128.66 47.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.2 m -110.52 143.61 40.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 108.282 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.3 p -139.93 144.6 37.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 108.274 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.1 p-10 -102.34 48.34 0.87 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.526 1.141 . . . . 0.0 109.309 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.27 152.64 51.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.362 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.407 ' O ' ' C ' ' A' ' 58' ' ' LYS . 22.6 m-20 -69.15 143.63 54.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 57' ' ' ASP . 0.0 OUTLIER 39.85 51.95 2.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 19.2 p -100.37 -41.71 6.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 108.304 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.409 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 29.9 p-10 . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.108 . . . . 0.0 109.31 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 1' ' ' LEU . . . . . 0.573 ' O ' HG23 ' A' ' 13' ' ' THR . 15.0 mt . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.2 ptpp? -130.86 146.55 52.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 0.0 109.328 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -140.07 178.75 7.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.13 . . . . 0.0 108.277 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 94.4 mttt -93.34 154.78 17.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.101 . . . . 0.0 109.238 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 17.9 mtmt -94.67 -171.52 2.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.335 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 7.0 mp -49.86 -41.56 45.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 41.4 t -99.8 132.8 22.37 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 56.31 4.25 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.48 1.779 . . . . 0.0 110.993 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.8 mt -143.5 -46.12 0.28 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.098 . . . . 0.0 109.327 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 58.7 m-85 -101.16 135.25 42.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 111.0 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.5 p -115.44 148.1 39.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 110.013 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -131.97 143.36 50.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.328 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.573 HG23 ' O ' ' A' ' 1' ' ' LEU . 98.2 m -95.55 126.28 40.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 110.43 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 64.2 m -60.12 113.76 8.16 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 108.271 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -179.89 5.44 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.528 1.804 . . . . 0.0 110.994 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -54.2 136.18 43.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.275 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 108.52 -38.71 3.2 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.49 1.119 . . . . 0.0 111.007 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 46.9 mttm -111.88 127.5 55.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 0.774 . . . . 0.0 109.247 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 26.9 m-80 -133.0 17.73 4.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.102 . . . . 0.0 109.308 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 62.8 mt -132.21 166.17 22.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.13 . . . . 0.0 109.26 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.1 m -121.56 128.92 52.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 108.262 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.62 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -107.47 143.46 35.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.988 179.964 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 18.5 ttpp -135.89 127.45 28.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 3.6 ttt -105.58 127.18 52.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 111.0 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.608 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 19.9 p90 -143.39 170.49 15.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 110.966 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.428 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.2 OUTLIER -92.97 136.92 32.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.522 1.139 . . . . 0.0 110.989 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.459 ' O ' HG12 ' A' ' 27' ' ' VAL . 72.4 t -66.81 73.09 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.428 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.84 -42.11 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -133.15 100.06 14.44 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.294 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -20.01 17.29 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.541 1.811 . . . . 0.0 110.99 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 78.2 t60 -91.83 20.43 5.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.586 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 73.0 t -134.12 94.63 17.84 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.304 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 147.78 34.55 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.517 1.798 . . . . 0.0 111.024 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 38.8 t -112.2 -55.45 4.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.13 . . . . 0.0 109.326 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.439 ' O ' ' HG3' ' A' ' 36' ' ' ARG . 3.1 mttm -129.35 155.4 45.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 0.0 109.328 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.439 ' HG3' ' O ' ' A' ' 35' ' ' LYS . 0.0 OUTLIER -147.86 124.07 10.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.274 -179.966 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.567 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -155.26 -173.72 24.32 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.481 1.113 . . . . 0.0 110.997 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 55.1 m -101.18 164.06 11.97 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.289 -1.004 . . . . 0.0 108.289 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.7 tt -162.46 162.14 1.08 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.311 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 14.7 t0 -107.62 -51.64 2.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 1.089 . . . . 0.0 109.331 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.0 m -109.55 127.62 66.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.297 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 7.4 t -70.55 118.21 62.49 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 108.309 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 179.32 6.21 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.536 1.809 . . . . 0.0 111.008 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.5 ttpm? -85.95 165.23 16.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.34 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.5 m -110.44 161.09 16.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.978 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 96.4 p -120.26 -176.71 3.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 110.038 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.6 mt -85.36 -22.44 28.44 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.147 . . . . 0.0 109.299 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.7 tt -89.86 -64.99 1.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 99.6 t -101.2 158.13 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.318 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.608 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 3.2 tptm -136.99 134.84 37.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 86.1 m-85 -118.46 108.39 14.96 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.145 . . . . 0.0 110.98 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 10.6 t -102.04 135.49 38.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.097 . . . . 0.0 109.335 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 19.3 m -112.07 152.13 28.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 108.31 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -150.5 145.7 26.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 108.298 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 36.1 p-10 -105.26 49.91 0.8 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.84 148.72 51.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.551 1.157 . . . . 0.0 110.392 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 16.4 m-20 -65.31 141.1 58.71 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 98.3 mttt 42.01 55.3 3.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 15.8 p -100.67 -42.74 6.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 108.285 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.9 p-10 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 179.99 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 1' ' ' LEU . . . . . 0.409 ' O ' HG23 ' A' ' 13' ' ' THR . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.271 -0.641 . . . . 0.0 109.271 . . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 23.8 ttpp -120.23 129.3 54.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.313 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.9 m -134.29 177.82 7.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 108.321 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 51.7 mmtt -93.88 154.87 17.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.8 mtmp? -89.88 -164.05 1.1 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.123 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.1 mt -54.66 -41.12 69.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 60.1 t -100.1 132.91 21.99 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 0.0 109.293 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.402 ' HB3' HH22 ' A' ' 36' ' ' ARG . 18.3 Cg_endo -74.99 59.07 5.09 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.51 1.795 . . . . 0.0 111.001 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.5 mt -145.26 -46.61 0.22 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.096 . . . . 0.0 109.262 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 33.3 m-85 -99.94 137.15 38.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 0.0 111.014 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 p -120.58 150.35 41.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.956 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 16.5 mmtm -141.98 154.96 45.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.306 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.409 HG23 ' O ' ' A' ' 1' ' ' LEU . 21.8 m -100.86 126.26 47.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.36 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 13.7 m -59.72 121.36 57.12 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 0.0 108.337 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 175.73 10.86 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.519 1.799 . . . . 0.0 111.013 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -48.94 131.16 18.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 109.333 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.64 -43.71 1.64 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.536 1.147 . . . . 0.0 111.027 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 1.8 mptp? -106.57 124.18 49.22 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.495 0.762 . . . . 0.0 109.267 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 15.7 m120 -131.34 12.34 5.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 56.9 mt -128.71 163.25 25.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 83.7 m -118.18 133.79 55.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.592 1.183 . . . . 0.0 108.302 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.63 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -111.6 144.86 40.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.993 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.1 125.86 20.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.507 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 4.1 ttp -105.87 132.76 51.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.115 . . . . 0.0 111.023 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.514 ' CE2' ' O ' ' A' ' 26' ' ' MET . 0.0 OUTLIER -142.49 159.36 42.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 0.0 111.0 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.514 ' O ' ' CE2' ' A' ' 25' ' ' PHE . 0.2 OUTLIER -90.17 131.31 36.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.417 ' O ' HG12 ' A' ' 27' ' ' VAL . 81.0 t -65.57 74.15 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.468 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.25 -42.32 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.123 . . . . 0.0 109.317 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -122.14 77.17 42.16 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 109.367 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 56.35 4.19 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.5 1.789 . . . . 0.0 111.028 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 67.9 t60 -149.2 -46.98 0.14 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.455 1.097 . . . . 0.0 109.594 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 48.5 t -99.98 126.02 38.11 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 175.06 11.74 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.531 1.806 . . . . 0.0 111.044 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.433 HG21 ' SD ' ' A' ' 26' ' ' MET . 28.9 t -124.16 -59.15 2.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.261 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 10.6 mttt -125.28 156.51 38.48 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.402 HH22 ' HB3' ' A' ' 8' ' ' PRO . 0.0 OUTLIER -151.41 127.24 10.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.275 -179.958 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.542 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -157.71 -169.18 21.11 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.423 1.077 . . . . 0.0 110.998 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 65.1 m -103.65 166.07 10.65 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.0 tt -163.81 165.52 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.568 1.167 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 4.2 p-10 -109.2 -54.97 2.47 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 109.261 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.4 p -108.03 127.25 64.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.314 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 13.1 t -70.75 115.08 32.09 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 108.285 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -178.52 4.21 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.478 1.778 . . . . 0.0 110.989 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 18.7 ttpp -88.32 168.47 12.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.3 m -106.96 165.36 11.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 110.039 179.949 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.8 p -121.93 -179.19 4.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.969 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.8 mt -85.1 -20.08 30.89 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.339 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 36.2 tp -90.05 -64.59 1.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.304 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 19.8 m -108.32 167.84 3.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 70.8 tttt -141.35 134.56 29.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.507 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 73.1 m-85 -115.67 94.31 4.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.125 . . . . 0.0 111.019 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 59.6 t -89.61 135.57 25.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.298 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 8.7 m -110.64 155.43 22.4 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.109 . . . . 0.0 108.312 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -152.44 142.99 22.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 108.301 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.1 p-10 -102.76 48.12 0.87 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.2 p -130.08 148.06 51.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 23.0 m-20 -64.48 142.0 58.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.563 1.165 . . . . 0.0 109.351 179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 22.4 pttp 40.46 57.2 2.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.308 -179.94 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.412 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 8.3 p -97.64 -46.81 5.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 108.3 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.412 ' N ' ' SG ' ' A' ' 59' ' ' CYS . 29.1 p-10 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 49.9 mt . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 64.4 pttt -139.37 148.68 43.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.275 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.7 m -139.91 170.67 15.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 108.301 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 2.6 mmmm -94.49 157.89 15.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.5 mtmt -89.54 -163.76 1.05 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 6.5 mp -58.55 -36.14 73.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.328 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.407 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 44.7 t -99.98 130.2 26.79 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.434 1.084 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.407 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -74.96 58.1 4.75 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.475 1.776 . . . . 0.0 110.978 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 10.3 mt -145.71 -45.47 0.21 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 26.9 m-85 -99.23 136.48 39.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.104 . . . . 0.0 111.009 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -118.66 150.47 39.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.137 . . . . 0.0 109.964 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.1 tmtp? -136.69 128.85 29.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.304 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 95.9 m -81.37 129.53 34.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.39 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.8 m -71.08 114.07 24.34 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 108.273 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 178.91 6.64 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.564 1.823 . . . . 0.0 111.037 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -47.77 130.92 14.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.34 -43.11 1.75 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.455 1.097 . . . . 0.0 111.024 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 45.6 mttm -115.71 134.24 55.23 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 0.768 . . . . 0.0 109.321 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 87.6 m-20 -142.69 16.46 1.98 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 67.1 mt -125.58 163.11 23.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.244 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.402 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 58.4 m -116.31 117.25 29.47 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.466 1.104 . . . . 0.0 108.342 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.638 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -97.92 140.77 31.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 110.976 -179.95 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.5 ttmt -135.54 132.66 37.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.287 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 1.7 tmt? -114.07 128.07 56.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 111.024 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.558 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 19.9 p90 -144.6 158.2 43.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 110.956 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.448 ' SD ' HG21 ' A' ' 34' ' ' VAL . 2.0 mpp? -89.68 129.41 36.11 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 110.983 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 84.4 t -65.91 74.7 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.435 1.084 . . . . 0.0 109.274 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.72 -42.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.344 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.17 78.16 33.62 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 58.57 4.95 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.458 1.767 . . . . 0.0 111.008 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 17.1 t-80 -152.19 -46.19 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 0.0 109.58 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 52.7 t -99.9 121.03 55.54 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 174.61 12.5 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.452 1.764 . . . . 0.0 110.933 -179.932 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.451 HG23 ' HA ' ' A' ' 25' ' ' PHE . 42.3 t -121.55 -54.64 3.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.562 1.164 . . . . 0.0 109.303 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.428 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 10.5 mttp -132.48 160.45 36.43 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 0.0 109.314 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.428 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 16.8 mtm180 -158.24 123.04 4.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 110.324 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.534 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -159.35 -168.37 21.28 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.462 1.101 . . . . 0.0 111.002 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 66.7 m -101.12 160.69 14.18 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.299 -1.0 . . . . 0.0 108.299 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.9 tt -157.79 162.96 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 9.5 p-10 -105.66 -48.63 3.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 109.342 179.942 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 7.3 p -114.75 134.48 57.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 6.6 t -77.8 121.41 84.13 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 108.305 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -179.66 5.19 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.439 1.757 . . . . 0.0 111.032 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 21.0 tptt -90.07 158.61 17.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.313 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.5 m -101.1 163.96 12.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.987 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.4 p -129.01 -176.24 3.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.976 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.4 mt -85.16 -15.91 42.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.262 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 38.0 tp -94.23 -68.66 0.79 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 0.0 109.269 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 12.1 t -101.16 152.33 5.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.558 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 7.7 mtpp -127.81 132.29 49.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.16 . . . . 0.0 109.303 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 54.1 m-85 -113.97 120.41 40.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 111.004 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 15.3 t -116.49 130.01 72.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 13.6 m -113.51 139.98 48.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 108.3 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -135.88 142.52 44.74 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 108.275 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.7 p-10 -99.8 46.72 0.96 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.34 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -130.6 149.02 52.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.387 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 42.8 m-20 -67.78 138.98 56.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 1.6 mtpm? 41.3 57.27 2.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.343 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.402 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 31.6 p -100.31 -42.95 6.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 108.292 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 41.4 p-10 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.968 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 1' ' ' LEU . . . . . 0.736 ' O ' HG23 ' A' ' 13' ' ' THR . 40.0 mt . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 63.6 tttt -130.8 140.25 50.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.46 1.1 . . . . 0.0 109.276 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.0 m -138.71 166.12 25.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.148 . . . . 0.0 108.285 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 10.2 mmmt -91.23 157.44 17.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.135 . . . . 0.0 109.263 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 21.8 mtpt -90.05 -164.63 1.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 2.0 mp -54.59 -40.87 69.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 109.268 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.419 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 40.3 t -99.63 133.82 21.55 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.419 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.4 Cg_endo -74.98 55.37 3.92 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.485 1.782 . . . . 0.0 110.993 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.0 mt -141.24 -46.17 0.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.305 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.6 m-85 -99.63 135.05 41.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 111.002 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.3 p -130.2 150.3 51.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.447 1.092 . . . . 0.0 110.004 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.1 tmtt? -143.31 149.45 37.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 109.333 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.736 HG23 ' O ' ' A' ' 1' ' ' LEU . 38.2 m -89.0 131.92 34.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 110.396 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 8.3 m -63.43 132.74 95.25 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 108.333 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -178.61 4.29 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.485 1.781 . . . . 0.0 111.018 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -58.93 131.09 49.97 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.297 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.19 -41.05 2.33 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.513 1.133 . . . . 0.0 111.002 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 77.9 mttt -108.87 129.84 55.41 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.489 0.758 . . . . 0.0 109.304 179.942 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 98.4 m-20 -142.17 25.74 1.89 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.299 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 61.4 mt -132.02 159.92 37.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.941 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 5.3 m -114.73 113.76 24.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 108.287 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.592 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -95.66 147.14 23.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.123 . . . . 0.0 111.023 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.2 tmmt? -139.94 133.8 30.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.459 ' HG2' ' CG2' ' A' ' 49' ' ' VAL . 1.7 tmt? -112.32 126.41 55.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.128 . . . . 0.0 110.989 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.443 ' HA ' HG23 ' A' ' 34' ' ' VAL . 28.1 p90 -142.67 172.36 12.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 110.979 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.443 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.7 mpp? -96.42 132.48 41.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.557 1.161 . . . . 0.0 110.996 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.647 HG11 ' O ' ' A' ' 47' ' ' LEU . 13.1 p -66.52 72.57 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 0.0 109.251 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -166.96 -42.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.271 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.77 77.35 38.71 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.428 1.08 . . . . 0.0 109.307 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 57.78 4.69 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.551 1.816 . . . . 0.0 110.976 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 68.7 t60 -150.33 -46.1 0.13 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.586 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 63.1 t -99.75 116.71 64.57 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.283 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' PRO . . . . . 0.461 ' HG3' ' NH2' ' A' ' 36' ' ' ARG . 18.3 Cg_endo -74.97 175.3 11.42 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.53 1.805 . . . . 0.0 111.003 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.443 HG23 ' HA ' ' A' ' 25' ' ' PHE . 23.1 t -122.83 -53.58 2.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 109.271 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.404 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 22.0 mttt -128.66 157.46 41.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.546 1.154 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.461 ' NH2' ' HG3' ' A' ' 33' ' ' PRO . 43.7 mtt180 -150.78 124.13 8.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.322 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.56 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -154.97 -171.65 21.89 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.482 1.114 . . . . 0.0 110.984 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 34.6 m -101.44 162.07 13.17 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.0 tt -162.98 163.16 0.88 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.454 1.096 . . . . 0.0 109.266 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 5.7 p-10 -109.04 -55.34 2.42 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.462 1.101 . . . . 0.0 109.273 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.5 p -105.42 124.62 60.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 8.3 t -72.15 119.0 72.16 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.107 . . . . 0.0 108.281 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 177.17 8.95 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.531 1.806 . . . . 0.0 111.032 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 56.8 tttt -81.58 166.5 20.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.9 m -110.12 155.49 21.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.007 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 52.4 p -114.93 -177.33 3.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 109.997 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 47' ' ' LEU . . . . . 0.647 ' O ' HG11 ' A' ' 27' ' ' VAL . 64.0 mt -85.03 -20.7 30.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.276 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 48' ' ' LEU . . . . . 0.493 ' O ' HG12 ' A' ' 27' ' ' VAL . 58.6 tp -91.7 -66.24 0.94 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.115 . . . . 0.0 109.296 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.459 ' CG2' ' HG2' ' A' ' 24' ' ' MET . 3.4 p -100.7 155.29 4.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 46.0 mtpt -133.01 133.11 42.68 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 85.7 m-85 -114.91 109.42 18.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 111.008 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 12.7 t -105.73 131.46 55.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.145 . . . . 0.0 109.314 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 8.9 m -113.87 147.29 38.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 108.31 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.5 p -139.31 143.49 37.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.137 . . . . 0.0 108.335 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.0 p-10 -102.02 46.27 0.94 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.301 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.18 149.79 52.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 110.393 -179.952 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.408 ' O ' ' C ' ' A' ' 58' ' ' LYS . 21.3 m-20 -67.33 142.68 56.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 57' ' ' ASP . 6.3 ptmm? 39.41 54.21 2.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.338 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 30.6 p -100.36 -41.78 6.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 108.336 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 44.0 p-10 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 109.337 179.962 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 1' ' ' LEU . . . . . 0.619 ' O ' HG23 ' A' ' 13' ' ' THR . 37.3 mt . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -112.66 135.03 53.86 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -137.89 176.06 9.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.138 . . . . 0.0 108.311 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 21.2 mtpp -92.43 152.13 19.87 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' LYS . . . . . 0.544 ' O ' ' NH1' ' A' ' 36' ' ' ARG . 3.3 mtpm? -90.08 -170.14 2.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.133 . . . . 0.0 109.311 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.845 ' O ' ' NH1' ' A' ' 36' ' ' ARG . 5.2 mp -49.83 -40.84 43.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.125 . . . . 0.0 109.354 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 53.4 t -99.82 131.32 24.75 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.535 1.147 . . . . 0.0 109.34 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.456 ' HD3' HH22 ' A' ' 36' ' ' ARG . 18.3 Cg_endo -74.98 58.79 4.99 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.509 1.794 . . . . 0.0 111.028 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.2 mt -144.3 -46.52 0.26 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.343 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 29.6 m-85 -99.83 139.06 36.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 0.0 111.0 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -122.64 150.4 42.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.967 -179.949 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 71.5 mttt -146.53 150.45 35.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.105 . . . . 0.0 109.286 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.619 HG23 ' O ' ' A' ' 1' ' ' LEU . 60.7 m -99.49 124.68 44.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 0.0 110.43 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 5.7 m -54.75 117.77 14.88 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 0.0 108.356 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -175.72 2.5 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.521 1.8 . . . . 0.0 111.017 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -52.31 131.28 32.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 0.0 109.332 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 113.99 -43.07 1.78 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 2.2 mptp? -111.96 132.37 54.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 0.783 . . . . 0.0 109.35 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 5.5 m120 -139.2 14.76 2.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.57 1.168 . . . . 0.0 109.289 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 79.3 mt -129.72 160.23 34.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.292 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 83.1 m -114.31 131.1 56.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.529 1.143 . . . . 0.0 108.265 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.616 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -111.95 146.54 37.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 110.985 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 12.1 ptmt -137.85 139.62 40.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 109.294 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.439 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 4.8 ttp -116.94 128.05 54.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 111.004 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.576 ' CZ ' ' HB3' ' A' ' 33' ' ' PRO . 13.0 m-85 -128.83 155.3 45.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 111.006 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.745 ' SD ' HG21 ' A' ' 34' ' ' VAL . 1.9 mpp? -99.89 135.28 41.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.569 1.168 . . . . 0.0 111.019 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.527 ' O ' HG12 ' A' ' 27' ' ' VAL . 56.1 t -66.1 73.58 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.09 -42.37 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -126.37 73.18 73.04 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.299 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 58.49 4.9 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.451 1.764 . . . . 0.0 110.977 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 71.9 t60 -151.87 -45.78 0.11 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 109.592 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 46.9 t -99.76 133.66 21.59 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.556 1.16 . . . . 0.0 109.25 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 33' ' ' PRO . . . . . 0.576 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 18.4 Cg_endo -75.02 156.0 42.86 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.49 1.784 . . . . 0.0 110.99 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.745 HG21 ' SD ' ' A' ' 26' ' ' MET . 40.3 t -108.62 -61.69 2.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.418 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 28.3 mttt -120.67 158.9 26.44 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.845 ' NH1' ' O ' ' A' ' 6' ' ' LEU . 8.0 mtt85 -154.59 127.67 8.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 110.251 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.563 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -159.29 -172.47 26.46 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.533 1.145 . . . . 0.0 111.004 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 43.5 m -102.45 164.21 11.79 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.329 -0.989 . . . . 0.0 108.329 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.0 tt -161.23 165.41 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.306 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 4.0 p-10 -106.36 -55.53 2.31 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.0 p -107.74 136.68 42.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 7.9 t -75.64 114.43 36.35 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.539 1.149 . . . . 0.0 108.314 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -177.32 3.39 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.45 1.763 . . . . 0.0 110.998 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 24.5 ttpt -89.78 167.63 12.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.091 . . . . 0.0 109.339 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.5 m -105.94 166.91 10.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.989 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.9 p -128.5 -178.75 4.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 0.0 109.965 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.6 mt -85.32 -19.0 32.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.485 1.115 . . . . 0.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 48.5 tp -90.87 -63.89 1.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.303 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 13.2 m -106.98 152.65 8.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 37.7 ttmt -125.41 119.02 27.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 51' ' ' TYR . . . . . 0.439 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 10.8 m-85 -102.54 111.61 24.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.981 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 89.4 t -111.7 132.28 60.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.259 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 5.5 m -107.36 152.2 24.48 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.491 1.12 . . . . 0.0 108.293 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -146.78 142.14 27.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 108.298 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 5.6 p30 -103.38 48.93 0.84 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.286 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.65 146.73 51.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 110.401 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 18.9 m-20 -64.57 140.83 58.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 109.342 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 4.6 mtmp? 42.06 56.95 3.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 21.2 p -100.07 -46.14 5.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 108.325 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 46.2 p-10 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.269 -179.98 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.6 mp . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.36 -0.607 . . . . 0.0 109.36 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 17.5 ptpt -128.89 131.14 47.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.292 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.451 ' SG ' ' OD1' ' A' ' 60' ' ' ASN . 3.4 m -138.38 178.08 7.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 108.292 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 56.3 mmtt -98.0 158.66 15.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.433 1.083 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 15.6 mtpt -94.14 -163.56 1.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 0.0 109.282 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 7.2 mp -50.21 -46.76 54.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.266 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.553 ' CG1' HD12 ' A' ' 9' ' ' LEU . 95.9 t -99.78 136.7 20.18 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.42 ' HD2' HG13 ' A' ' 7' ' ' VAL . 18.2 Cg_endo -74.97 59.27 5.12 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.445 1.76 . . . . 0.0 111.005 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.553 HD12 ' CG1' ' A' ' 7' ' ' VAL . 7.9 mt -141.98 -47.2 0.36 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 109.262 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 47.1 m-85 -99.92 135.5 41.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.968 -179.945 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 p -116.59 149.1 40.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 110.007 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 33.1 ttmt -130.69 151.59 50.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.115 . . . . 0.0 109.268 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.1 m -105.12 119.44 39.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 110.331 -179.936 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 56.1 m -55.64 111.39 3.06 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 108.31 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 174.67 12.38 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.497 1.788 . . . . 0.0 110.983 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -47.86 133.04 14.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 109.324 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.92 -41.52 2.2 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.484 1.115 . . . . 0.0 111.022 -179.931 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 77.1 mttt -111.88 140.59 46.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 0.765 . . . . 0.0 109.304 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 41.8 m-80 -145.99 18.7 1.43 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.262 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 33.6 mt -130.02 164.2 24.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.282 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 88.6 m -118.79 127.65 53.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 108.279 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.632 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -107.24 145.16 33.03 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.48 1.112 . . . . 0.0 111.032 179.96 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.509 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 0.0 OUTLIER -136.34 136.02 39.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.282 -179.949 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -115.79 125.36 52.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 0.0 111.024 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.578 ' CD1' ' HA ' ' A' ' 33' ' ' PRO . 13.1 m-85 -132.66 164.85 25.8 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 110.977 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.721 ' SD ' HG21 ' A' ' 34' ' ' VAL . 2.0 mpp? -99.0 140.56 32.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 110.988 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.668 HG13 ' O ' ' A' ' 27' ' ' VAL . 10.2 p -67.17 72.26 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 109.281 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -169.41 -42.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.107 . . . . 0.0 109.326 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -132.49 97.39 17.7 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -18.94 18.25 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.54 1.811 . . . . 0.0 110.959 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 77.3 t60 -99.11 23.93 8.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.63 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 54.3 t -134.37 103.57 11.41 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 33' ' ' PRO . . . . . 0.578 ' HA ' ' CD1' ' A' ' 25' ' ' PHE . 18.2 Cg_endo -75.03 137.05 21.15 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.528 1.804 . . . . 0.0 110.951 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.721 HG21 ' SD ' ' A' ' 26' ' ' MET . 14.7 t -103.56 -59.69 3.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.09 . . . . 0.0 109.292 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.455 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 2.6 mttt -127.89 162.81 25.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.455 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 9.3 mtm180 -159.68 133.29 7.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 110.328 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.543 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -163.85 -171.13 29.71 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.511 1.132 . . . . 0.0 111.003 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 34.7 m -99.42 163.57 12.47 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.304 -0.999 . . . . 0.0 108.304 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.9 tt -163.03 160.31 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 7.0 t0 -106.26 -47.17 3.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.261 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 4.8 m -109.05 132.66 56.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.547 1.154 . . . . 0.0 109.296 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 37.2 t -80.98 117.73 69.32 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.097 . . . . 0.0 108.28 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -179.64 5.18 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.512 1.796 . . . . 0.0 111.0 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.7 ttmm -92.01 165.92 12.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.315 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 11.4 m -106.55 162.88 13.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 110.009 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 89.4 p -128.34 -179.17 4.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.017 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.8 mp -83.15 -12.05 57.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.353 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 2.2 tt -95.95 -69.46 0.75 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 9.1 t -99.49 149.36 5.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.083 . . . . 0.0 109.333 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 13.9 tptm -121.99 115.73 23.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.327 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 10.7 m-85 -105.66 114.52 28.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.145 . . . . 0.0 110.961 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.4 t -110.34 138.74 36.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.56 1.163 . . . . 0.0 109.324 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.7 m -118.16 149.62 40.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.467 1.104 . . . . 0.0 108.34 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.3 p -149.09 144.6 26.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 108.291 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 3.3 p-10 -105.27 47.73 0.86 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 109.327 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -131.27 152.1 50.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.145 . . . . 0.0 110.408 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 28.4 m-20 -68.91 141.84 54.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.561 1.163 . . . . 0.0 109.271 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 24.1 pttm 42.15 52.48 4.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.15 . . . . 0.0 109.27 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 17.4 p -98.26 -45.53 6.15 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.48 1.113 . . . . 0.0 108.328 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.451 ' OD1' ' SG ' ' A' ' 3' ' ' CYS . 43.7 p-10 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.547 1.154 . . . . 0.0 109.329 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.3 mp . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.333 -0.618 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 96.7 mttt -122.58 127.2 49.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 109.304 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 4.6 m -129.42 161.85 29.41 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.127 . . . . 0.0 108.286 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 30.9 mmtt -91.71 159.05 16.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.297 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.0 mtpm? -89.89 -163.27 0.98 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.124 . . . . 0.0 109.295 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.7 mp -53.64 -40.52 65.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.333 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.416 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 65.5 t -100.06 132.89 22.04 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.262 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.416 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.1 60.15 5.44 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.534 1.807 . . . . 0.0 110.962 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.9 mt -144.4 -46.22 0.25 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.102 . . . . 0.0 109.318 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 16.3 m-85 -99.36 136.68 38.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 111.003 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 p -131.89 149.95 52.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 110.006 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -140.93 160.93 39.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 32.8 m -90.63 123.64 34.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 110.425 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 35.5 m -56.34 126.94 70.31 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 108.283 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' PRO . . . . . 0.408 ' O ' ' C ' ' A' ' 16' ' ' ALA . 18.3 Cg_endo -75.03 160.99 39.39 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.469 1.773 . . . . 0.0 110.985 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.408 ' C ' ' O ' ' A' ' 15' ' ' PRO . . . -40.02 130.57 2.07 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.415 ' O ' ' HB3' ' A' ' 40' ' ' ASP . . . 116.39 -43.71 1.6 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.549 1.156 . . . . 0.0 111.032 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 45.1 mttp -104.79 133.43 49.63 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 0.756 . . . . 0.0 109.317 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 14.2 m-80 -139.25 13.97 2.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 65.0 mt -132.69 162.87 30.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.278 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 7.6 m -113.95 111.79 22.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 108.327 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.577 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -93.0 138.14 31.74 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 110.996 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 37.9 ttpt -125.96 137.17 53.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.303 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -115.62 125.93 53.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.966 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.604 ' CE1' ' HA ' ' A' ' 33' ' ' PRO . 0.4 OUTLIER -133.8 147.8 51.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 111.05 179.966 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.792 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -97.93 129.45 44.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 110.987 -179.961 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.463 ' O ' HG12 ' A' ' 27' ' ' VAL . 69.3 t -66.0 72.97 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 0.0 109.311 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.469 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -166.29 -42.43 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 0.0 109.244 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -124.73 74.65 64.23 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.318 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 57.14 4.46 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.473 1.775 . . . . 0.0 111.011 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 18.5 t-80 -150.48 -46.3 0.12 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 109.64 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.517 ' O ' ' CE2' ' A' ' 25' ' ' PHE . 42.8 t -99.85 135.49 20.46 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 33' ' ' PRO . . . . . 0.604 ' HA ' ' CE1' ' A' ' 25' ' ' PHE . 18.4 Cg_endo -74.97 154.16 42.45 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.526 1.803 . . . . 0.0 111.012 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.792 HG21 ' SD ' ' A' ' 26' ' ' MET . 36.4 t -102.14 -60.27 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.334 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.501 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 5.9 mttm -134.83 164.8 26.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.501 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 69.3 mtt180 -160.98 120.89 2.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 110.304 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.473 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -155.37 -168.4 18.43 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.506 1.129 . . . . 0.0 110.981 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 92.2 m -103.06 162.96 12.51 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.337 -0.986 . . . . 0.0 108.337 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 2.9 tt -158.26 168.24 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.152 . . . . 0.0 109.312 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 40' ' ' ASP . . . . . 0.415 ' HB3' ' O ' ' A' ' 17' ' ' GLY . 0.0 OUTLIER -105.18 -59.76 1.71 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.7 m -109.25 130.55 62.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.546 1.154 . . . . 0.0 109.329 179.944 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 12.5 t -63.83 120.34 62.61 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 108.29 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 178.09 7.72 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.528 1.804 . . . . 0.0 110.974 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 73.0 tttt -88.47 161.51 16.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 109.255 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.6 m -103.13 163.63 12.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.019 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 4.1 p -125.31 -178.04 4.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.001 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.4 mt -85.03 -19.37 32.09 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.334 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 38.8 tp -90.49 -65.85 0.98 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.431 1.082 . . . . 0.0 109.28 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 7.4 m -102.25 156.56 4.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 109.262 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 39.2 ttmt -130.38 128.12 40.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 0.0 109.292 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 71.0 m-85 -111.98 126.71 55.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 111.037 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 58.4 t -122.7 124.4 70.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.105 . . . . 0.0 109.305 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.9 m -105.39 141.24 37.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 0.0 108.294 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -140.63 142.95 34.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 108.32 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 30.8 p-10 -98.09 46.11 1.01 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 109.326 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -127.87 154.77 45.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.452 1.095 . . . . 0.0 110.395 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.406 ' O ' ' C ' ' A' ' 58' ' ' LYS . 27.6 m-20 -71.89 142.39 49.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.147 . . . . 0.0 109.344 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 57' ' ' ASP . 18.6 ptmt 40.27 50.33 2.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.327 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 16.0 p -100.36 -39.56 7.93 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 108.33 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 32.6 p-10 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.984 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 1' ' ' LEU . . . . . 0.429 ' O ' HG23 ' A' ' 13' ' ' THR . 1.5 tp . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -130.56 119.81 23.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 109.265 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -124.46 177.89 5.68 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 108.286 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 57.2 mmtt -94.81 159.81 14.88 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 29.5 mtpt -100.21 -163.81 1.06 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.519 1.137 . . . . 0.0 109.301 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 6.6 mp -51.27 -43.73 61.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.401 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 37.0 t -99.47 133.31 22.02 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.301 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.401 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.3 Cg_endo -74.95 54.85 3.74 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.483 1.78 . . . . 0.0 111.07 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.8 mt -142.11 -45.34 0.34 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 109.317 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 28.0 m-85 -99.24 135.01 41.27 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 1.152 . . . . 0.0 110.996 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 p -117.62 149.24 41.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 110.002 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 48.1 tttp -130.29 140.42 50.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.429 HG23 ' O ' ' A' ' 1' ' ' LEU . 24.3 m -96.82 119.99 36.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 110.371 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 5.6 m -58.03 114.93 9.6 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 108.27 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -176.25 2.78 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.471 1.774 . . . . 0.0 111.05 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -54.82 132.33 45.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.13 -40.68 2.45 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.492 1.12 . . . . 0.0 111.031 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 77.7 mttt -111.98 136.31 51.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 0.758 . . . . 0.0 109.275 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 41.1 m-80 -144.52 20.84 1.69 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 109.294 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 57.1 mt -130.1 164.02 25.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.32 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 98.1 m -118.25 124.35 47.65 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 108.346 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.55 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -106.88 147.96 29.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 111.01 -179.978 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 3.4 pttt -139.83 134.52 31.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.26 -179.949 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 6.5 ttp -110.48 127.15 55.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.454 1.096 . . . . 0.0 111.012 179.941 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.627 ' CZ ' ' HB3' ' A' ' 33' ' ' PRO . 11.3 m-85 -126.0 169.32 12.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 111.015 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.727 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -113.27 132.73 55.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.431 1.082 . . . . 0.0 110.997 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.7 HG13 ' O ' ' A' ' 27' ' ' VAL . 8.3 p -66.31 74.16 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.272 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -170.24 -41.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 109.224 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -124.71 75.13 64.42 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.262 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 58.08 4.79 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.468 1.773 . . . . 0.0 111.004 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 15.9 t-80 -152.38 -47.14 0.1 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.472 1.108 . . . . 0.0 109.612 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 39.6 t -100.69 132.85 21.69 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 109.298 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 33' ' ' PRO . . . . . 0.627 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 18.3 Cg_endo -75.02 169.98 21.44 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.488 1.783 . . . . 0.0 110.948 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.727 HG21 ' SD ' ' A' ' 26' ' ' MET . 61.5 t -118.17 -56.89 3.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.116 . . . . 0.0 109.274 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.0 mttm -129.22 160.06 34.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 1.101 . . . . 0.0 109.312 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 23.5 mtm180 -152.87 130.48 11.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 110.323 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.504 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.28 -173.41 30.93 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.481 1.113 . . . . 0.0 110.982 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 39.3 m -99.84 163.34 12.5 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.4 tt -162.2 161.88 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 109.334 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 3.6 p-10 -104.57 -54.29 2.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 109.281 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.0 p -105.5 132.46 52.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.342 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 31.2 t -79.57 119.0 75.43 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 108.257 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 177.95 7.88 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.517 1.799 . . . . 0.0 111.014 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.6 ttmt -90.37 155.97 18.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 109.3 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 40.5 m -93.33 160.24 14.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.992 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 60.6 p -125.76 -176.77 3.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.96 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.1 mt -85.5 -15.7 41.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 55.9 tp -93.33 -68.99 0.77 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -97.13 155.97 3.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.125 . . . . 0.0 109.329 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 38.9 ttpt -125.63 113.84 17.91 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.54 1.15 . . . . 0.0 109.296 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 23.3 m-85 -99.76 113.23 25.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 111.033 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 62.6 t -112.53 131.95 62.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.118 . . . . 0.0 109.283 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.7 m -116.58 148.24 41.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 0.0 108.322 179.916 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -144.6 142.43 30.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.454 1.097 . . . . 0.0 108.331 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 33.3 p-10 -102.61 46.94 0.9 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.295 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -131.68 146.73 52.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 110.372 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 6.6 m-20 -65.07 139.38 58.72 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.148 . . . . 0.0 109.339 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 43.31 57.55 3.77 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 1.152 . . . . 0.0 109.286 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 22.6 p -99.81 -46.58 5.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 108.287 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 -179.975 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 1.2 mp . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 64.8 pttt -134.99 146.23 48.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.317 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.8 m -140.06 167.97 20.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 108.285 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 93.4 mttt -96.6 153.32 17.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.3 mtmp? -94.71 -168.57 1.85 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.287 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.5 mp -49.05 -28.56 4.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.564 HG12 ' H ' ' A' ' 9' ' ' LEU . 53.2 t -102.43 129.89 25.18 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 -15.09 21.19 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.476 1.777 . . . . 0.0 111.022 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.564 ' H ' HG12 ' A' ' 7' ' ' VAL . 25.4 mt -90.64 5.13 49.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 0.0 109.302 -179.937 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -133.82 135.4 43.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 0.0 111.028 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.7 p -134.19 150.88 51.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 1.161 . . . . 0.0 109.996 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.5 mmtt -148.21 140.46 24.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 62.7 m -82.38 135.97 35.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 110.403 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 9.6 m -70.71 133.35 86.61 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 108.29 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 176.76 9.5 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.455 1.766 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -56.59 129.63 41.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.327 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.49 -42.95 1.8 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.526 1.141 . . . . 0.0 111.009 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 3.9 mptt -102.02 122.38 43.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 0.77 . . . . 0.0 109.265 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 78.9 m-20 -134.48 23.26 3.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.571 1.169 . . . . 0.0 109.271 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 45.7 mt -134.2 160.03 39.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 7.7 m -115.28 118.41 33.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.452 1.095 . . . . 0.0 108.331 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.57 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -100.98 146.93 26.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 111.014 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.83 135.96 33.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 109.292 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 10.4 ttm -113.27 123.3 49.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 111.004 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.639 ' CZ ' ' HB2' ' A' ' 50' ' ' LYS . 18.9 p90 -135.77 160.03 39.81 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 110.97 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.483 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -90.27 133.13 35.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 110.989 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.699 HG13 ' O ' ' A' ' 27' ' ' VAL . 8.0 p -66.21 74.0 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 109.247 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.41 -42.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.261 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.95 77.43 40.46 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 55.45 3.97 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.516 1.798 . . . . 0.0 110.98 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 63.3 t60 -148.69 -47.79 0.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.103 . . . . 0.0 109.568 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 54.6 t -99.9 120.94 55.8 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.431 1.082 . . . . 0.0 109.313 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 175.02 11.79 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.482 1.78 . . . . 0.0 110.975 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.483 HG21 ' SD ' ' A' ' 26' ' ' MET . 26.1 t -121.59 -54.44 3.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 109.29 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 16.4 mttt -127.35 157.75 39.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.489 1.118 . . . . 0.0 109.29 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 46.0 mtm180 -152.05 121.89 7.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.335 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.519 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -153.63 -173.0 22.32 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.478 1.111 . . . . 0.0 110.996 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 65.6 m -100.87 164.26 11.92 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.7 tt -163.26 166.82 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.14 . . . . 0.0 109.285 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 2.7 p-10 -110.35 -56.74 2.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.281 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.3 p -104.89 124.88 59.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 109.281 -179.937 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 36.6 t -69.84 119.02 68.69 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 108.29 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.08 176.96 9.24 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.486 1.782 . . . . 0.0 111.011 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 80.5 tttt -87.52 154.84 20.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.1 m -94.97 163.91 13.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 109.979 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 60.3 p -122.93 -177.34 3.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 110.02 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.8 mt -85.25 -16.68 39.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 109.354 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 48' ' ' LEU . . . . . 0.444 ' O ' HG12 ' A' ' 27' ' ' VAL . 30.6 tp -92.2 -68.16 0.81 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.331 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 13.6 m -103.88 163.52 3.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.545 1.153 . . . . 0.0 109.266 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.639 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 40.3 mttp -136.8 129.27 30.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.345 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 86.6 m-85 -107.74 100.62 9.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.095 . . . . 0.0 111.057 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 11.6 t -90.27 129.35 41.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.8 m -114.19 145.27 41.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.501 1.126 . . . . 0.0 108.29 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.4 p -138.6 142.68 39.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.091 . . . . 0.0 108.283 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.1 p-10 -100.88 45.64 0.97 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.543 1.152 . . . . 0.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -135.29 152.32 51.38 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.532 1.145 . . . . 0.0 110.367 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.466 ' O ' ' HG2' ' A' ' 58' ' ' LYS . 17.2 m-20 -72.1 147.92 46.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.128 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 58' ' ' LYS . . . . . 0.466 ' HG2' ' O ' ' A' ' 57' ' ' ASP . 0.0 OUTLIER 39.0 47.29 1.23 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.551 1.157 . . . . 0.0 109.266 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 31.7 p -93.41 -47.57 6.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.127 . . . . 0.0 108.286 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 36.1 p-10 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.521 1.138 . . . . 0.0 109.307 -179.985 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 1' ' ' LEU . . . . . 0.401 HD12 HG23 ' A' ' 13' ' ' THR . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 12.1 ptpt -124.75 128.6 49.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.474 1.109 . . . . 0.0 109.325 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -139.68 177.98 7.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 108.278 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 48.5 mttp -100.88 154.25 18.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.301 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 9.4 mtpp -100.45 -162.56 0.95 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 0.0 109.316 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.1 mp -49.79 -30.27 9.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.254 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.479 HG12 ' H ' ' A' ' 9' ' ' LEU . 54.4 t -102.61 129.51 25.79 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 -18.31 18.95 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.549 1.815 . . . . 0.0 110.984 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.479 ' H ' HG12 ' A' ' 7' ' ' VAL . 32.9 mt -88.46 2.85 51.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.118 . . . . 0.0 109.316 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -133.63 135.72 44.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 111.021 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -130.61 150.3 51.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.99 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 38.0 tttm -138.18 166.09 25.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.551 1.157 . . . . 0.0 109.35 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.401 HG23 HD12 ' A' ' 1' ' ' LEU . 65.0 m -108.83 123.29 48.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 110.387 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 85.4 m -54.92 114.35 6.86 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 108.316 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 167.61 26.64 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.472 1.775 . . . . 0.0 110.999 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -44.77 137.38 4.01 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.465 1.103 . . . . 0.0 109.29 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 109.09 -38.13 3.48 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.454 1.096 . . . . 0.0 111.007 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 6.2 ptpt -125.06 131.54 53.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.514 0.773 . . . . 0.0 109.278 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 2.7 m120 -136.28 14.67 3.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.269 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 78.4 mt -118.68 161.47 20.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 75.0 m -115.61 124.47 51.05 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.127 . . . . 0.0 108.323 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.547 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -107.74 145.99 32.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.989 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.6 ptpt -140.03 135.8 33.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.27 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 2.1 tmm? -114.79 126.31 54.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 110.998 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.537 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 20.9 p90 -142.44 166.02 25.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 110.992 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.44 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.2 OUTLIER -89.68 132.26 35.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 111.04 179.958 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.56 HG11 ' O ' ' A' ' 47' ' ' LEU . 10.1 p -66.47 72.79 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.547 1.154 . . . . 0.0 109.319 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.44 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.23 -42.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.11 78.06 32.97 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.543 1.152 . . . . 0.0 109.312 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 58.16 4.78 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.506 1.792 . . . . 0.0 111.007 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 16.0 t-80 -151.62 -46.35 0.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.588 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.1 t -100.84 115.69 65.02 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.474 1.109 . . . . 0.0 109.344 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -179.52 5.07 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.48 1.779 . . . . 0.0 111.014 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 40.5 t -128.23 -51.32 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.558 1.161 . . . . 0.0 109.282 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.468 ' O ' ' HG3' ' A' ' 36' ' ' ARG . 3.9 mttm -126.86 156.79 40.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.327 179.942 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.468 ' HG3' ' O ' ' A' ' 35' ' ' LYS . 0.5 OUTLIER -153.88 127.47 8.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 0.0 110.312 179.985 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.468 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.16 -171.24 28.04 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.493 1.12 . . . . 0.0 110.988 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 58.1 m -99.83 163.58 12.4 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.302 -0.999 . . . . 0.0 108.302 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.8 tt -163.14 157.39 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 10.3 p-10 -99.34 -53.15 3.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 109.336 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.4 p -108.61 135.19 48.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 0.0 109.284 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 12.5 t -81.89 116.58 64.11 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 108.375 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 174.93 11.92 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.493 1.786 . . . . 0.0 111.029 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 27.2 tttp -81.7 170.43 15.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.4 m -109.83 164.33 12.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.437 1.086 . . . . 0.0 110.007 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 22.0 p -125.48 -177.78 4.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.451 1.094 . . . . 0.0 109.994 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 47' ' ' LEU . . . . . 0.56 ' O ' HG11 ' A' ' 27' ' ' VAL . 7.8 mp -84.31 -15.26 47.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 0.0 109.302 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 48' ' ' LEU . . . . . 0.43 ' O ' HG12 ' A' ' 27' ' ' VAL . 49.4 tp -94.42 -68.09 0.82 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 3.8 m -104.2 159.47 5.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.277 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.537 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 28.1 ttmt -135.79 127.11 28.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.353 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 15.8 m-85 -108.4 103.67 12.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 111.036 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 18.2 t -99.35 132.01 45.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.286 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 10.4 m -113.73 143.08 45.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 108.297 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -136.57 146.58 46.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 108.329 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 14.0 p-10 -104.82 45.86 0.94 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.326 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.1 p -130.34 153.63 48.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.403 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 19.4 m-20 -72.65 144.12 47.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 67.8 mttm 42.99 50.74 5.36 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.319 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 11.7 p -94.56 -46.17 7.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.113 . . . . 0.0 108.273 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 41.3 p-10 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.267 -179.971 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 1' ' ' LEU . . . . . 0.583 HD13 ' OD1' ' A' ' 19' ' ' ASN . 26.5 mt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 61.5 pttt -135.62 134.74 39.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.306 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.6 m -128.76 169.47 14.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 108.296 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 45.1 mmtt -90.4 155.74 18.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 0.0 109.272 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' LYS . . . . . 0.499 ' O ' ' NH1' ' A' ' 36' ' ' ARG . 31.6 mtmt -89.67 -169.68 2.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.1 mp -50.61 -36.82 36.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.105 . . . . 0.0 109.355 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.4 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 38.7 t -99.81 129.73 28.02 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.4 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.3 Cg_endo -75.01 57.03 4.44 Favored 'Trans proline' 0 C--N 1.361 1.206 0 O-C-N 124.486 1.782 . . . . 0.0 110.985 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 10.2 mt -144.7 -46.01 0.24 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.107 . . . . 0.0 109.286 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 30.3 m-85 -99.72 136.54 39.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 111.024 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 p -119.41 149.89 41.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.041 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 64.3 tttm -136.32 135.39 38.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 109.3 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 56.7 m -81.87 123.89 29.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.405 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.8 m -60.99 131.53 91.86 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 0.0 108.31 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 177.59 8.39 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.542 1.812 . . . . 0.0 110.971 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -56.07 132.04 49.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.283 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.33 -40.8 2.41 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.52 1.138 . . . . 0.0 110.993 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 49.8 mttp -104.25 135.81 45.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.558 0.799 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 19' ' ' ASN . . . . . 0.583 ' OD1' HD13 ' A' ' 1' ' ' LEU . 95.0 m-20 -146.52 21.02 1.34 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 76.7 mt -130.17 163.42 26.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.152 . . . . 0.0 109.332 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 12.8 m -116.26 115.01 25.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 108.252 -179.916 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.623 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -96.39 143.88 27.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 111.012 179.96 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 30.1 ttpt -136.54 133.77 36.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.265 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -113.68 123.72 50.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 110.968 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.451 ' HA ' HG23 ' A' ' 34' ' ' VAL . 35.8 p90 -141.29 166.56 24.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 111.011 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.421 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.3 OUTLIER -89.65 130.87 35.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 111.011 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.622 HG11 ' O ' ' A' ' 47' ' ' LEU . 14.9 p -67.01 74.61 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.117 . . . . 0.0 109.327 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.421 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -170.39 -41.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -120.81 78.43 30.82 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.326 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 59.46 5.18 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.49 1.784 . . . . 0.0 111.042 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 66.0 t60 -152.69 -46.23 0.1 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 109.618 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 57.7 t -99.89 116.77 64.41 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 109.285 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 33' ' ' PRO . . . . . 0.422 ' CG ' ' HE ' ' A' ' 36' ' ' ARG . 18.3 Cg_endo -75.05 -178.05 3.91 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.459 1.768 . . . . 0.0 110.975 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.451 HG23 ' HA ' ' A' ' 25' ' ' PHE . 23.5 t -129.48 -56.44 1.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.13 . . . . 0.0 109.34 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.475 ' C ' ' HG2' ' A' ' 36' ' ' ARG . 4.7 mttt -128.19 150.07 50.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.499 ' NH1' ' O ' ' A' ' 5' ' ' LYS . 1.5 mtt85 -143.81 122.65 12.69 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 110.284 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.573 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -153.51 -168.68 17.6 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.501 1.126 . . . . 0.0 110.99 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 56.3 m -105.9 160.33 15.34 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.8 tt -158.2 167.31 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -109.48 -57.19 2.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 109.332 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.2 p -105.38 124.91 60.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 12.2 t -70.55 118.98 69.66 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.554 1.159 . . . . 0.0 108.313 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 179.21 6.31 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.486 1.782 . . . . 0.0 110.964 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.3 tttm -87.86 159.98 18.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.297 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.3 m -101.02 161.2 13.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.017 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 60.4 p -124.62 -177.41 3.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.992 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 47' ' ' LEU . . . . . 0.622 ' O ' HG11 ' A' ' 27' ' ' VAL . 7.9 mp -84.95 -13.07 51.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.281 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 48' ' ' LEU . . . . . 0.611 ' O ' HG12 ' A' ' 27' ' ' VAL . 38.4 tp -93.53 -67.57 0.85 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -179.946 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 4.2 m -109.55 154.03 11.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.444 1.09 . . . . 0.0 109.272 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.431 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 8.7 mttp -126.7 130.79 51.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 0.0 109.269 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 11.5 m-85 -111.63 108.52 18.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.115 . . . . 0.0 110.994 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 10.9 t -101.98 132.31 48.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 9.6 m -115.31 141.37 48.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 108.323 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -134.69 143.41 47.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 108.252 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.1 p-10 -100.39 47.09 0.94 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 109.29 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -134.61 147.0 50.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 110.414 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 16.9 m-20 -66.37 142.87 57.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 57.9 pttt 39.9 54.7 2.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 109.301 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 30.9 p -100.26 -43.08 6.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.434 1.084 . . . . 0.0 108.237 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 41.9 p-10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.993 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 49.8 mttm -128.3 133.94 48.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.461 ' SG ' ' OD1' ' A' ' 60' ' ' ASN . 2.9 m -140.38 175.32 9.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 108.29 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 29.2 mtmm -98.89 156.29 16.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.105 . . . . 0.0 109.332 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.3 mtmp? -102.16 -163.96 1.05 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.306 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 6.3 mp -49.79 -29.56 8.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.12 . . . . 0.0 109.253 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.449 HG13 ' HD2' ' A' ' 8' ' ' PRO . 21.8 t -105.15 136.6 19.16 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.338 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.449 ' HD2' HG13 ' A' ' 7' ' ' VAL . 18.1 Cg_endo -75.05 -30.06 7.49 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.471 1.774 . . . . 0.0 110.971 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 61.2 mt -78.43 0.96 23.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -127.33 139.05 53.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.56 1.163 . . . . 0.0 110.981 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 p -137.44 150.07 47.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 109.993 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 48.0 tttm -137.7 166.15 24.65 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 17.8 m -107.94 134.12 51.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.128 . . . . 0.0 110.399 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 99.2 m -66.34 114.51 17.34 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 108.294 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 166.71 28.56 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.483 1.78 . . . . 0.0 111.011 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -46.83 131.89 11.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.105 . . . . 0.0 109.325 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.43 -41.87 2.07 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.513 1.133 . . . . 0.0 111.013 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 4.6 mptt -104.8 134.19 48.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 0.733 . . . . 0.0 109.324 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 34.3 m-80 -138.97 17.42 2.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 0.0 109.267 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 52.3 mt -134.44 159.34 41.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 -179.942 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' CYS . . . . . 0.483 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 72.0 m -115.24 120.03 38.33 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.48 1.112 . . . . 0.0 108.296 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.58 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -100.22 145.56 27.92 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.546 1.154 . . . . 0.0 111.002 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 22.0 pttt -140.85 126.87 19.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 109.329 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 2.6 tmm? -105.32 123.88 48.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.107 . . . . 0.0 111.015 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.464 ' HA ' HG23 ' A' ' 34' ' ' VAL . 18.9 p90 -137.44 161.38 36.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 110.975 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.455 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -89.62 132.04 35.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 111.003 -179.994 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 84.1 t -65.78 73.95 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.287 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.66 -42.52 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.37 78.22 35.55 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 109.297 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 55.21 3.89 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.46 1.768 . . . . 0.0 110.969 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 63.7 t60 -148.92 -47.5 0.15 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.545 1.153 . . . . 0.0 109.622 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 61.5 t -99.85 118.04 62.45 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 176.51 9.83 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.484 1.781 . . . . 0.0 110.957 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.464 HG23 ' HA ' ' A' ' 25' ' ' PHE . 21.4 t -121.7 -59.94 2.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 7.0 mttp -122.0 156.16 34.04 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.521 1.138 . . . . 0.0 109.288 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 75.8 mtm180 -150.92 128.23 11.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 0.0 110.306 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.484 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -160.57 -171.62 26.75 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.444 1.09 . . . . 0.0 110.998 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 62.0 m -100.12 165.31 11.57 Favored 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 108.285 -1.006 . . . . 0.0 108.285 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.3 tt -162.89 160.77 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 109.332 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 13.9 t0 -105.72 -48.04 3.74 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 109.277 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 9.1 p -119.26 127.77 75.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 3.7 t -68.52 119.96 72.07 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 108.276 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -179.7 5.25 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.435 1.755 . . . . 0.0 111.005 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 11.5 tttt -81.31 148.96 29.15 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.447 1.092 . . . . 0.0 109.315 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.6 m -97.62 154.45 17.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.1 . . . . 0.0 110.04 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 69.3 p -116.87 -179.24 3.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 110.043 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 67.3 mt -85.2 -20.48 30.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.3 tt -89.82 -65.14 1.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.311 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 11.5 m -108.09 133.88 51.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 109.304 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 38.4 mttp -112.67 127.96 56.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.247 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 14.5 m-85 -107.58 96.7 6.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 0.0 111.025 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 75.5 t -92.58 136.73 23.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 24.1 m -115.63 152.32 33.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 108.347 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.7 p -145.73 145.5 30.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.13 . . . . 0.0 108.321 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 39.2 p-10 -106.77 49.85 0.79 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -134.25 149.57 50.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.115 . . . . 0.0 110.354 -179.938 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 17.5 m-20 -66.09 141.36 58.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 0.0 109.278 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 61.8 mttp 40.13 56.22 2.58 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 109.325 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 24.7 p -100.57 -44.8 5.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 108.301 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.483 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 37.8 p-10 . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.485 1.116 . . . . 0.0 109.318 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.6 mm? . . . . . 0 N--CA 1.452 -0.36 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.8 tptt -124.9 122.45 37.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 109.283 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -133.8 -176.74 4.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.14 . . . . 0.0 108.32 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 52.1 mmtt -106.61 165.08 11.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.327 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 25.8 mtmt -92.84 -165.14 1.28 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.304 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.472 ' H ' HD12 ' A' ' 6' ' ' LEU . 6.5 mp -54.09 -43.44 70.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.279 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.605 ' CG1' HD12 ' A' ' 9' ' ' LEU . 92.2 t -99.95 136.21 20.24 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 109.274 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 8' ' ' PRO . . . . . 0.416 ' HD2' HG13 ' A' ' 7' ' ' VAL . 18.4 Cg_endo -75.0 60.84 5.55 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.529 1.805 . . . . 0.0 110.99 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.605 HD12 ' CG1' ' A' ' 7' ' ' VAL . 7.7 mt -142.76 -46.83 0.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.249 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 70.5 m-85 -99.63 143.94 29.29 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 111.015 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.6 p -116.15 151.07 36.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 110.019 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 22.7 ttmt -130.64 148.1 52.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 34.6 m -104.52 123.18 47.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.1 . . . . 0.0 110.399 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 80.1 m -54.96 123.75 48.63 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 108.286 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -178.89 4.48 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.487 1.783 . . . . 0.0 111.0 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -62.43 131.82 50.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 110.3 -38.75 3.16 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.512 1.132 . . . . 0.0 111.023 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 2.7 mptt -96.84 133.96 40.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 0.75 . . . . 0.0 109.302 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 33.3 m-80 -137.78 12.25 2.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 50.1 mt -130.86 173.12 11.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 29.2 m -122.99 139.28 54.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 108.354 179.955 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.609 ' CE2' ' HA3' ' A' ' 37' ' ' GLY . 0.2 OUTLIER -120.67 146.46 46.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 110.978 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.2 pttt -137.74 126.12 23.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.14 . . . . 0.0 109.289 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 6.8 ttm -99.73 130.56 45.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.983 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.554 ' CZ ' ' HA ' ' A' ' 33' ' ' PRO . 9.6 m-85 -130.44 163.72 26.33 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.493 1.121 . . . . 0.0 111.023 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.554 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -105.31 131.7 52.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 110.965 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.64 HG22 ' O ' ' A' ' 48' ' ' LEU . 30.9 m -67.15 74.21 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.431 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -170.78 -41.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -125.1 74.72 67.21 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.327 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 64.67 6.08 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.499 1.789 . . . . 0.0 110.942 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 67.7 t60 -158.54 -44.75 0.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.62 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 60.5 t -99.84 132.31 23.13 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.283 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 33' ' ' PRO . . . . . 0.554 ' HA ' ' CZ ' ' A' ' 25' ' ' PHE . 18.2 Cg_endo -75.04 158.06 42.25 Favored 'Trans proline' 0 C--N 1.361 1.204 0 O-C-N 124.456 1.766 . . . . 0.0 111.003 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.554 HG21 ' SD ' ' A' ' 26' ' ' MET . 38.2 t -107.49 -62.09 2.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 109.27 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 2.7 mttm -127.5 160.31 31.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.45 ' CZ ' ' O ' ' A' ' 6' ' ' LEU . 0.0 OUTLIER -146.71 129.14 15.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 110.307 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.609 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -159.41 -177.76 32.79 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.532 1.145 . . . . 0.0 111.031 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 40.7 m -100.03 157.56 16.46 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.1 tt -151.13 166.93 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -110.04 -58.47 2.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.316 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.1 p -105.15 125.74 60.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 12.3 t -67.17 113.86 15.65 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 108.291 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 -179.07 4.64 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.472 1.775 . . . . 0.0 110.968 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 23.4 tttm -89.71 172.51 8.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.318 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 16.3 m -110.18 153.03 25.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 110.035 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 3.2 p -113.98 -179.65 3.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.107 . . . . 0.0 110.023 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.7 mt -85.29 -19.82 30.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.337 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 48' ' ' LEU . . . . . 0.64 ' O ' HG22 ' A' ' 27' ' ' VAL . 58.7 tp -89.75 -64.74 1.1 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 0.0 109.316 179.936 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 2.2 p -105.27 158.04 5.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.11 . . . . 0.0 109.254 -179.948 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.15 138.9 53.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.17 . . . . 0.0 109.287 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 10.4 m-85 -121.43 116.92 25.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 110.98 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 90.6 t -117.28 126.75 74.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.311 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 2.0 m -109.14 160.12 16.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 108.297 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -158.84 150.99 21.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 108.294 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.9 p-10 -105.01 49.79 0.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.548 1.155 . . . . 0.0 109.319 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -135.8 155.02 51.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.358 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 11.3 m-20 -73.65 145.5 45.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 109.303 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 44.32 44.94 7.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.304 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 3.7 p -93.63 -38.02 11.56 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 108.303 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 48.2 p-10 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.322 179.996 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.2 mm? . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -131.57 135.89 47.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.268 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -138.12 176.35 8.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 0.0 108.247 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 54.7 mtmt -91.52 153.36 19.84 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.445 1.091 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 4.7 mtpt -91.4 -170.37 2.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.128 . . . . 0.0 109.296 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.3 mp -49.64 -42.91 46.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.536 1.147 . . . . 0.0 109.3 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 47.3 t -99.6 132.89 22.35 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.442 1.089 . . . . 0.0 109.291 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 57.41 4.55 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.549 1.815 . . . . 0.0 110.986 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.4 mt -143.53 -46.67 0.29 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 109.35 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.8 m-85 -100.9 136.59 40.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 0.0 110.977 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -116.33 150.34 37.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.101 . . . . 0.0 109.986 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 24.4 mttt -140.76 143.22 34.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.135 . . . . 0.0 109.299 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.1 m -92.4 131.55 37.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.522 1.139 . . . . 0.0 110.391 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 79.9 m -60.53 112.43 5.56 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 108.314 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 177.25 8.83 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.487 1.783 . . . . 0.0 111.008 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -50.05 132.75 23.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.281 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 113.07 -41.56 2.19 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.467 1.104 . . . . 0.0 110.981 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 5.0 mptt -110.12 137.16 48.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 0.778 . . . . 0.0 109.322 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 37.8 m-80 -140.63 14.75 2.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.316 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.1 mt -132.17 167.29 20.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.6 m -118.67 125.74 50.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.143 . . . . 0.0 108.298 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.625 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -106.25 146.0 30.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 110.964 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -138.51 131.82 30.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.27 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 20.0 ttt -107.76 127.39 53.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.56 1.163 . . . . 0.0 111.015 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.645 ' CZ ' ' HB3' ' A' ' 33' ' ' PRO . 11.5 m-85 -127.43 171.01 11.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.109 . . . . 0.0 110.994 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.714 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -115.37 134.83 54.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 111.038 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.714 HG13 ' O ' ' A' ' 27' ' ' VAL . 7.2 p -67.87 74.98 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.267 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.401 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -171.78 -40.81 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.557 1.161 . . . . 0.0 109.304 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -125.33 74.2 67.93 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 56.1 4.13 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.541 1.811 . . . . 0.0 111.022 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 67.0 t60 -149.99 -47.06 0.13 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.441 1.088 . . . . 0.0 109.599 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.403 ' HA ' ' HD3' ' A' ' 33' ' ' PRO . 40.2 t -101.15 133.39 20.99 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.465 1.103 . . . . 0.0 109.317 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 33' ' ' PRO . . . . . 0.645 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 18.2 Cg_endo -74.99 173.21 14.89 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.487 1.783 . . . . 0.0 110.989 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.714 HG21 ' SD ' ' A' ' 26' ' ' MET . 59.0 t -121.82 -55.69 3.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.524 ' O ' ' HG3' ' A' ' 36' ' ' ARG . 16.9 mttt -129.73 159.71 35.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.29 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.552 ' HG2' ' NH1' ' A' ' 36' ' ' ARG . 0.3 OUTLIER -151.88 130.74 12.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 110.288 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.578 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.87 -173.81 32.02 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.43 1.081 . . . . 0.0 111.002 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 40.3 m -99.9 160.1 14.57 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.311 -0.996 . . . . 0.0 108.311 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.8 tt -156.07 163.54 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 109.254 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 17.9 t0 -105.74 -50.52 3.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.545 1.153 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.6 m -112.24 136.32 48.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.554 1.159 . . . . 0.0 109.341 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 29.4 t -82.83 116.16 62.53 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 108.262 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 177.86 8.05 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.523 1.802 . . . . 0.0 110.969 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 27.0 tptt -88.58 154.52 20.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 9.5 m -91.84 165.26 13.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.113 . . . . 0.0 110.032 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 6.4 p -129.87 -178.61 4.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 110.013 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.9 mt -84.87 -18.11 35.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.321 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 51.5 tp -90.58 -65.92 0.97 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.26 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 3.7 m -104.72 154.83 6.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.3 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 4.8 tppt? -125.79 122.46 36.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 1.098 . . . . 0.0 109.311 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 11.3 m-85 -109.17 103.37 12.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 111.02 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 76.9 t -100.64 134.57 40.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.3 m -116.27 153.06 32.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 108.31 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -151.33 143.95 24.32 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.478 1.111 . . . . 0.0 108.3 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 6.0 p30 -104.8 47.43 0.87 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.274 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -130.95 149.83 52.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.358 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 18.8 m-20 -66.48 140.13 58.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 109.331 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 26.9 mtmm 43.01 55.06 4.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.288 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 18.4 p -100.05 -44.88 5.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 108.29 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.6 p-10 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.266 -179.965 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 12.5 mt . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.8 ptpt -105.63 140.76 38.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 109.339 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.435 ' SG ' ' OD1' ' A' ' 60' ' ' ASN . 1.8 m -140.0 176.98 8.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 108.308 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 49.5 mttp -89.83 150.49 22.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 7.6 mtpt -94.28 -167.76 1.73 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.261 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.5 mt -49.62 -43.65 46.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.323 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 31.5 t -99.59 132.97 22.23 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 109.276 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.08 54.41 3.67 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.495 1.787 . . . . 0.0 110.992 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.7 mt -141.69 -45.9 0.36 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.266 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 47.6 m-85 -99.83 134.9 42.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.091 . . . . 0.0 111.007 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 p -121.47 149.81 42.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 110.027 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 29.5 mttp -139.1 162.33 35.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.264 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.4 m -111.2 121.68 45.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.476 1.11 . . . . 0.0 110.389 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 6.1 m -54.89 113.36 5.25 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 0.0 108.247 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 176.57 9.75 Favored 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.471 1.774 . . . . 0.0 110.974 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -44.22 131.73 6.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.242 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.94 -42.83 1.82 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.463 1.102 . . . . 0.0 111.011 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 16.3 mtmm -114.36 141.06 48.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 0.762 . . . . 0.0 109.329 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.6 m-80 -146.75 19.36 1.3 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 56.7 mt -132.63 160.91 35.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 109.263 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 85.8 m -117.16 125.89 51.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 108.341 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.578 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -106.28 146.72 30.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 110.992 -179.978 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 36.7 pttt -140.85 131.26 25.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.125 . . . . 0.0 109.299 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 2.8 tmm? -109.57 125.99 53.11 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 111.033 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.517 ' CZ ' ' HB2' ' A' ' 50' ' ' LYS . 25.1 p90 -136.1 158.12 45.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.484 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -89.76 133.92 34.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 110.98 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 99.1 t -65.7 72.44 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.471 1.107 . . . . 0.0 109.266 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.484 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -165.22 -42.45 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.12 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.19 77.63 33.35 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.349 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 57.47 4.6 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.529 1.805 . . . . 0.0 111.036 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 55.4 t60 -152.01 -49.48 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 109.566 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 46.9 t -99.81 123.16 48.53 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 0.0 109.326 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 177.82 8.08 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.545 1.813 . . . . 0.0 110.953 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.472 HG21 ' SD ' ' A' ' 26' ' ' MET . 26.3 t -123.43 -56.94 2.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.098 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.458 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 3.3 mttm -122.75 153.9 38.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 36' ' ' ARG . . . . . 0.458 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 16.3 mtt180 -148.27 123.56 10.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.35 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 37' ' ' GLY . . . . . 0.525 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -155.25 -173.8 24.39 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.493 1.12 . . . . 0.0 111.004 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 31.8 m -99.79 165.61 11.5 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 2.9 tt -164.67 159.46 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.141 . . . . 0.0 109.32 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.5 p-10 -105.31 -52.5 2.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.2 p -110.67 124.91 67.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 7.1 t -67.45 117.02 43.05 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 108.277 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -179.58 5.14 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.454 1.765 . . . . 0.0 110.963 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 35.6 ttpt -84.25 156.07 22.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.249 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.2 m -99.03 160.54 14.19 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 110.02 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.8 p -121.72 -179.96 4.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.113 . . . . 0.0 109.987 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -84.99 -17.82 36.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 0.0 109.342 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 17.8 tp -90.25 -66.0 0.96 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 19.1 m -112.57 142.68 24.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 109.288 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 50' ' ' LYS . . . . . 0.517 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 59.4 mttm -115.38 131.46 56.92 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 86.1 m-85 -108.71 93.05 4.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 111.007 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 6.2 t -89.95 132.29 35.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.105 . . . . 0.0 109.327 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 8.0 m -111.28 152.76 26.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.56 1.163 . . . . 0.0 108.319 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.3 p -146.03 144.53 30.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 108.309 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 5.9 p30 -103.96 48.57 0.84 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.84 147.54 51.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 110.402 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 8.1 m-20 -65.25 140.94 58.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 3.2 mtpm? 41.01 56.12 3.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 27.7 p -100.27 -44.76 5.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 108.264 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.435 ' OD1' ' SG ' ' A' ' 3' ' ' CYS . 30.4 p-10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.1 . . . . 0.0 109.305 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 1.2 mt . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 52.2 pttt -122.22 123.66 42.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.341 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -126.22 179.59 5.19 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.472 1.107 . . . . 0.0 108.312 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 20.6 mtpp -91.66 150.61 21.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.371 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.8 mtpt -90.75 -169.83 2.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.275 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 4.8 mp -49.91 -37.52 31.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.409 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 23.7 t -100.37 129.59 27.67 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.321 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.409 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.6 Cg_endo -74.92 55.34 3.87 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.536 1.808 . . . . 0.0 111.018 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 11.6 mt -144.95 -45.58 0.23 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 109.267 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 39.5 m-85 -99.7 136.73 39.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 111.044 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 p -118.85 149.26 41.85 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.523 1.139 . . . . 0.0 110.023 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 6.8 tptm -140.48 149.9 43.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.329 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.2 m -97.18 123.67 41.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 110.386 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 6.6 m -55.29 119.09 21.18 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.562 1.164 . . . . 0.0 108.326 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 171.77 17.68 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.521 1.8 . . . . 0.0 111.004 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -44.95 131.49 7.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.89 -43.72 1.63 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.466 1.104 . . . . 0.0 110.984 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.4 mttt -111.87 126.38 55.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 0.782 . . . . 0.0 109.31 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 88.6 m-20 -132.84 16.56 4.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 77.8 mt -127.25 162.43 26.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.259 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 67.7 m -117.3 128.35 54.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 108.26 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.61 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -109.85 145.67 36.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.517 1.136 . . . . 0.0 110.966 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.8 ptmt -139.8 131.94 28.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.33 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 4.0 ttt -109.79 128.77 55.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 110.983 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.479 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 29.9 p90 -150.22 171.6 16.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.992 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.446 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.9 mpp? -89.41 133.19 34.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.502 1.126 . . . . 0.0 110.984 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.633 HG13 ' O ' ' A' ' 27' ' ' VAL . 12.1 p -66.85 72.02 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.559 1.162 . . . . 0.0 109.312 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -169.38 -42.14 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.327 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -127.12 99.05 28.95 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.141 . . . . 0.0 109.321 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -19.8 17.49 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.479 1.778 . . . . 0.0 111.029 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 31.5 t-80 -92.53 13.88 18.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 109.61 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 98.9 t -131.93 91.61 32.37 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.49 1.118 . . . . 0.0 109.299 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 169.94 21.52 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.469 1.773 . . . . 0.0 111.013 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 40.4 t -130.21 -58.52 1.02 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 109.269 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.2 mttm -126.91 160.77 30.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.287 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 3.3 mtt85 -154.28 128.38 8.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.105 . . . . 0.0 110.329 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.547 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.17 -174.33 31.93 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.507 1.13 . . . . 0.0 111.022 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 58.7 m -99.83 163.58 12.4 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.6 tt -161.91 164.47 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -105.94 -59.71 1.74 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 4.9 p -103.47 125.96 57.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 13.6 t -68.65 119.77 71.13 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 108.255 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -179.28 4.81 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.467 1.772 . . . . 0.0 110.993 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 21.9 tptt -89.68 158.18 17.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.127 . . . . 0.0 109.266 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.1 m -102.37 160.35 14.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.037 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 6.5 p -116.62 -176.16 2.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.122 . . . . 0.0 110.005 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -85.18 -14.8 45.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.299 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.8 tt -97.66 -69.97 0.74 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 109.354 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 11.5 m -94.65 164.29 2.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.298 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.479 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 1.0 OUTLIER -142.47 129.96 21.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 109.284 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.8 m-85 -111.48 98.44 7.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.11 . . . . 0.0 110.976 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 3.5 t -90.17 131.68 36.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.454 1.096 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.2 m -114.21 149.81 35.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 0.0 108.292 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -148.26 150.28 33.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 108.276 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 13.3 p-10 -107.62 51.19 0.75 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 2.0 p -134.71 155.09 51.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.462 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 14.2 m-20 -71.35 138.53 49.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 42.8 mtpt 46.08 52.75 9.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.296 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.436 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 0.8 OUTLIER -89.24 -46.57 8.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.536 1.148 . . . . 0.0 108.284 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.436 ' N ' ' SG ' ' A' ' 59' ' ' CYS . 35.9 p-10 . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.117 . . . . 0.0 109.323 179.978 . . . . . . . . 1 1 . 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 . . . . . . . . . . . . . 54.7 mt . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 21.8 ptmt -133.85 149.29 51.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.3 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.415 ' HB3' ' OD1' ' A' ' 60' ' ' ASN . 1.8 m -139.89 -179.65 6.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 108.326 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 97.4 mttt -93.97 156.57 16.54 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.4 mtpm? -92.61 -168.46 1.97 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.143 . . . . 0.0 109.293 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 7.0 mp -49.86 -45.76 50.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.515 ' CG1' HD12 ' A' ' 9' ' ' LEU . 43.5 t -99.68 135.73 20.48 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.314 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.422 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.07 55.21 3.91 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.489 1.784 . . . . 0.0 110.939 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.515 HD12 ' CG1' ' A' ' 7' ' ' VAL . 7.7 mt -138.88 -46.56 0.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.277 179.95 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 61.7 m-85 -99.92 134.9 42.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.951 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -119.81 150.14 40.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.976 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 5.2 tptp -136.43 162.23 33.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 109.294 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.1 m -113.37 125.28 54.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 110.415 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.6 m -65.78 115.82 26.31 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.088 . . . . 0.0 108.304 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -178.92 4.49 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.506 1.792 . . . . 0.0 111.031 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -52.32 134.06 34.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 109.293 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.05 -41.43 2.23 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.481 1.113 . . . . 0.0 111.049 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 48.1 mttp -112.46 121.41 44.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 0.759 . . . . 0.0 109.28 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 85.4 m-20 -130.37 18.81 5.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.14 . . . . 0.0 109.324 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 82.3 mt -129.11 164.32 23.56 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 -179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 85.3 m -120.48 125.73 48.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 108.264 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.62 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -104.3 145.84 29.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 111.023 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 10.7 pttt -139.6 132.49 29.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.275 -179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.608 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 1.6 tmm? -111.21 124.85 53.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 111.036 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.546 ' CZ ' ' HB3' ' A' ' 33' ' ' PRO . 11.0 m-85 -124.0 148.11 47.25 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.497 1.123 . . . . 0.0 111.045 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.502 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -94.98 133.96 38.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 110.98 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.681 HG13 ' O ' ' A' ' 27' ' ' VAL . 9.3 p -66.19 73.43 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 109.279 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.44 -42.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 0.0 109.288 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -124.74 74.73 64.41 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 57.41 4.59 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.502 1.79 . . . . 0.0 110.992 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 15.1 t-80 -152.09 -47.67 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 109.607 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.404 ' HA ' ' HD3' ' A' ' 33' ' ' PRO . 38.9 t -101.24 134.96 20.01 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.113 . . . . 0.0 109.291 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' PRO . . . . . 0.546 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 18.5 Cg_endo -74.98 157.36 42.92 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.503 1.791 . . . . 0.0 111.017 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.502 HG21 ' SD ' ' A' ' 26' ' ' MET . 72.8 t -106.16 -56.25 5.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.294 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.428 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 10.9 mttm -127.97 157.6 40.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.138 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.428 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 6.9 mtm180 -153.88 130.35 10.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 110.292 179.942 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.571 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.07 -173.57 30.91 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.488 1.117 . . . . 0.0 111.036 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 67.8 m -99.84 162.67 12.85 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.7 tt -162.74 164.74 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 4.8 p-10 -108.57 -55.81 2.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.117 . . . . 0.0 109.341 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 40.3 t -106.13 125.84 61.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.271 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 8.4 t -69.27 120.97 80.29 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 108.334 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -179.89 5.43 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.498 1.788 . . . . 0.0 110.991 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 26.0 tptt -87.98 149.94 23.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 7.6 m -91.76 157.66 16.79 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 110.038 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 59.7 p -119.4 -179.02 3.73 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.986 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.0 mt -84.92 -19.64 31.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 109.336 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.9 tt -90.69 -65.13 1.04 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 16.7 m -102.87 146.24 11.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.089 . . . . 0.0 109.291 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 52.6 mtpt -119.54 116.53 26.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 109.309 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.608 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 10.6 m-85 -100.86 107.75 19.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.552 1.158 . . . . 0.0 110.996 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 91.3 t -105.28 134.86 45.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 0.0 109.36 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 17.0 m -113.91 149.35 35.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 108.297 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -144.18 146.0 32.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 108.31 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 5.4 p30 -104.99 49.96 0.8 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 109.261 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -135.0 146.96 49.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 0.0 110.424 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 19.2 m-20 -63.8 140.64 58.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.107 . . . . 0.0 109.285 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 52.7 mtmt 40.95 57.14 2.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 109.316 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 20.3 p -100.05 -43.56 6.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 108.296 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.415 ' OD1' ' HB3' ' A' ' 3' ' ' CYS . 52.7 p-10 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.266 -179.974 . . . . . . . . 1 1 . 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 . . . . . 0.559 ' O ' HG23 ' A' ' 13' ' ' THR . 17.2 mt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 55.6 pttt -132.62 129.5 38.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.8 m -133.57 173.77 11.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 108.291 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 33.1 mtmm -90.6 153.46 20.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 0.0 109.277 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 27.8 mtmt -89.82 -162.23 0.86 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.277 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.615 HD13 ' HA ' ' A' ' 35' ' ' LYS . 2.6 mm? -52.05 -44.68 64.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.414 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 51.0 t -100.01 135.3 20.44 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.285 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.414 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.06 56.96 4.45 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.545 1.813 . . . . 0.0 110.963 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.9 mt -141.99 -46.45 0.35 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 47.4 m-85 -99.46 135.64 40.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.561 1.163 . . . . 0.0 111.034 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 p -123.25 150.01 44.02 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.526 1.141 . . . . 0.0 110.032 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.3 tptt -139.29 155.25 47.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.559 HG23 ' O ' ' A' ' 1' ' ' LEU . 98.2 m -96.88 126.04 41.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 110.424 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.7 m -63.44 129.36 93.55 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.156 . . . . 0.0 108.288 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 168.68 24.28 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.553 1.817 . . . . 0.0 111.003 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -44.91 130.87 7.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.67 -43.15 1.73 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.513 1.133 . . . . 0.0 111.04 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 85.5 mttt -108.38 133.63 52.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 0.78 . . . . 0.0 109.275 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 2.9 m120 -144.0 20.37 1.78 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.13 . . . . 0.0 109.261 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 63.6 mt -131.29 159.94 36.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 3.7 m -113.96 118.54 34.43 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 108.251 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.594 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -98.91 143.57 29.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 110.964 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 22.0 ttmt -132.8 136.29 46.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 3.9 ttt -114.5 123.96 50.69 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.56 1.162 . . . . 0.0 110.983 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.559 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 17.3 p90 -138.91 160.25 40.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 110.982 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.443 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.17 131.84 35.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 110.986 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.632 HG23 ' O ' ' A' ' 27' ' ' VAL . 29.5 m -66.13 74.42 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 109.283 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.58 -42.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.456 1.098 . . . . 0.0 109.326 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.7 77.79 38.35 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.279 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 57.9 4.73 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.516 1.798 . . . . 0.0 111.001 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 70.8 t60 -151.31 -46.18 0.11 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.616 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 46.3 t -100.14 123.18 47.81 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 109.29 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 179.14 6.39 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.565 1.824 . . . . 0.0 110.99 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.419 HG23 ' HA ' ' A' ' 25' ' ' PHE . 38.8 t -127.77 -55.58 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.325 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.615 ' HA ' HD13 ' A' ' 6' ' ' LEU . 16.0 mttt -129.68 162.28 28.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.305 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.437 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 5.1 mtm180 -155.89 124.27 5.86 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 110.29 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.518 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -154.03 -168.15 17.18 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.554 1.158 . . . . 0.0 110.975 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 54.8 m -103.86 162.67 12.92 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.329 -0.989 . . . . 0.0 108.329 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.1 tt -162.29 164.4 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 10.1 p-10 -109.49 -53.71 2.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.265 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 38.8 t -108.45 125.3 65.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.284 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 8.8 t -70.29 119.26 70.99 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 108.317 179.931 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 178.59 7.05 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.479 1.779 . . . . 0.0 111.018 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 1.9 tttp -89.07 157.5 18.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 0.0 109.303 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.1 m -95.46 164.19 12.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.011 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.2 p -125.09 -177.48 3.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.976 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.443 ' O ' HG21 ' A' ' 27' ' ' VAL . 7.9 mp -85.04 -16.36 40.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.103 . . . . 0.0 109.344 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 48' ' ' LEU . . . . . 0.627 ' O ' HG22 ' A' ' 27' ' ' VAL . 43.2 tp -94.31 -67.28 0.86 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 109.334 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 7.9 m -104.04 159.72 4.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.285 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.559 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 62.5 mttt -134.25 133.34 40.71 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.549 1.156 . . . . 0.0 109.319 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 11.1 m-85 -115.53 118.06 32.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.982 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 12.2 t -113.58 128.47 70.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 109.295 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.1 m -112.05 141.26 45.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 108.287 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -136.05 143.99 44.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 108.281 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 2.7 p-10 -98.55 46.22 1.0 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 109.295 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -130.95 148.47 52.71 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 110.415 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 45.2 m-20 -67.34 139.93 57.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 0.0 109.281 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 64.7 mttm 43.61 54.07 5.61 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.562 1.164 . . . . 0.0 109.32 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 18.9 p -100.52 -41.54 6.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 108.305 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 40.6 p-10 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 179.97 . . . . . . . . 0 0 . 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 . . . . . 0.465 HD13 ' HA ' ' A' ' 1' ' ' LEU . 3.1 mm? . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 21.6 ptmt -124.63 140.5 52.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.286 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.0 m -137.16 168.76 18.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 108.247 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 16.5 mmtp -91.49 157.27 17.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 109.307 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 29.2 mtmt -89.67 -166.64 1.64 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.5 mp -51.16 -40.9 59.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.48 1.113 . . . . 0.0 109.28 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.431 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 62.6 t -99.99 132.77 22.28 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 109.278 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.431 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.3 Cg_endo -75.01 60.0 5.34 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.512 1.796 . . . . 0.0 110.99 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.9 mt -144.42 -46.56 0.25 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 109.314 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 36.6 m-85 -99.52 135.68 40.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 111.066 179.955 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.4 p -125.97 147.85 49.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 110.019 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 37.0 mtpt -140.5 145.91 37.48 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 109.32 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.1 m -88.3 124.91 34.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.425 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 5.0 m -59.07 132.31 87.26 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 108.312 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 175.16 11.61 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.511 1.795 . . . . 0.0 111.0 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -52.08 131.54 32.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.326 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 113.78 -41.68 2.14 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.494 1.121 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 80.9 mttt -109.03 134.2 51.98 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 0.763 . . . . 0.0 109.32 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 88.7 m-20 -145.5 25.6 1.34 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 30.7 mt -134.2 159.99 39.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.577 1.173 . . . . 0.0 109.31 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 6.2 m -114.56 119.56 37.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.557 1.161 . . . . 0.0 108.32 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.606 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -102.38 148.03 25.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 111.01 179.958 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 10.6 ptpt -139.05 134.39 32.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.29 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 3.4 ttp -111.63 125.5 54.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 111.009 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.67 ' CZ ' ' HB2' ' A' ' 50' ' ' LYS . 7.7 p90 -134.75 156.03 49.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 111.001 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.485 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.1 mpp? -89.76 135.48 33.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.124 . . . . 0.0 111.008 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.696 HG13 ' O ' ' A' ' 27' ' ' VAL . 8.2 p -65.66 72.24 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.485 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -164.61 -42.31 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 109.291 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.98 77.18 40.68 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.299 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 54.69 3.73 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.486 1.782 . . . . 0.0 111.012 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 53.2 t60 -148.65 -50.29 0.16 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.582 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 46.4 t -100.03 127.17 34.21 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 178.6 7.05 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.509 1.794 . . . . 0.0 111.02 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.481 HG21 ' SD ' ' A' ' 26' ' ' MET . 23.4 t -124.98 -55.08 2.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.292 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.7 mttm -125.51 158.74 33.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.153 . . . . 0.0 109.306 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 12.3 mtm180 -151.03 124.0 8.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.096 . . . . 0.0 110.308 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.573 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -152.39 -170.16 18.58 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.517 1.135 . . . . 0.0 110.999 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 34.7 m -104.05 163.59 12.28 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.334 -0.987 . . . . 0.0 108.334 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.3 tt -162.51 163.28 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.132 . . . . 0.0 109.301 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.2 p-10 -111.25 -48.39 3.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.446 1.091 . . . . 0.0 109.291 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.2 p -109.96 124.74 66.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 109.322 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 26.1 t -72.81 116.06 46.27 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.451 1.095 . . . . 0.0 108.309 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -179.42 4.97 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.493 1.786 . . . . 0.0 110.983 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.2 tttm -88.85 169.97 11.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.308 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.0 m -109.99 161.63 15.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.013 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 75.5 p -123.63 -177.0 3.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.99 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 65.0 mt -85.09 -18.16 35.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.286 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 22.9 tp -90.89 -67.71 0.83 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.285 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 27.6 m -106.84 159.4 6.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.306 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.67 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 0.2 OUTLIER -136.79 131.34 33.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.127 . . . . 0.0 109.343 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.7 m-85 -111.58 107.46 16.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.552 1.157 . . . . 0.0 111.013 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.2 t -97.54 130.06 46.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.27 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 2.8 m -112.68 147.39 36.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 108.315 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.3 p -140.87 145.6 36.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 108.299 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.3 p-10 -103.92 49.27 0.82 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.318 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -137.23 147.19 45.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.15 . . . . 0.0 110.401 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 58' ' ' LYS . 33.2 m-20 -65.63 143.63 57.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 57' ' ' ASP . 57.7 pttt 39.63 54.78 2.45 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.467 1.105 . . . . 0.0 109.279 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 31.3 p -99.54 -42.75 6.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 108.301 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 39.0 p-10 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.294 -179.981 . . . . . . . . 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 . . . . . 0.463 ' O ' HG23 ' A' ' 13' ' ' THR . 42.3 mt . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 47.1 mtpt -124.76 128.28 48.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.312 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.6 m -137.28 164.48 28.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 108.333 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 32.0 mmtt -91.04 157.78 17.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 109.323 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 25.8 mtpt -89.77 -167.57 1.89 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.328 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.6 mp -52.01 -38.88 58.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.312 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.401 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 42.2 t -99.86 131.76 24.0 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 109.229 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.401 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.3 Cg_endo -75.04 56.76 4.38 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.495 1.787 . . . . 0.0 110.978 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.9 mt -141.73 -46.2 0.36 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 19.1 m-85 -99.66 144.3 28.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 111.023 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 p -138.22 150.25 46.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 110.027 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.1 tptm -142.27 165.11 28.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.252 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.463 HG23 ' O ' ' A' ' 1' ' ' LEU . 55.8 m -97.85 124.35 42.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 110.39 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 14.3 m -57.13 132.89 80.6 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 108.308 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 160.79 39.8 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.459 1.768 . . . . 0.0 110.977 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -41.12 130.69 2.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.09 -43.81 1.59 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.438 1.086 . . . . 0.0 111.028 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.51 132.43 48.56 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 0.749 . . . . 0.0 109.299 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 2.7 m-20 -141.04 20.46 2.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 109.291 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 39.9 mt -135.51 157.6 46.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.339 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.409 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 3.5 m -113.58 112.95 24.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.491 1.119 . . . . 0.0 108.309 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.511 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.6 OUTLIER -95.55 148.77 22.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.557 1.16 . . . . 0.0 111.038 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.2 ptpt -139.2 131.53 28.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.273 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 3.8 ttt -106.03 122.28 45.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 110.979 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.497 ' CE1' ' HB2' ' A' ' 50' ' ' LYS . 5.8 p90 -134.58 159.21 41.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 110.994 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.481 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -89.61 134.14 34.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 111.016 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.495 ' O ' HG12 ' A' ' 27' ' ' VAL . 78.4 t -65.62 72.52 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.334 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.481 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -165.14 -42.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.338 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.77 77.55 38.88 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.94 55.74 4.0 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.512 1.796 . . . . 0.0 111.011 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 13.4 t-80 -149.98 -49.06 0.13 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.646 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 54.6 t -99.99 120.55 56.65 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.142 . . . . 0.0 109.292 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 175.74 10.82 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.479 1.778 . . . . 0.0 111.01 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.41 HG23 ' HA ' ' A' ' 25' ' ' PHE . 21.5 t -120.85 -59.97 2.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.112 . . . . 0.0 109.316 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.7 mttm -119.88 156.54 30.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.278 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.524 HH11 ' CG ' ' A' ' 36' ' ' ARG . 0.0 OUTLIER -147.08 122.34 10.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.115 . . . . 0.0 110.338 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.479 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -151.73 -173.59 21.63 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.489 1.118 . . . . 0.0 111.026 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 62.7 m -100.87 165.73 11.2 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 108.265 -1.013 . . . . 0.0 108.265 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 2.1 tt -164.2 164.9 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.336 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -108.97 -58.79 1.97 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 0.0 109.325 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.2 p -105.46 124.61 60.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 109.287 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 11.3 t -63.39 117.77 37.33 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 108.281 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 168.61 24.46 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.498 1.789 . . . . 0.0 111.023 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 28.8 ttpt -76.38 164.59 25.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 109.303 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.5 m -109.97 159.75 17.0 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 110.008 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 3.6 p -118.0 -178.03 3.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 110.025 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.4 mt -85.07 -16.6 40.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 58.5 tp -95.36 -67.15 0.87 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 5.5 p -101.14 154.43 4.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.451 1.094 . . . . 0.0 109.287 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.497 ' HB2' ' CE1' ' A' ' 25' ' ' PHE . 5.9 mtpm? -134.46 131.17 37.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 95.2 m-85 -112.06 106.15 14.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 110.983 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 94.3 t -96.31 128.66 47.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.2 m -110.52 143.61 40.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 108.282 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.3 p -139.93 144.6 37.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 108.274 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.1 p-10 -102.34 48.34 0.87 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.526 1.141 . . . . 0.0 109.309 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.27 152.64 51.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.362 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.407 ' O ' ' C ' ' A' ' 58' ' ' LYS . 22.6 m-20 -69.15 143.63 54.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 57' ' ' ASP . 0.0 OUTLIER 39.85 51.95 2.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 19.2 p -100.37 -41.71 6.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 108.304 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.409 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 29.9 p-10 . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.108 . . . . 0.0 109.31 179.992 . . . . . . . . 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 . . . . . 0.573 ' O ' HG23 ' A' ' 13' ' ' THR . 15.0 mt . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.2 ptpp? -130.86 146.55 52.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 0.0 109.328 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -140.07 178.75 7.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.13 . . . . 0.0 108.277 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 94.4 mttt -93.34 154.78 17.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.101 . . . . 0.0 109.238 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 17.9 mtmt -94.67 -171.52 2.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.335 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 7.0 mp -49.86 -41.56 45.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 41.4 t -99.8 132.8 22.37 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 56.31 4.25 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.48 1.779 . . . . 0.0 110.993 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.8 mt -143.5 -46.12 0.28 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.098 . . . . 0.0 109.327 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 58.7 m-85 -101.16 135.25 42.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 111.0 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.5 p -115.44 148.1 39.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 110.013 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -131.97 143.36 50.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.328 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.573 HG23 ' O ' ' A' ' 1' ' ' LEU . 98.2 m -95.55 126.28 40.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 110.43 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 64.2 m -60.12 113.76 8.16 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 108.271 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -179.89 5.44 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.528 1.804 . . . . 0.0 110.994 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -54.2 136.18 43.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.275 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 108.52 -38.71 3.2 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.49 1.119 . . . . 0.0 111.007 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 46.9 mttm -111.88 127.5 55.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 0.774 . . . . 0.0 109.247 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 26.9 m-80 -133.0 17.73 4.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.102 . . . . 0.0 109.308 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 62.8 mt -132.21 166.17 22.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.13 . . . . 0.0 109.26 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.1 m -121.56 128.92 52.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 108.262 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.62 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -107.47 143.46 35.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.988 179.964 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 18.5 ttpp -135.89 127.45 28.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 3.6 ttt -105.58 127.18 52.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 111.0 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.608 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 19.9 p90 -143.39 170.49 15.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 110.966 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.428 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.2 OUTLIER -92.97 136.92 32.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.522 1.139 . . . . 0.0 110.989 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.459 ' O ' HG12 ' A' ' 27' ' ' VAL . 72.4 t -66.81 73.09 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.428 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.84 -42.11 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -133.15 100.06 14.44 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.294 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -20.01 17.29 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.541 1.811 . . . . 0.0 110.99 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 78.2 t60 -91.83 20.43 5.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.586 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 73.0 t -134.12 94.63 17.84 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.304 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 147.78 34.55 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.517 1.798 . . . . 0.0 111.024 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 38.8 t -112.2 -55.45 4.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.13 . . . . 0.0 109.326 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.439 ' O ' ' HG3' ' A' ' 36' ' ' ARG . 3.1 mttm -129.35 155.4 45.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 0.0 109.328 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.439 ' HG3' ' O ' ' A' ' 35' ' ' LYS . 0.0 OUTLIER -147.86 124.07 10.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.274 -179.966 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.567 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -155.26 -173.72 24.32 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.481 1.113 . . . . 0.0 110.997 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 55.1 m -101.18 164.06 11.97 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.289 -1.004 . . . . 0.0 108.289 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.7 tt -162.46 162.14 1.08 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.311 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 14.7 t0 -107.62 -51.64 2.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 1.089 . . . . 0.0 109.331 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.0 m -109.55 127.62 66.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.297 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 7.4 t -70.55 118.21 62.49 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 108.309 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 179.32 6.21 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.536 1.809 . . . . 0.0 111.008 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.5 ttpm? -85.95 165.23 16.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.34 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.5 m -110.44 161.09 16.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.978 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 96.4 p -120.26 -176.71 3.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 110.038 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.6 mt -85.36 -22.44 28.44 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.147 . . . . 0.0 109.299 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.7 tt -89.86 -64.99 1.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 99.6 t -101.2 158.13 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.318 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.608 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 3.2 tptm -136.99 134.84 37.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 86.1 m-85 -118.46 108.39 14.96 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.145 . . . . 0.0 110.98 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 10.6 t -102.04 135.49 38.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.097 . . . . 0.0 109.335 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 19.3 m -112.07 152.13 28.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 108.31 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -150.5 145.7 26.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 108.298 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 36.1 p-10 -105.26 49.91 0.8 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.84 148.72 51.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.551 1.157 . . . . 0.0 110.392 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 16.4 m-20 -65.31 141.1 58.71 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 98.3 mttt 42.01 55.3 3.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 15.8 p -100.67 -42.74 6.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 108.285 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.9 p-10 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 179.99 . . . . . . . . 0 0 . 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 . . . . . 0.409 ' O ' HG23 ' A' ' 13' ' ' THR . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.271 -0.641 . . . . 0.0 109.271 . . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 23.8 ttpp -120.23 129.3 54.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.313 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.9 m -134.29 177.82 7.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 108.321 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 51.7 mmtt -93.88 154.87 17.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.8 mtmp? -89.88 -164.05 1.1 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.123 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.1 mt -54.66 -41.12 69.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 60.1 t -100.1 132.91 21.99 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 0.0 109.293 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.402 ' HB3' HH22 ' A' ' 36' ' ' ARG . 18.3 Cg_endo -74.99 59.07 5.09 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.51 1.795 . . . . 0.0 111.001 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.5 mt -145.26 -46.61 0.22 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.096 . . . . 0.0 109.262 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 33.3 m-85 -99.94 137.15 38.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 0.0 111.014 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 p -120.58 150.35 41.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.956 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 16.5 mmtm -141.98 154.96 45.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.306 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.409 HG23 ' O ' ' A' ' 1' ' ' LEU . 21.8 m -100.86 126.26 47.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.36 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 13.7 m -59.72 121.36 57.12 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 0.0 108.337 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 175.73 10.86 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.519 1.799 . . . . 0.0 111.013 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -48.94 131.16 18.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 109.333 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.64 -43.71 1.64 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.536 1.147 . . . . 0.0 111.027 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 1.8 mptp? -106.57 124.18 49.22 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.495 0.762 . . . . 0.0 109.267 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 15.7 m120 -131.34 12.34 5.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 56.9 mt -128.71 163.25 25.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 83.7 m -118.18 133.79 55.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.592 1.183 . . . . 0.0 108.302 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.63 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -111.6 144.86 40.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.993 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.1 125.86 20.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.507 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 4.1 ttp -105.87 132.76 51.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.115 . . . . 0.0 111.023 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.514 ' CE2' ' O ' ' A' ' 26' ' ' MET . 0.0 OUTLIER -142.49 159.36 42.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 0.0 111.0 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.514 ' O ' ' CE2' ' A' ' 25' ' ' PHE . 0.2 OUTLIER -90.17 131.31 36.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.417 ' O ' HG12 ' A' ' 27' ' ' VAL . 81.0 t -65.57 74.15 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.468 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.25 -42.32 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.123 . . . . 0.0 109.317 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -122.14 77.17 42.16 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 109.367 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 56.35 4.19 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.5 1.789 . . . . 0.0 111.028 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 67.9 t60 -149.2 -46.98 0.14 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.455 1.097 . . . . 0.0 109.594 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 48.5 t -99.98 126.02 38.11 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 175.06 11.74 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.531 1.806 . . . . 0.0 111.044 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.433 HG21 ' SD ' ' A' ' 26' ' ' MET . 28.9 t -124.16 -59.15 2.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.261 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 10.6 mttt -125.28 156.51 38.48 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.402 HH22 ' HB3' ' A' ' 8' ' ' PRO . 0.0 OUTLIER -151.41 127.24 10.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.275 -179.958 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.542 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -157.71 -169.18 21.11 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.423 1.077 . . . . 0.0 110.998 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 65.1 m -103.65 166.07 10.65 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.0 tt -163.81 165.52 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.568 1.167 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 4.2 p-10 -109.2 -54.97 2.47 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 109.261 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.4 p -108.03 127.25 64.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.314 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 13.1 t -70.75 115.08 32.09 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 108.285 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -178.52 4.21 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.478 1.778 . . . . 0.0 110.989 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 18.7 ttpp -88.32 168.47 12.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.3 m -106.96 165.36 11.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 110.039 179.949 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.8 p -121.93 -179.19 4.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.969 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.8 mt -85.1 -20.08 30.89 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.339 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 36.2 tp -90.05 -64.59 1.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.304 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 19.8 m -108.32 167.84 3.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 70.8 tttt -141.35 134.56 29.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.507 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 73.1 m-85 -115.67 94.31 4.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.125 . . . . 0.0 111.019 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 59.6 t -89.61 135.57 25.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.298 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 8.7 m -110.64 155.43 22.4 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.109 . . . . 0.0 108.312 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -152.44 142.99 22.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 108.301 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.1 p-10 -102.76 48.12 0.87 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.2 p -130.08 148.06 51.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 23.0 m-20 -64.48 142.0 58.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.563 1.165 . . . . 0.0 109.351 179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 22.4 pttp 40.46 57.2 2.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.308 -179.94 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.412 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 8.3 p -97.64 -46.81 5.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 108.3 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.412 ' N ' ' SG ' ' A' ' 59' ' ' CYS . 29.1 p-10 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 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 . . . . . . . . . . . . . 49.9 mt . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 64.4 pttt -139.37 148.68 43.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.275 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.7 m -139.91 170.67 15.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 108.301 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 2.6 mmmm -94.49 157.89 15.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.5 mtmt -89.54 -163.76 1.05 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 6.5 mp -58.55 -36.14 73.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.328 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.407 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 44.7 t -99.98 130.2 26.79 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.434 1.084 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.407 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -74.96 58.1 4.75 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.475 1.776 . . . . 0.0 110.978 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 10.3 mt -145.71 -45.47 0.21 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 26.9 m-85 -99.23 136.48 39.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.104 . . . . 0.0 111.009 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -118.66 150.47 39.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.137 . . . . 0.0 109.964 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.1 tmtp? -136.69 128.85 29.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.304 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 95.9 m -81.37 129.53 34.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.39 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.8 m -71.08 114.07 24.34 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 108.273 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 178.91 6.64 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.564 1.823 . . . . 0.0 111.037 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -47.77 130.92 14.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.34 -43.11 1.75 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.455 1.097 . . . . 0.0 111.024 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 45.6 mttm -115.71 134.24 55.23 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 0.768 . . . . 0.0 109.321 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 87.6 m-20 -142.69 16.46 1.98 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 67.1 mt -125.58 163.11 23.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.244 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.402 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 58.4 m -116.31 117.25 29.47 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.466 1.104 . . . . 0.0 108.342 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.638 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -97.92 140.77 31.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 110.976 -179.95 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.5 ttmt -135.54 132.66 37.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.287 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 1.7 tmt? -114.07 128.07 56.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 111.024 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.558 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 19.9 p90 -144.6 158.2 43.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 110.956 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.448 ' SD ' HG21 ' A' ' 34' ' ' VAL . 2.0 mpp? -89.68 129.41 36.11 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 110.983 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 84.4 t -65.91 74.7 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.435 1.084 . . . . 0.0 109.274 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.72 -42.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.344 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.17 78.16 33.62 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 58.57 4.95 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.458 1.767 . . . . 0.0 111.008 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 17.1 t-80 -152.19 -46.19 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 0.0 109.58 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 52.7 t -99.9 121.03 55.54 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 174.61 12.5 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.452 1.764 . . . . 0.0 110.933 -179.932 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.451 HG23 ' HA ' ' A' ' 25' ' ' PHE . 42.3 t -121.55 -54.64 3.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.562 1.164 . . . . 0.0 109.303 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.428 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 10.5 mttp -132.48 160.45 36.43 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 0.0 109.314 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.428 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 16.8 mtm180 -158.24 123.04 4.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 110.324 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.534 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -159.35 -168.37 21.28 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.462 1.101 . . . . 0.0 111.002 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 66.7 m -101.12 160.69 14.18 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.299 -1.0 . . . . 0.0 108.299 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.9 tt -157.79 162.96 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 9.5 p-10 -105.66 -48.63 3.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 109.342 179.942 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 7.3 p -114.75 134.48 57.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 6.6 t -77.8 121.41 84.13 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 108.305 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -179.66 5.19 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.439 1.757 . . . . 0.0 111.032 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 21.0 tptt -90.07 158.61 17.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.313 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.5 m -101.1 163.96 12.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.987 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.4 p -129.01 -176.24 3.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.976 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.4 mt -85.16 -15.91 42.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.262 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 38.0 tp -94.23 -68.66 0.79 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 0.0 109.269 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 12.1 t -101.16 152.33 5.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.558 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 7.7 mtpp -127.81 132.29 49.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.16 . . . . 0.0 109.303 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 54.1 m-85 -113.97 120.41 40.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 111.004 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 15.3 t -116.49 130.01 72.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 13.6 m -113.51 139.98 48.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 108.3 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -135.88 142.52 44.74 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 108.275 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.7 p-10 -99.8 46.72 0.96 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.34 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -130.6 149.02 52.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.387 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 42.8 m-20 -67.78 138.98 56.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 1.6 mtpm? 41.3 57.27 2.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.343 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.402 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 31.6 p -100.31 -42.95 6.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 108.292 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 41.4 p-10 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.968 . . . . . . . . 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 . . . . . 0.736 ' O ' HG23 ' A' ' 13' ' ' THR . 40.0 mt . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 63.6 tttt -130.8 140.25 50.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.46 1.1 . . . . 0.0 109.276 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.0 m -138.71 166.12 25.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.148 . . . . 0.0 108.285 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 10.2 mmmt -91.23 157.44 17.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.135 . . . . 0.0 109.263 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 21.8 mtpt -90.05 -164.63 1.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 2.0 mp -54.59 -40.87 69.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 109.268 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.419 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 40.3 t -99.63 133.82 21.55 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.419 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.4 Cg_endo -74.98 55.37 3.92 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.485 1.782 . . . . 0.0 110.993 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.0 mt -141.24 -46.17 0.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.305 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.6 m-85 -99.63 135.05 41.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 111.002 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.3 p -130.2 150.3 51.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.447 1.092 . . . . 0.0 110.004 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.1 tmtt? -143.31 149.45 37.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 109.333 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.736 HG23 ' O ' ' A' ' 1' ' ' LEU . 38.2 m -89.0 131.92 34.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 110.396 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 8.3 m -63.43 132.74 95.25 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 108.333 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -178.61 4.29 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.485 1.781 . . . . 0.0 111.018 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -58.93 131.09 49.97 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.297 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.19 -41.05 2.33 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.513 1.133 . . . . 0.0 111.002 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 77.9 mttt -108.87 129.84 55.41 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.489 0.758 . . . . 0.0 109.304 179.942 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 98.4 m-20 -142.17 25.74 1.89 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.299 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 61.4 mt -132.02 159.92 37.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.941 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 5.3 m -114.73 113.76 24.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 108.287 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.592 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -95.66 147.14 23.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.123 . . . . 0.0 111.023 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.2 tmmt? -139.94 133.8 30.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.459 ' HG2' ' CG2' ' A' ' 49' ' ' VAL . 1.7 tmt? -112.32 126.41 55.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.128 . . . . 0.0 110.989 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.443 ' HA ' HG23 ' A' ' 34' ' ' VAL . 28.1 p90 -142.67 172.36 12.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 110.979 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.443 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.7 mpp? -96.42 132.48 41.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.557 1.161 . . . . 0.0 110.996 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.647 HG11 ' O ' ' A' ' 47' ' ' LEU . 13.1 p -66.52 72.57 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 0.0 109.251 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -166.96 -42.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.271 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.77 77.35 38.71 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.428 1.08 . . . . 0.0 109.307 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 57.78 4.69 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.551 1.816 . . . . 0.0 110.976 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 68.7 t60 -150.33 -46.1 0.13 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.586 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 63.1 t -99.75 116.71 64.57 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.283 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' PRO . . . . . 0.461 ' HG3' ' NH2' ' A' ' 36' ' ' ARG . 18.3 Cg_endo -74.97 175.3 11.42 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.53 1.805 . . . . 0.0 111.003 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.443 HG23 ' HA ' ' A' ' 25' ' ' PHE . 23.1 t -122.83 -53.58 2.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 109.271 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.404 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 22.0 mttt -128.66 157.46 41.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.546 1.154 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.461 ' NH2' ' HG3' ' A' ' 33' ' ' PRO . 43.7 mtt180 -150.78 124.13 8.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.322 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.56 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -154.97 -171.65 21.89 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.482 1.114 . . . . 0.0 110.984 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 34.6 m -101.44 162.07 13.17 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.0 tt -162.98 163.16 0.88 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.454 1.096 . . . . 0.0 109.266 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 5.7 p-10 -109.04 -55.34 2.42 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.462 1.101 . . . . 0.0 109.273 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.5 p -105.42 124.62 60.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 8.3 t -72.15 119.0 72.16 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.107 . . . . 0.0 108.281 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 177.17 8.95 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.531 1.806 . . . . 0.0 111.032 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 56.8 tttt -81.58 166.5 20.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.9 m -110.12 155.49 21.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.007 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 52.4 p -114.93 -177.33 3.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 109.997 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.647 ' O ' HG11 ' A' ' 27' ' ' VAL . 64.0 mt -85.03 -20.7 30.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.276 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 48' ' ' LEU . . . . . 0.493 ' O ' HG12 ' A' ' 27' ' ' VAL . 58.6 tp -91.7 -66.24 0.94 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.115 . . . . 0.0 109.296 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.459 ' CG2' ' HG2' ' A' ' 24' ' ' MET . 3.4 p -100.7 155.29 4.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 46.0 mtpt -133.01 133.11 42.68 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 85.7 m-85 -114.91 109.42 18.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 111.008 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 12.7 t -105.73 131.46 55.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.145 . . . . 0.0 109.314 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 8.9 m -113.87 147.29 38.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 108.31 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.5 p -139.31 143.49 37.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.137 . . . . 0.0 108.335 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.0 p-10 -102.02 46.27 0.94 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.301 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.18 149.79 52.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 110.393 -179.952 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.408 ' O ' ' C ' ' A' ' 58' ' ' LYS . 21.3 m-20 -67.33 142.68 56.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 57' ' ' ASP . 6.3 ptmm? 39.41 54.21 2.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.338 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 30.6 p -100.36 -41.78 6.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 108.336 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 44.0 p-10 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 109.337 179.962 . . . . . . . . 0 0 . 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 . . . . . 0.619 ' O ' HG23 ' A' ' 13' ' ' THR . 37.3 mt . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -112.66 135.03 53.86 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -137.89 176.06 9.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.138 . . . . 0.0 108.311 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 21.2 mtpp -92.43 152.13 19.87 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.544 ' O ' ' NH1' ' A' ' 36' ' ' ARG . 3.3 mtpm? -90.08 -170.14 2.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.133 . . . . 0.0 109.311 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.845 ' O ' ' NH1' ' A' ' 36' ' ' ARG . 5.2 mp -49.83 -40.84 43.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.125 . . . . 0.0 109.354 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 53.4 t -99.82 131.32 24.75 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.535 1.147 . . . . 0.0 109.34 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.456 ' HD3' HH22 ' A' ' 36' ' ' ARG . 18.3 Cg_endo -74.98 58.79 4.99 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.509 1.794 . . . . 0.0 111.028 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.2 mt -144.3 -46.52 0.26 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.343 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 29.6 m-85 -99.83 139.06 36.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 0.0 111.0 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -122.64 150.4 42.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.967 -179.949 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 71.5 mttt -146.53 150.45 35.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.105 . . . . 0.0 109.286 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.619 HG23 ' O ' ' A' ' 1' ' ' LEU . 60.7 m -99.49 124.68 44.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 0.0 110.43 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 5.7 m -54.75 117.77 14.88 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 0.0 108.356 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -175.72 2.5 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.521 1.8 . . . . 0.0 111.017 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -52.31 131.28 32.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 0.0 109.332 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 113.99 -43.07 1.78 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 2.2 mptp? -111.96 132.37 54.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 0.783 . . . . 0.0 109.35 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 5.5 m120 -139.2 14.76 2.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.57 1.168 . . . . 0.0 109.289 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 79.3 mt -129.72 160.23 34.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.292 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 83.1 m -114.31 131.1 56.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.529 1.143 . . . . 0.0 108.265 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.616 ' C ' ' CD1' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -111.95 146.54 37.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 110.985 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 12.1 ptmt -137.85 139.62 40.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 109.294 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.439 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 4.8 ttp -116.94 128.05 54.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 111.004 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.576 ' CZ ' ' HB3' ' A' ' 33' ' ' PRO . 13.0 m-85 -128.83 155.3 45.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 111.006 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.745 ' SD ' HG21 ' A' ' 34' ' ' VAL . 1.9 mpp? -99.89 135.28 41.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.569 1.168 . . . . 0.0 111.019 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.527 ' O ' HG12 ' A' ' 27' ' ' VAL . 56.1 t -66.1 73.58 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.09 -42.37 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -126.37 73.18 73.04 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.299 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 58.49 4.9 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.451 1.764 . . . . 0.0 110.977 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 71.9 t60 -151.87 -45.78 0.11 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 109.592 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 46.9 t -99.76 133.66 21.59 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.556 1.16 . . . . 0.0 109.25 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' PRO . . . . . 0.576 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 18.4 Cg_endo -75.02 156.0 42.86 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.49 1.784 . . . . 0.0 110.99 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.745 HG21 ' SD ' ' A' ' 26' ' ' MET . 40.3 t -108.62 -61.69 2.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.418 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 28.3 mttt -120.67 158.9 26.44 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.845 ' NH1' ' O ' ' A' ' 6' ' ' LEU . 8.0 mtt85 -154.59 127.67 8.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 110.251 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.563 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -159.29 -172.47 26.46 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.533 1.145 . . . . 0.0 111.004 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 43.5 m -102.45 164.21 11.79 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.329 -0.989 . . . . 0.0 108.329 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.0 tt -161.23 165.41 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.306 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 4.0 p-10 -106.36 -55.53 2.31 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.0 p -107.74 136.68 42.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 7.9 t -75.64 114.43 36.35 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.539 1.149 . . . . 0.0 108.314 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -177.32 3.39 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.45 1.763 . . . . 0.0 110.998 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 24.5 ttpt -89.78 167.63 12.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.091 . . . . 0.0 109.339 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.5 m -105.94 166.91 10.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.989 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.9 p -128.5 -178.75 4.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 0.0 109.965 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.6 mt -85.32 -19.0 32.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.485 1.115 . . . . 0.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 48.5 tp -90.87 -63.89 1.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.303 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 13.2 m -106.98 152.65 8.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 37.7 ttmt -125.41 119.02 27.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 51' ' ' TYR . . . . . 0.439 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 10.8 m-85 -102.54 111.61 24.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.981 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 89.4 t -111.7 132.28 60.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.259 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 5.5 m -107.36 152.2 24.48 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.491 1.12 . . . . 0.0 108.293 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -146.78 142.14 27.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 108.298 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 5.6 p30 -103.38 48.93 0.84 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.286 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.65 146.73 51.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 110.401 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 18.9 m-20 -64.57 140.83 58.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 109.342 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 4.6 mtmp? 42.06 56.95 3.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 21.2 p -100.07 -46.14 5.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 108.325 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 46.2 p-10 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.269 -179.98 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 61' ' ' HOH . . . . . 0.484 ' O ' ' CG2' ' A' ' 34' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.6 mp . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.36 -0.607 . . . . 0.0 109.36 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 17.5 ptpt -128.89 131.14 47.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.292 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.451 ' SG ' ' OD1' ' A' ' 60' ' ' ASN . 3.4 m -138.38 178.08 7.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 108.292 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 56.3 mmtt -98.0 158.66 15.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.433 1.083 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 15.6 mtpt -94.14 -163.56 1.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 0.0 109.282 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 7.2 mp -50.21 -46.76 54.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.266 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.553 ' CG1' HD12 ' A' ' 9' ' ' LEU . 95.9 t -99.78 136.7 20.18 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.42 ' HD2' HG13 ' A' ' 7' ' ' VAL . 18.2 Cg_endo -74.97 59.27 5.12 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.445 1.76 . . . . 0.0 111.005 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.553 HD12 ' CG1' ' A' ' 7' ' ' VAL . 7.9 mt -141.98 -47.2 0.36 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 109.262 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 47.1 m-85 -99.92 135.5 41.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.968 -179.945 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 p -116.59 149.1 40.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 110.007 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 33.1 ttmt -130.69 151.59 50.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.115 . . . . 0.0 109.268 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.1 m -105.12 119.44 39.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 110.331 -179.936 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 56.1 m -55.64 111.39 3.06 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 108.31 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 174.67 12.38 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.497 1.788 . . . . 0.0 110.983 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -47.86 133.04 14.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 109.324 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.92 -41.52 2.2 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.484 1.115 . . . . 0.0 111.022 -179.931 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 77.1 mttt -111.88 140.59 46.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 0.765 . . . . 0.0 109.304 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 41.8 m-80 -145.99 18.7 1.43 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.262 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 33.6 mt -130.02 164.2 24.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.282 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 88.6 m -118.79 127.65 53.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 108.279 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.632 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -107.24 145.16 33.03 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.48 1.112 . . . . 0.0 111.032 179.96 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.509 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 0.0 OUTLIER -136.34 136.02 39.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.282 -179.949 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -115.79 125.36 52.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 0.0 111.024 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.578 ' CD1' ' HA ' ' A' ' 33' ' ' PRO . 13.1 m-85 -132.66 164.85 25.8 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 110.977 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.721 ' SD ' HG21 ' A' ' 34' ' ' VAL . 2.0 mpp? -99.0 140.56 32.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 110.988 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.668 HG13 ' O ' ' A' ' 27' ' ' VAL . 10.2 p -67.17 72.26 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 109.281 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -169.41 -42.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.107 . . . . 0.0 109.326 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -132.49 97.39 17.7 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -18.94 18.25 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.54 1.811 . . . . 0.0 110.959 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 77.3 t60 -99.11 23.93 8.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.63 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 54.3 t -134.37 103.57 11.41 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' PRO . . . . . 0.578 ' HA ' ' CD1' ' A' ' 25' ' ' PHE . 18.2 Cg_endo -75.03 137.05 21.15 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.528 1.804 . . . . 0.0 110.951 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.721 HG21 ' SD ' ' A' ' 26' ' ' MET . 14.7 t -103.56 -59.69 3.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.09 . . . . 0.0 109.292 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.455 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 2.6 mttt -127.89 162.81 25.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.455 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 9.3 mtm180 -159.68 133.29 7.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 110.328 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.543 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -163.85 -171.13 29.71 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.511 1.132 . . . . 0.0 111.003 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 34.7 m -99.42 163.57 12.47 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.304 -0.999 . . . . 0.0 108.304 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.9 tt -163.03 160.31 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 7.0 t0 -106.26 -47.17 3.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.261 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 4.8 m -109.05 132.66 56.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.547 1.154 . . . . 0.0 109.296 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 37.2 t -80.98 117.73 69.32 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.097 . . . . 0.0 108.28 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -179.64 5.18 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.512 1.796 . . . . 0.0 111.0 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.7 ttmm -92.01 165.92 12.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.315 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 11.4 m -106.55 162.88 13.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 110.009 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 89.4 p -128.34 -179.17 4.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.017 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.8 mp -83.15 -12.05 57.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.353 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 2.2 tt -95.95 -69.46 0.75 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 9.1 t -99.49 149.36 5.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.083 . . . . 0.0 109.333 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 13.9 tptm -121.99 115.73 23.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.327 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 10.7 m-85 -105.66 114.52 28.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.145 . . . . 0.0 110.961 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.4 t -110.34 138.74 36.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.56 1.163 . . . . 0.0 109.324 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.7 m -118.16 149.62 40.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.467 1.104 . . . . 0.0 108.34 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.3 p -149.09 144.6 26.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 108.291 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 3.3 p-10 -105.27 47.73 0.86 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 109.327 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -131.27 152.1 50.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.145 . . . . 0.0 110.408 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 28.4 m-20 -68.91 141.84 54.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.561 1.163 . . . . 0.0 109.271 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 24.1 pttm 42.15 52.48 4.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.15 . . . . 0.0 109.27 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 17.4 p -98.26 -45.53 6.15 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.48 1.113 . . . . 0.0 108.328 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.451 ' OD1' ' SG ' ' A' ' 3' ' ' CYS . 43.7 p-10 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.547 1.154 . . . . 0.0 109.329 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 61' ' ' HOH . . . . . 0.536 ' O ' ' CG2' ' A' ' 34' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.3 mp . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.333 -0.618 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 96.7 mttt -122.58 127.2 49.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 109.304 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 4.6 m -129.42 161.85 29.41 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.127 . . . . 0.0 108.286 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 30.9 mmtt -91.71 159.05 16.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.297 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.0 mtpm? -89.89 -163.27 0.98 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.124 . . . . 0.0 109.295 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.7 mp -53.64 -40.52 65.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.333 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.416 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 65.5 t -100.06 132.89 22.04 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.262 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.416 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.1 60.15 5.44 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.534 1.807 . . . . 0.0 110.962 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.9 mt -144.4 -46.22 0.25 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.102 . . . . 0.0 109.318 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 16.3 m-85 -99.36 136.68 38.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 111.003 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 p -131.89 149.95 52.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 110.006 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -140.93 160.93 39.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 32.8 m -90.63 123.64 34.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 110.425 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 35.5 m -56.34 126.94 70.31 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 108.283 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.408 ' O ' ' C ' ' A' ' 16' ' ' ALA . 18.3 Cg_endo -75.03 160.99 39.39 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.469 1.773 . . . . 0.0 110.985 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.408 ' C ' ' O ' ' A' ' 15' ' ' PRO . . . -40.02 130.57 2.07 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.415 ' O ' ' HB3' ' A' ' 40' ' ' ASP . . . 116.39 -43.71 1.6 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.549 1.156 . . . . 0.0 111.032 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 45.1 mttp -104.79 133.43 49.63 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 0.756 . . . . 0.0 109.317 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 14.2 m-80 -139.25 13.97 2.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 65.0 mt -132.69 162.87 30.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.278 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 7.6 m -113.95 111.79 22.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 108.327 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.577 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -93.0 138.14 31.74 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 110.996 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 37.9 ttpt -125.96 137.17 53.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.303 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -115.62 125.93 53.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.966 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.604 ' CE1' ' HA ' ' A' ' 33' ' ' PRO . 0.4 OUTLIER -133.8 147.8 51.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 111.05 179.966 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.792 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -97.93 129.45 44.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 110.987 -179.961 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.463 ' O ' HG12 ' A' ' 27' ' ' VAL . 69.3 t -66.0 72.97 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 0.0 109.311 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.469 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -166.29 -42.43 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 0.0 109.244 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -124.73 74.65 64.23 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.318 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 57.14 4.46 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.473 1.775 . . . . 0.0 111.011 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 18.5 t-80 -150.48 -46.3 0.12 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 109.64 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.517 ' O ' ' CE2' ' A' ' 25' ' ' PHE . 42.8 t -99.85 135.49 20.46 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 33' ' ' PRO . . . . . 0.604 ' HA ' ' CE1' ' A' ' 25' ' ' PHE . 18.4 Cg_endo -74.97 154.16 42.45 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.526 1.803 . . . . 0.0 111.012 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.792 HG21 ' SD ' ' A' ' 26' ' ' MET . 36.4 t -102.14 -60.27 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.334 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.501 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 5.9 mttm -134.83 164.8 26.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.501 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 69.3 mtt180 -160.98 120.89 2.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 110.304 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.473 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -155.37 -168.4 18.43 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.506 1.129 . . . . 0.0 110.981 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 92.2 m -103.06 162.96 12.51 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.337 -0.986 . . . . 0.0 108.337 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 2.9 tt -158.26 168.24 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.152 . . . . 0.0 109.312 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 40' ' ' ASP . . . . . 0.415 ' HB3' ' O ' ' A' ' 17' ' ' GLY . 0.0 OUTLIER -105.18 -59.76 1.71 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.7 m -109.25 130.55 62.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.546 1.154 . . . . 0.0 109.329 179.944 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 12.5 t -63.83 120.34 62.61 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 108.29 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 178.09 7.72 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.528 1.804 . . . . 0.0 110.974 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 73.0 tttt -88.47 161.51 16.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 109.255 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.6 m -103.13 163.63 12.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.019 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 4.1 p -125.31 -178.04 4.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.001 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.4 mt -85.03 -19.37 32.09 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.334 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 38.8 tp -90.49 -65.85 0.98 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.431 1.082 . . . . 0.0 109.28 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 7.4 m -102.25 156.56 4.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 109.262 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 39.2 ttmt -130.38 128.12 40.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 0.0 109.292 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 71.0 m-85 -111.98 126.71 55.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 111.037 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 58.4 t -122.7 124.4 70.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.105 . . . . 0.0 109.305 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.9 m -105.39 141.24 37.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 0.0 108.294 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -140.63 142.95 34.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 108.32 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 30.8 p-10 -98.09 46.11 1.01 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 109.326 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -127.87 154.77 45.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.452 1.095 . . . . 0.0 110.395 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.406 ' O ' ' C ' ' A' ' 58' ' ' LYS . 27.6 m-20 -71.89 142.39 49.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.147 . . . . 0.0 109.344 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 57' ' ' ASP . 18.6 ptmt 40.27 50.33 2.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.327 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 16.0 p -100.36 -39.56 7.93 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 108.33 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 32.6 p-10 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.984 . . . . . . . . 0 0 . 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 . . . . . 0.429 ' O ' HG23 ' A' ' 13' ' ' THR . 1.5 tp . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -130.56 119.81 23.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 109.265 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -124.46 177.89 5.68 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 108.286 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 57.2 mmtt -94.81 159.81 14.88 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 29.5 mtpt -100.21 -163.81 1.06 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.519 1.137 . . . . 0.0 109.301 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 6.6 mp -51.27 -43.73 61.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.401 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 37.0 t -99.47 133.31 22.02 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.301 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.401 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.3 Cg_endo -74.95 54.85 3.74 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.483 1.78 . . . . 0.0 111.07 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.8 mt -142.11 -45.34 0.34 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 109.317 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 28.0 m-85 -99.24 135.01 41.27 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 1.152 . . . . 0.0 110.996 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 p -117.62 149.24 41.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 110.002 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 48.1 tttp -130.29 140.42 50.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.429 HG23 ' O ' ' A' ' 1' ' ' LEU . 24.3 m -96.82 119.99 36.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 110.371 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 5.6 m -58.03 114.93 9.6 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 108.27 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -176.25 2.78 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.471 1.774 . . . . 0.0 111.05 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -54.82 132.33 45.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.13 -40.68 2.45 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.492 1.12 . . . . 0.0 111.031 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 77.7 mttt -111.98 136.31 51.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 0.758 . . . . 0.0 109.275 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 41.1 m-80 -144.52 20.84 1.69 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 109.294 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 57.1 mt -130.1 164.02 25.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.32 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 98.1 m -118.25 124.35 47.65 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 108.346 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.55 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -106.88 147.96 29.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 111.01 -179.978 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 3.4 pttt -139.83 134.52 31.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.26 -179.949 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 6.5 ttp -110.48 127.15 55.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.454 1.096 . . . . 0.0 111.012 179.941 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.627 ' CZ ' ' HB3' ' A' ' 33' ' ' PRO . 11.3 m-85 -126.0 169.32 12.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 111.015 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.727 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -113.27 132.73 55.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.431 1.082 . . . . 0.0 110.997 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.7 HG13 ' O ' ' A' ' 27' ' ' VAL . 8.3 p -66.31 74.16 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.272 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -170.24 -41.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 109.224 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -124.71 75.13 64.42 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.262 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 58.08 4.79 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.468 1.773 . . . . 0.0 111.004 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 15.9 t-80 -152.38 -47.14 0.1 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.472 1.108 . . . . 0.0 109.612 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 39.6 t -100.69 132.85 21.69 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 109.298 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' PRO . . . . . 0.627 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 18.3 Cg_endo -75.02 169.98 21.44 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.488 1.783 . . . . 0.0 110.948 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.727 HG21 ' SD ' ' A' ' 26' ' ' MET . 61.5 t -118.17 -56.89 3.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.116 . . . . 0.0 109.274 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.0 mttm -129.22 160.06 34.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 1.101 . . . . 0.0 109.312 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 23.5 mtm180 -152.87 130.48 11.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 110.323 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.504 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.28 -173.41 30.93 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.481 1.113 . . . . 0.0 110.982 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 39.3 m -99.84 163.34 12.5 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.4 tt -162.2 161.88 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 109.334 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 3.6 p-10 -104.57 -54.29 2.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 109.281 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.0 p -105.5 132.46 52.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.342 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 31.2 t -79.57 119.0 75.43 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 108.257 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 177.95 7.88 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.517 1.799 . . . . 0.0 111.014 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.6 ttmt -90.37 155.97 18.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 109.3 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 40.5 m -93.33 160.24 14.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.992 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 60.6 p -125.76 -176.77 3.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.96 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.1 mt -85.5 -15.7 41.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 55.9 tp -93.33 -68.99 0.77 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -97.13 155.97 3.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.125 . . . . 0.0 109.329 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 38.9 ttpt -125.63 113.84 17.91 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.54 1.15 . . . . 0.0 109.296 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 23.3 m-85 -99.76 113.23 25.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 111.033 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 62.6 t -112.53 131.95 62.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.118 . . . . 0.0 109.283 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.7 m -116.58 148.24 41.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 0.0 108.322 179.916 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -144.6 142.43 30.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.454 1.097 . . . . 0.0 108.331 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 33.3 p-10 -102.61 46.94 0.9 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.295 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -131.68 146.73 52.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 110.372 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 6.6 m-20 -65.07 139.38 58.72 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.148 . . . . 0.0 109.339 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 43.31 57.55 3.77 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 1.152 . . . . 0.0 109.286 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 22.6 p -99.81 -46.58 5.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 108.287 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 -179.975 . . . . . . . . 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 . . . . . . . . . . . . . 1.2 mp . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 64.8 pttt -134.99 146.23 48.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.317 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.8 m -140.06 167.97 20.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 108.285 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 93.4 mttt -96.6 153.32 17.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.3 mtmp? -94.71 -168.57 1.85 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.287 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.5 mp -49.05 -28.56 4.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.564 HG12 ' H ' ' A' ' 9' ' ' LEU . 53.2 t -102.43 129.89 25.18 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 -15.09 21.19 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.476 1.777 . . . . 0.0 111.022 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.564 ' H ' HG12 ' A' ' 7' ' ' VAL . 25.4 mt -90.64 5.13 49.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 0.0 109.302 -179.937 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -133.82 135.4 43.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 0.0 111.028 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.7 p -134.19 150.88 51.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 1.161 . . . . 0.0 109.996 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.5 mmtt -148.21 140.46 24.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 62.7 m -82.38 135.97 35.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 110.403 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 9.6 m -70.71 133.35 86.61 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 108.29 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 176.76 9.5 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.455 1.766 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -56.59 129.63 41.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.327 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.49 -42.95 1.8 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.526 1.141 . . . . 0.0 111.009 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 3.9 mptt -102.02 122.38 43.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 0.77 . . . . 0.0 109.265 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 78.9 m-20 -134.48 23.26 3.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.571 1.169 . . . . 0.0 109.271 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 45.7 mt -134.2 160.03 39.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 7.7 m -115.28 118.41 33.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.452 1.095 . . . . 0.0 108.331 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.57 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -100.98 146.93 26.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 111.014 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.83 135.96 33.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 109.292 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 10.4 ttm -113.27 123.3 49.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 111.004 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.639 ' CZ ' ' HB2' ' A' ' 50' ' ' LYS . 18.9 p90 -135.77 160.03 39.81 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 110.97 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.483 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -90.27 133.13 35.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 110.989 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.699 HG13 ' O ' ' A' ' 27' ' ' VAL . 8.0 p -66.21 74.0 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 109.247 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.41 -42.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.261 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.95 77.43 40.46 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 55.45 3.97 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.516 1.798 . . . . 0.0 110.98 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 63.3 t60 -148.69 -47.79 0.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.103 . . . . 0.0 109.568 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 54.6 t -99.9 120.94 55.8 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.431 1.082 . . . . 0.0 109.313 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 175.02 11.79 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.482 1.78 . . . . 0.0 110.975 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.483 HG21 ' SD ' ' A' ' 26' ' ' MET . 26.1 t -121.59 -54.44 3.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 109.29 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 16.4 mttt -127.35 157.75 39.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.489 1.118 . . . . 0.0 109.29 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 46.0 mtm180 -152.05 121.89 7.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.335 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.519 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -153.63 -173.0 22.32 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.478 1.111 . . . . 0.0 110.996 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 65.6 m -100.87 164.26 11.92 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.7 tt -163.26 166.82 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.14 . . . . 0.0 109.285 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 2.7 p-10 -110.35 -56.74 2.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.281 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.3 p -104.89 124.88 59.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 109.281 -179.937 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 36.6 t -69.84 119.02 68.69 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 108.29 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.08 176.96 9.24 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.486 1.782 . . . . 0.0 111.011 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 80.5 tttt -87.52 154.84 20.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.1 m -94.97 163.91 13.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 109.979 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 60.3 p -122.93 -177.34 3.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 110.02 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.8 mt -85.25 -16.68 39.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 109.354 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 48' ' ' LEU . . . . . 0.444 ' O ' HG12 ' A' ' 27' ' ' VAL . 30.6 tp -92.2 -68.16 0.81 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.331 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 13.6 m -103.88 163.52 3.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.545 1.153 . . . . 0.0 109.266 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.639 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 40.3 mttp -136.8 129.27 30.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.345 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 86.6 m-85 -107.74 100.62 9.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.095 . . . . 0.0 111.057 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 11.6 t -90.27 129.35 41.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.8 m -114.19 145.27 41.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.501 1.126 . . . . 0.0 108.29 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.4 p -138.6 142.68 39.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.091 . . . . 0.0 108.283 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.1 p-10 -100.88 45.64 0.97 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.543 1.152 . . . . 0.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -135.29 152.32 51.38 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.532 1.145 . . . . 0.0 110.367 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.466 ' O ' ' HG2' ' A' ' 58' ' ' LYS . 17.2 m-20 -72.1 147.92 46.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.128 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 58' ' ' LYS . . . . . 0.466 ' HG2' ' O ' ' A' ' 57' ' ' ASP . 0.0 OUTLIER 39.0 47.29 1.23 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.551 1.157 . . . . 0.0 109.266 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 31.7 p -93.41 -47.57 6.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.127 . . . . 0.0 108.286 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 36.1 p-10 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.521 1.138 . . . . 0.0 109.307 -179.985 . . . . . . . . 0 0 . 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 . . . . . 0.401 HD12 HG23 ' A' ' 13' ' ' THR . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 12.1 ptpt -124.75 128.6 49.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.474 1.109 . . . . 0.0 109.325 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -139.68 177.98 7.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 108.278 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 48.5 mttp -100.88 154.25 18.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.301 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 9.4 mtpp -100.45 -162.56 0.95 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 0.0 109.316 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.1 mp -49.79 -30.27 9.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.254 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.479 HG12 ' H ' ' A' ' 9' ' ' LEU . 54.4 t -102.61 129.51 25.79 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 -18.31 18.95 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.549 1.815 . . . . 0.0 110.984 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.479 ' H ' HG12 ' A' ' 7' ' ' VAL . 32.9 mt -88.46 2.85 51.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.118 . . . . 0.0 109.316 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -133.63 135.72 44.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 111.021 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -130.61 150.3 51.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.99 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 38.0 tttm -138.18 166.09 25.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.551 1.157 . . . . 0.0 109.35 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.401 HG23 HD12 ' A' ' 1' ' ' LEU . 65.0 m -108.83 123.29 48.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 110.387 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 85.4 m -54.92 114.35 6.86 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 108.316 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 167.61 26.64 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.472 1.775 . . . . 0.0 110.999 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -44.77 137.38 4.01 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.465 1.103 . . . . 0.0 109.29 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 109.09 -38.13 3.48 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.454 1.096 . . . . 0.0 111.007 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 6.2 ptpt -125.06 131.54 53.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.514 0.773 . . . . 0.0 109.278 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 2.7 m120 -136.28 14.67 3.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.269 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 78.4 mt -118.68 161.47 20.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 75.0 m -115.61 124.47 51.05 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.127 . . . . 0.0 108.323 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.547 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -107.74 145.99 32.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.989 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.6 ptpt -140.03 135.8 33.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.27 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 2.1 tmm? -114.79 126.31 54.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 110.998 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.537 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 20.9 p90 -142.44 166.02 25.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 110.992 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.44 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.2 OUTLIER -89.68 132.26 35.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 111.04 179.958 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.56 HG11 ' O ' ' A' ' 47' ' ' LEU . 10.1 p -66.47 72.79 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.547 1.154 . . . . 0.0 109.319 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.44 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.23 -42.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.11 78.06 32.97 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.543 1.152 . . . . 0.0 109.312 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 58.16 4.78 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.506 1.792 . . . . 0.0 111.007 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 16.0 t-80 -151.62 -46.35 0.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.588 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.1 t -100.84 115.69 65.02 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.474 1.109 . . . . 0.0 109.344 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -179.52 5.07 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.48 1.779 . . . . 0.0 111.014 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 40.5 t -128.23 -51.32 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.558 1.161 . . . . 0.0 109.282 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.468 ' O ' ' HG3' ' A' ' 36' ' ' ARG . 3.9 mttm -126.86 156.79 40.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.327 179.942 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.468 ' HG3' ' O ' ' A' ' 35' ' ' LYS . 0.5 OUTLIER -153.88 127.47 8.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 0.0 110.312 179.985 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.468 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.16 -171.24 28.04 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.493 1.12 . . . . 0.0 110.988 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 58.1 m -99.83 163.58 12.4 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.302 -0.999 . . . . 0.0 108.302 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.8 tt -163.14 157.39 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 10.3 p-10 -99.34 -53.15 3.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 109.336 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.4 p -108.61 135.19 48.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 0.0 109.284 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 12.5 t -81.89 116.58 64.11 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 108.375 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 174.93 11.92 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.493 1.786 . . . . 0.0 111.029 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 27.2 tttp -81.7 170.43 15.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.4 m -109.83 164.33 12.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.437 1.086 . . . . 0.0 110.007 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 22.0 p -125.48 -177.78 4.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.451 1.094 . . . . 0.0 109.994 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.56 ' O ' HG11 ' A' ' 27' ' ' VAL . 7.8 mp -84.31 -15.26 47.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 0.0 109.302 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 48' ' ' LEU . . . . . 0.43 ' O ' HG12 ' A' ' 27' ' ' VAL . 49.4 tp -94.42 -68.09 0.82 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 3.8 m -104.2 159.47 5.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.277 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.537 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 28.1 ttmt -135.79 127.11 28.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.353 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 15.8 m-85 -108.4 103.67 12.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 111.036 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 18.2 t -99.35 132.01 45.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.286 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 10.4 m -113.73 143.08 45.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 108.297 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -136.57 146.58 46.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 108.329 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 14.0 p-10 -104.82 45.86 0.94 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.326 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.1 p -130.34 153.63 48.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.403 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 19.4 m-20 -72.65 144.12 47.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 67.8 mttm 42.99 50.74 5.36 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.319 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 11.7 p -94.56 -46.17 7.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.113 . . . . 0.0 108.273 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 41.3 p-10 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.267 -179.971 . . . . . . . . 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 . . . . . 0.583 HD13 ' OD1' ' A' ' 19' ' ' ASN . 26.5 mt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 61.5 pttt -135.62 134.74 39.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.306 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.6 m -128.76 169.47 14.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 108.296 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 45.1 mmtt -90.4 155.74 18.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 0.0 109.272 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.499 ' O ' ' NH1' ' A' ' 36' ' ' ARG . 31.6 mtmt -89.67 -169.68 2.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.1 mp -50.61 -36.82 36.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.105 . . . . 0.0 109.355 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.4 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 38.7 t -99.81 129.73 28.02 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.4 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.3 Cg_endo -75.01 57.03 4.44 Favored 'Trans proline' 0 C--N 1.361 1.206 0 O-C-N 124.486 1.782 . . . . 0.0 110.985 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 10.2 mt -144.7 -46.01 0.24 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.107 . . . . 0.0 109.286 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 30.3 m-85 -99.72 136.54 39.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 111.024 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 p -119.41 149.89 41.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.041 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 64.3 tttm -136.32 135.39 38.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 109.3 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 56.7 m -81.87 123.89 29.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.405 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.8 m -60.99 131.53 91.86 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 0.0 108.31 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 177.59 8.39 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.542 1.812 . . . . 0.0 110.971 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -56.07 132.04 49.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.283 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.33 -40.8 2.41 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.52 1.138 . . . . 0.0 110.993 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 49.8 mttp -104.25 135.81 45.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.558 0.799 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' ASN . . . . . 0.583 ' OD1' HD13 ' A' ' 1' ' ' LEU . 95.0 m-20 -146.52 21.02 1.34 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 76.7 mt -130.17 163.42 26.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.152 . . . . 0.0 109.332 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 12.8 m -116.26 115.01 25.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 108.252 -179.916 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.623 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -96.39 143.88 27.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 111.012 179.96 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 30.1 ttpt -136.54 133.77 36.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.265 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -113.68 123.72 50.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 110.968 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.451 ' HA ' HG23 ' A' ' 34' ' ' VAL . 35.8 p90 -141.29 166.56 24.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 111.011 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.421 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.3 OUTLIER -89.65 130.87 35.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 111.011 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.622 HG11 ' O ' ' A' ' 47' ' ' LEU . 14.9 p -67.01 74.61 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.117 . . . . 0.0 109.327 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.421 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -170.39 -41.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -120.81 78.43 30.82 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.326 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 59.46 5.18 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.49 1.784 . . . . 0.0 111.042 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 66.0 t60 -152.69 -46.23 0.1 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 109.618 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 57.7 t -99.89 116.77 64.41 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 109.285 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' PRO . . . . . 0.422 ' CG ' ' HE ' ' A' ' 36' ' ' ARG . 18.3 Cg_endo -75.05 -178.05 3.91 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.459 1.768 . . . . 0.0 110.975 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.451 HG23 ' HA ' ' A' ' 25' ' ' PHE . 23.5 t -129.48 -56.44 1.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.13 . . . . 0.0 109.34 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.475 ' C ' ' HG2' ' A' ' 36' ' ' ARG . 4.7 mttt -128.19 150.07 50.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.499 ' NH1' ' O ' ' A' ' 5' ' ' LYS . 1.5 mtt85 -143.81 122.65 12.69 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 110.284 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.573 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -153.51 -168.68 17.6 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.501 1.126 . . . . 0.0 110.99 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 56.3 m -105.9 160.33 15.34 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.8 tt -158.2 167.31 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -109.48 -57.19 2.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 109.332 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.2 p -105.38 124.91 60.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 12.2 t -70.55 118.98 69.66 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.554 1.159 . . . . 0.0 108.313 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 179.21 6.31 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.486 1.782 . . . . 0.0 110.964 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.3 tttm -87.86 159.98 18.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.297 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.3 m -101.02 161.2 13.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.017 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 60.4 p -124.62 -177.41 3.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.992 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.622 ' O ' HG11 ' A' ' 27' ' ' VAL . 7.9 mp -84.95 -13.07 51.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.281 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 48' ' ' LEU . . . . . 0.611 ' O ' HG12 ' A' ' 27' ' ' VAL . 38.4 tp -93.53 -67.57 0.85 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -179.946 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 4.2 m -109.55 154.03 11.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.444 1.09 . . . . 0.0 109.272 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.431 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 8.7 mttp -126.7 130.79 51.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 0.0 109.269 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 11.5 m-85 -111.63 108.52 18.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.115 . . . . 0.0 110.994 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 10.9 t -101.98 132.31 48.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 9.6 m -115.31 141.37 48.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 108.323 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -134.69 143.41 47.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 108.252 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.1 p-10 -100.39 47.09 0.94 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 109.29 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -134.61 147.0 50.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 110.414 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 16.9 m-20 -66.37 142.87 57.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 57.9 pttt 39.9 54.7 2.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 109.301 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 30.9 p -100.26 -43.08 6.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.434 1.084 . . . . 0.0 108.237 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 41.9 p-10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.993 . . . . . . . . 0 0 . 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 . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 49.8 mttm -128.3 133.94 48.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.461 ' SG ' ' OD1' ' A' ' 60' ' ' ASN . 2.9 m -140.38 175.32 9.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 108.29 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 29.2 mtmm -98.89 156.29 16.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.105 . . . . 0.0 109.332 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.3 mtmp? -102.16 -163.96 1.05 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.306 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 6.3 mp -49.79 -29.56 8.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.12 . . . . 0.0 109.253 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.449 HG13 ' HD2' ' A' ' 8' ' ' PRO . 21.8 t -105.15 136.6 19.16 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.338 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.449 ' HD2' HG13 ' A' ' 7' ' ' VAL . 18.1 Cg_endo -75.05 -30.06 7.49 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.471 1.774 . . . . 0.0 110.971 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 61.2 mt -78.43 0.96 23.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -127.33 139.05 53.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.56 1.163 . . . . 0.0 110.981 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 p -137.44 150.07 47.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 109.993 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 48.0 tttm -137.7 166.15 24.65 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 17.8 m -107.94 134.12 51.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.128 . . . . 0.0 110.399 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 99.2 m -66.34 114.51 17.34 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 108.294 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 166.71 28.56 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.483 1.78 . . . . 0.0 111.011 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -46.83 131.89 11.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.105 . . . . 0.0 109.325 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.43 -41.87 2.07 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.513 1.133 . . . . 0.0 111.013 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 4.6 mptt -104.8 134.19 48.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 0.733 . . . . 0.0 109.324 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 34.3 m-80 -138.97 17.42 2.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 0.0 109.267 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 52.3 mt -134.44 159.34 41.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 -179.942 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.483 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 72.0 m -115.24 120.03 38.33 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.48 1.112 . . . . 0.0 108.296 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.58 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -100.22 145.56 27.92 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.546 1.154 . . . . 0.0 111.002 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 22.0 pttt -140.85 126.87 19.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 109.329 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 2.6 tmm? -105.32 123.88 48.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.107 . . . . 0.0 111.015 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.464 ' HA ' HG23 ' A' ' 34' ' ' VAL . 18.9 p90 -137.44 161.38 36.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 110.975 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.455 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -89.62 132.04 35.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 111.003 -179.994 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 84.1 t -65.78 73.95 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.287 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.66 -42.52 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.37 78.22 35.55 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 109.297 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 55.21 3.89 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.46 1.768 . . . . 0.0 110.969 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 63.7 t60 -148.92 -47.5 0.15 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.545 1.153 . . . . 0.0 109.622 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 61.5 t -99.85 118.04 62.45 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 176.51 9.83 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.484 1.781 . . . . 0.0 110.957 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.464 HG23 ' HA ' ' A' ' 25' ' ' PHE . 21.4 t -121.7 -59.94 2.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 7.0 mttp -122.0 156.16 34.04 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.521 1.138 . . . . 0.0 109.288 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 75.8 mtm180 -150.92 128.23 11.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 0.0 110.306 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.484 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -160.57 -171.62 26.75 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.444 1.09 . . . . 0.0 110.998 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 62.0 m -100.12 165.31 11.57 Favored 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 108.285 -1.006 . . . . 0.0 108.285 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.3 tt -162.89 160.77 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 109.332 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 13.9 t0 -105.72 -48.04 3.74 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 109.277 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 9.1 p -119.26 127.77 75.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 3.7 t -68.52 119.96 72.07 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 108.276 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -179.7 5.25 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.435 1.755 . . . . 0.0 111.005 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 11.5 tttt -81.31 148.96 29.15 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.447 1.092 . . . . 0.0 109.315 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.6 m -97.62 154.45 17.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.1 . . . . 0.0 110.04 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 69.3 p -116.87 -179.24 3.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 110.043 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 67.3 mt -85.2 -20.48 30.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.3 tt -89.82 -65.14 1.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.311 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 11.5 m -108.09 133.88 51.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 109.304 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 38.4 mttp -112.67 127.96 56.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.247 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 14.5 m-85 -107.58 96.7 6.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 0.0 111.025 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 75.5 t -92.58 136.73 23.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 24.1 m -115.63 152.32 33.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 108.347 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.7 p -145.73 145.5 30.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.13 . . . . 0.0 108.321 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 39.2 p-10 -106.77 49.85 0.79 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -134.25 149.57 50.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.115 . . . . 0.0 110.354 -179.938 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 17.5 m-20 -66.09 141.36 58.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 0.0 109.278 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 61.8 mttp 40.13 56.22 2.58 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 109.325 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 24.7 p -100.57 -44.8 5.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 108.301 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.483 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 37.8 p-10 . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.485 1.116 . . . . 0.0 109.318 179.986 . . . . . . . . 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 . . . . . . . . . . . . . 3.6 mm? . . . . . 0 N--CA 1.452 -0.36 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.8 tptt -124.9 122.45 37.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 109.283 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -133.8 -176.74 4.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.14 . . . . 0.0 108.32 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 52.1 mmtt -106.61 165.08 11.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.327 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 25.8 mtmt -92.84 -165.14 1.28 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.304 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.472 ' H ' HD12 ' A' ' 6' ' ' LEU . 6.5 mp -54.09 -43.44 70.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.279 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.605 ' CG1' HD12 ' A' ' 9' ' ' LEU . 92.2 t -99.95 136.21 20.24 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 109.274 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' PRO . . . . . 0.416 ' HD2' HG13 ' A' ' 7' ' ' VAL . 18.4 Cg_endo -75.0 60.84 5.55 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.529 1.805 . . . . 0.0 110.99 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.605 HD12 ' CG1' ' A' ' 7' ' ' VAL . 7.7 mt -142.76 -46.83 0.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.249 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 70.5 m-85 -99.63 143.94 29.29 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 111.015 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.6 p -116.15 151.07 36.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 110.019 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 22.7 ttmt -130.64 148.1 52.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 34.6 m -104.52 123.18 47.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.1 . . . . 0.0 110.399 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 80.1 m -54.96 123.75 48.63 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 108.286 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -178.89 4.48 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.487 1.783 . . . . 0.0 111.0 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -62.43 131.82 50.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 110.3 -38.75 3.16 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.512 1.132 . . . . 0.0 111.023 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 2.7 mptt -96.84 133.96 40.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 0.75 . . . . 0.0 109.302 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 33.3 m-80 -137.78 12.25 2.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 50.1 mt -130.86 173.12 11.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 29.2 m -122.99 139.28 54.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 108.354 179.955 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.609 ' CE2' ' HA3' ' A' ' 37' ' ' GLY . 0.2 OUTLIER -120.67 146.46 46.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 110.978 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.2 pttt -137.74 126.12 23.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.14 . . . . 0.0 109.289 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 6.8 ttm -99.73 130.56 45.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.983 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.554 ' CZ ' ' HA ' ' A' ' 33' ' ' PRO . 9.6 m-85 -130.44 163.72 26.33 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.493 1.121 . . . . 0.0 111.023 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.554 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -105.31 131.7 52.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 110.965 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.64 HG22 ' O ' ' A' ' 48' ' ' LEU . 30.9 m -67.15 74.21 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.431 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -170.78 -41.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -125.1 74.72 67.21 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.327 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 64.67 6.08 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.499 1.789 . . . . 0.0 110.942 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 67.7 t60 -158.54 -44.75 0.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.62 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 60.5 t -99.84 132.31 23.13 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.283 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 33' ' ' PRO . . . . . 0.554 ' HA ' ' CZ ' ' A' ' 25' ' ' PHE . 18.2 Cg_endo -75.04 158.06 42.25 Favored 'Trans proline' 0 C--N 1.361 1.204 0 O-C-N 124.456 1.766 . . . . 0.0 111.003 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.554 HG21 ' SD ' ' A' ' 26' ' ' MET . 38.2 t -107.49 -62.09 2.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 109.27 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 2.7 mttm -127.5 160.31 31.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.45 ' CZ ' ' O ' ' A' ' 6' ' ' LEU . 0.0 OUTLIER -146.71 129.14 15.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 110.307 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.609 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -159.41 -177.76 32.79 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.532 1.145 . . . . 0.0 111.031 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 40.7 m -100.03 157.56 16.46 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.1 tt -151.13 166.93 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -110.04 -58.47 2.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.316 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.1 p -105.15 125.74 60.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 12.3 t -67.17 113.86 15.65 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 108.291 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 -179.07 4.64 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.472 1.775 . . . . 0.0 110.968 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 23.4 tttm -89.71 172.51 8.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.318 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 16.3 m -110.18 153.03 25.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 110.035 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 3.2 p -113.98 -179.65 3.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.107 . . . . 0.0 110.023 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.7 mt -85.29 -19.82 30.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.337 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 48' ' ' LEU . . . . . 0.64 ' O ' HG22 ' A' ' 27' ' ' VAL . 58.7 tp -89.75 -64.74 1.1 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 0.0 109.316 179.936 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 2.2 p -105.27 158.04 5.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.11 . . . . 0.0 109.254 -179.948 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.15 138.9 53.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.17 . . . . 0.0 109.287 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 10.4 m-85 -121.43 116.92 25.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 110.98 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 90.6 t -117.28 126.75 74.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.311 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 2.0 m -109.14 160.12 16.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 108.297 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -158.84 150.99 21.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 108.294 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.9 p-10 -105.01 49.79 0.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.548 1.155 . . . . 0.0 109.319 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -135.8 155.02 51.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.358 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 11.3 m-20 -73.65 145.5 45.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 109.303 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 44.32 44.94 7.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.304 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 3.7 p -93.63 -38.02 11.56 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 108.303 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 48.2 p-10 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.322 179.996 . . . . . . . . 0 0 . 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 . . . . . . . . . . . . . 4.2 mm? . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -131.57 135.89 47.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.268 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -138.12 176.35 8.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 0.0 108.247 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 54.7 mtmt -91.52 153.36 19.84 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.445 1.091 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 4.7 mtpt -91.4 -170.37 2.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.128 . . . . 0.0 109.296 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.3 mp -49.64 -42.91 46.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.536 1.147 . . . . 0.0 109.3 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 47.3 t -99.6 132.89 22.35 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.442 1.089 . . . . 0.0 109.291 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 57.41 4.55 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.549 1.815 . . . . 0.0 110.986 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.4 mt -143.53 -46.67 0.29 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 109.35 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.8 m-85 -100.9 136.59 40.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 0.0 110.977 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -116.33 150.34 37.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.101 . . . . 0.0 109.986 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 24.4 mttt -140.76 143.22 34.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.135 . . . . 0.0 109.299 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.1 m -92.4 131.55 37.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.522 1.139 . . . . 0.0 110.391 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 79.9 m -60.53 112.43 5.56 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 108.314 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 177.25 8.83 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.487 1.783 . . . . 0.0 111.008 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -50.05 132.75 23.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.281 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 113.07 -41.56 2.19 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.467 1.104 . . . . 0.0 110.981 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 5.0 mptt -110.12 137.16 48.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 0.778 . . . . 0.0 109.322 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 37.8 m-80 -140.63 14.75 2.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.316 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.1 mt -132.17 167.29 20.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.6 m -118.67 125.74 50.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.143 . . . . 0.0 108.298 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.625 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -106.25 146.0 30.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 110.964 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -138.51 131.82 30.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.27 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 20.0 ttt -107.76 127.39 53.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.56 1.163 . . . . 0.0 111.015 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.645 ' CZ ' ' HB3' ' A' ' 33' ' ' PRO . 11.5 m-85 -127.43 171.01 11.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.109 . . . . 0.0 110.994 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.714 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -115.37 134.83 54.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 111.038 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.714 HG13 ' O ' ' A' ' 27' ' ' VAL . 7.2 p -67.87 74.98 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.267 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.401 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -171.78 -40.81 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.557 1.161 . . . . 0.0 109.304 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -125.33 74.2 67.93 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 56.1 4.13 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.541 1.811 . . . . 0.0 111.022 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 67.0 t60 -149.99 -47.06 0.13 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.441 1.088 . . . . 0.0 109.599 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.403 ' HA ' ' HD3' ' A' ' 33' ' ' PRO . 40.2 t -101.15 133.39 20.99 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.465 1.103 . . . . 0.0 109.317 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 33' ' ' PRO . . . . . 0.645 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 18.2 Cg_endo -74.99 173.21 14.89 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.487 1.783 . . . . 0.0 110.989 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.714 HG21 ' SD ' ' A' ' 26' ' ' MET . 59.0 t -121.82 -55.69 3.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.524 ' O ' ' HG3' ' A' ' 36' ' ' ARG . 16.9 mttt -129.73 159.71 35.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.29 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.552 ' HG2' ' NH1' ' A' ' 36' ' ' ARG . 0.3 OUTLIER -151.88 130.74 12.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 110.288 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.578 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.87 -173.81 32.02 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.43 1.081 . . . . 0.0 111.002 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 40.3 m -99.9 160.1 14.57 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.311 -0.996 . . . . 0.0 108.311 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.8 tt -156.07 163.54 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 109.254 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 17.9 t0 -105.74 -50.52 3.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.545 1.153 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.6 m -112.24 136.32 48.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.554 1.159 . . . . 0.0 109.341 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 29.4 t -82.83 116.16 62.53 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 108.262 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 177.86 8.05 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.523 1.802 . . . . 0.0 110.969 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 27.0 tptt -88.58 154.52 20.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 9.5 m -91.84 165.26 13.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.113 . . . . 0.0 110.032 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 6.4 p -129.87 -178.61 4.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 110.013 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.9 mt -84.87 -18.11 35.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.321 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 51.5 tp -90.58 -65.92 0.97 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.26 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 3.7 m -104.72 154.83 6.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.3 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 4.8 tppt? -125.79 122.46 36.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 1.098 . . . . 0.0 109.311 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 11.3 m-85 -109.17 103.37 12.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 111.02 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 76.9 t -100.64 134.57 40.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.3 m -116.27 153.06 32.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 108.31 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -151.33 143.95 24.32 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.478 1.111 . . . . 0.0 108.3 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 6.0 p30 -104.8 47.43 0.87 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.274 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -130.95 149.83 52.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.358 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 18.8 m-20 -66.48 140.13 58.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 109.331 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 26.9 mtmm 43.01 55.06 4.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.288 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 18.4 p -100.05 -44.88 5.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 108.29 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.6 p-10 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.266 -179.965 . . . . . . . . 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 . . . . . . . . . . . . . 12.5 mt . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.8 ptpt -105.63 140.76 38.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 109.339 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.435 ' SG ' ' OD1' ' A' ' 60' ' ' ASN . 1.8 m -140.0 176.98 8.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 108.308 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 49.5 mttp -89.83 150.49 22.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 7.6 mtpt -94.28 -167.76 1.73 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.261 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.5 mt -49.62 -43.65 46.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.323 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 31.5 t -99.59 132.97 22.23 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 109.276 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.08 54.41 3.67 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.495 1.787 . . . . 0.0 110.992 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.7 mt -141.69 -45.9 0.36 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.266 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 47.6 m-85 -99.83 134.9 42.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.091 . . . . 0.0 111.007 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 p -121.47 149.81 42.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 110.027 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 29.5 mttp -139.1 162.33 35.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.264 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.4 m -111.2 121.68 45.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.476 1.11 . . . . 0.0 110.389 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 6.1 m -54.89 113.36 5.25 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 0.0 108.247 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 176.57 9.75 Favored 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.471 1.774 . . . . 0.0 110.974 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -44.22 131.73 6.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.242 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.94 -42.83 1.82 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.463 1.102 . . . . 0.0 111.011 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 16.3 mtmm -114.36 141.06 48.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 0.762 . . . . 0.0 109.329 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.6 m-80 -146.75 19.36 1.3 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 56.7 mt -132.63 160.91 35.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 109.263 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 85.8 m -117.16 125.89 51.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 108.341 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.578 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -106.28 146.72 30.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 110.992 -179.978 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 36.7 pttt -140.85 131.26 25.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.125 . . . . 0.0 109.299 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 2.8 tmm? -109.57 125.99 53.11 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 111.033 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.517 ' CZ ' ' HB2' ' A' ' 50' ' ' LYS . 25.1 p90 -136.1 158.12 45.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.484 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -89.76 133.92 34.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 110.98 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 99.1 t -65.7 72.44 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.471 1.107 . . . . 0.0 109.266 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.484 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -165.22 -42.45 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.12 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.19 77.63 33.35 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.349 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 57.47 4.6 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.529 1.805 . . . . 0.0 111.036 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 55.4 t60 -152.01 -49.48 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 109.566 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 46.9 t -99.81 123.16 48.53 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 0.0 109.326 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 177.82 8.08 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.545 1.813 . . . . 0.0 110.953 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.472 HG21 ' SD ' ' A' ' 26' ' ' MET . 26.3 t -123.43 -56.94 2.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.098 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.458 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 3.3 mttm -122.75 153.9 38.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 36' ' ' ARG . . . . . 0.458 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 16.3 mtt180 -148.27 123.56 10.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.35 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.525 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -155.25 -173.8 24.39 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.493 1.12 . . . . 0.0 111.004 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 31.8 m -99.79 165.61 11.5 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 2.9 tt -164.67 159.46 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.141 . . . . 0.0 109.32 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.5 p-10 -105.31 -52.5 2.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.2 p -110.67 124.91 67.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 7.1 t -67.45 117.02 43.05 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 108.277 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -179.58 5.14 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.454 1.765 . . . . 0.0 110.963 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 35.6 ttpt -84.25 156.07 22.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.249 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.2 m -99.03 160.54 14.19 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 110.02 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.8 p -121.72 -179.96 4.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.113 . . . . 0.0 109.987 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -84.99 -17.82 36.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 0.0 109.342 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 17.8 tp -90.25 -66.0 0.96 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 19.1 m -112.57 142.68 24.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 109.288 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 50' ' ' LYS . . . . . 0.517 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 59.4 mttm -115.38 131.46 56.92 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 86.1 m-85 -108.71 93.05 4.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 111.007 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 6.2 t -89.95 132.29 35.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.105 . . . . 0.0 109.327 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 8.0 m -111.28 152.76 26.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.56 1.163 . . . . 0.0 108.319 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.3 p -146.03 144.53 30.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 108.309 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 5.9 p30 -103.96 48.57 0.84 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.84 147.54 51.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 110.402 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 8.1 m-20 -65.25 140.94 58.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 3.2 mtpm? 41.01 56.12 3.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 27.7 p -100.27 -44.76 5.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 108.264 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.435 ' OD1' ' SG ' ' A' ' 3' ' ' CYS . 30.4 p-10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.1 . . . . 0.0 109.305 -179.99 . . . . . . . . 1 1 . 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 . . . . . . . . . . . . . 1.2 mt . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 52.2 pttt -122.22 123.66 42.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.341 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -126.22 179.59 5.19 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.472 1.107 . . . . 0.0 108.312 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 20.6 mtpp -91.66 150.61 21.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.371 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.8 mtpt -90.75 -169.83 2.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.275 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 4.8 mp -49.91 -37.52 31.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.409 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 23.7 t -100.37 129.59 27.67 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.321 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.409 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.6 Cg_endo -74.92 55.34 3.87 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.536 1.808 . . . . 0.0 111.018 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 11.6 mt -144.95 -45.58 0.23 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 109.267 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 39.5 m-85 -99.7 136.73 39.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 111.044 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 p -118.85 149.26 41.85 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.523 1.139 . . . . 0.0 110.023 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 6.8 tptm -140.48 149.9 43.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.329 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.2 m -97.18 123.67 41.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 110.386 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 6.6 m -55.29 119.09 21.18 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.562 1.164 . . . . 0.0 108.326 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 171.77 17.68 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.521 1.8 . . . . 0.0 111.004 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -44.95 131.49 7.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.89 -43.72 1.63 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.466 1.104 . . . . 0.0 110.984 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.4 mttt -111.87 126.38 55.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 0.782 . . . . 0.0 109.31 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 88.6 m-20 -132.84 16.56 4.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 77.8 mt -127.25 162.43 26.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.259 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 67.7 m -117.3 128.35 54.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 108.26 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.61 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -109.85 145.67 36.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.517 1.136 . . . . 0.0 110.966 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.8 ptmt -139.8 131.94 28.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.33 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 4.0 ttt -109.79 128.77 55.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 110.983 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.479 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 29.9 p90 -150.22 171.6 16.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.992 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.446 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.9 mpp? -89.41 133.19 34.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.502 1.126 . . . . 0.0 110.984 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.633 HG13 ' O ' ' A' ' 27' ' ' VAL . 12.1 p -66.85 72.02 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.559 1.162 . . . . 0.0 109.312 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -169.38 -42.14 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.327 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -127.12 99.05 28.95 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.141 . . . . 0.0 109.321 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -19.8 17.49 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.479 1.778 . . . . 0.0 111.029 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 31.5 t-80 -92.53 13.88 18.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 109.61 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 98.9 t -131.93 91.61 32.37 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.49 1.118 . . . . 0.0 109.299 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 169.94 21.52 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.469 1.773 . . . . 0.0 111.013 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 40.4 t -130.21 -58.52 1.02 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 109.269 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.2 mttm -126.91 160.77 30.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.287 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 3.3 mtt85 -154.28 128.38 8.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.105 . . . . 0.0 110.329 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.547 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.17 -174.33 31.93 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.507 1.13 . . . . 0.0 111.022 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 58.7 m -99.83 163.58 12.4 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.6 tt -161.91 164.47 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -105.94 -59.71 1.74 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 4.9 p -103.47 125.96 57.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 13.6 t -68.65 119.77 71.13 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 108.255 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -179.28 4.81 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.467 1.772 . . . . 0.0 110.993 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 21.9 tptt -89.68 158.18 17.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.127 . . . . 0.0 109.266 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.1 m -102.37 160.35 14.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.037 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 6.5 p -116.62 -176.16 2.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.122 . . . . 0.0 110.005 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -85.18 -14.8 45.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.299 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.8 tt -97.66 -69.97 0.74 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 109.354 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 11.5 m -94.65 164.29 2.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.298 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.479 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 1.0 OUTLIER -142.47 129.96 21.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 109.284 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.8 m-85 -111.48 98.44 7.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.11 . . . . 0.0 110.976 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 3.5 t -90.17 131.68 36.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.454 1.096 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.2 m -114.21 149.81 35.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 0.0 108.292 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -148.26 150.28 33.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 108.276 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 13.3 p-10 -107.62 51.19 0.75 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 2.0 p -134.71 155.09 51.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.462 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 14.2 m-20 -71.35 138.53 49.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 42.8 mtpt 46.08 52.75 9.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.296 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.436 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 0.8 OUTLIER -89.24 -46.57 8.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.536 1.148 . . . . 0.0 108.284 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.436 ' N ' ' SG ' ' A' ' 59' ' ' CYS . 35.9 p-10 . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.117 . . . . 0.0 109.323 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 54.7 mt . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 21.8 ptmt -133.85 149.29 51.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.3 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.415 ' HB3' ' OD1' ' A' ' 60' ' ' ASN . 1.8 m -139.89 -179.65 6.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 108.326 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 97.4 mttt -93.97 156.57 16.54 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.4 mtpm? -92.61 -168.46 1.97 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.143 . . . . 0.0 109.293 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 7.0 mp -49.86 -45.76 50.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.515 ' CG1' HD12 ' A' ' 9' ' ' LEU . 43.5 t -99.68 135.73 20.48 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.314 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.422 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.07 55.21 3.91 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.489 1.784 . . . . 0.0 110.939 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.515 HD12 ' CG1' ' A' ' 7' ' ' VAL . 7.7 mt -138.88 -46.56 0.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.277 179.95 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 61.7 m-85 -99.92 134.9 42.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.951 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -119.81 150.14 40.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.976 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 5.2 tptp -136.43 162.23 33.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 109.294 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.1 m -113.37 125.28 54.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 110.415 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.6 m -65.78 115.82 26.31 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.088 . . . . 0.0 108.304 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -178.92 4.49 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.506 1.792 . . . . 0.0 111.031 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -52.32 134.06 34.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 109.293 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.05 -41.43 2.23 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.481 1.113 . . . . 0.0 111.049 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 48.1 mttp -112.46 121.41 44.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 0.759 . . . . 0.0 109.28 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 85.4 m-20 -130.37 18.81 5.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.14 . . . . 0.0 109.324 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 82.3 mt -129.11 164.32 23.56 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 -179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 85.3 m -120.48 125.73 48.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 108.264 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.62 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -104.3 145.84 29.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 111.023 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 10.7 pttt -139.6 132.49 29.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.275 -179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.608 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 1.6 tmm? -111.21 124.85 53.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 111.036 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.546 ' CZ ' ' HB3' ' A' ' 33' ' ' PRO . 11.0 m-85 -124.0 148.11 47.25 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.497 1.123 . . . . 0.0 111.045 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.502 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -94.98 133.96 38.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 110.98 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.681 HG13 ' O ' ' A' ' 27' ' ' VAL . 9.3 p -66.19 73.43 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 109.279 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.44 -42.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 0.0 109.288 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -124.74 74.73 64.41 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 57.41 4.59 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.502 1.79 . . . . 0.0 110.992 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 15.1 t-80 -152.09 -47.67 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 109.607 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.404 ' HA ' ' HD3' ' A' ' 33' ' ' PRO . 38.9 t -101.24 134.96 20.01 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.113 . . . . 0.0 109.291 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . 0.546 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 18.5 Cg_endo -74.98 157.36 42.92 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.503 1.791 . . . . 0.0 111.017 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.502 HG21 ' SD ' ' A' ' 26' ' ' MET . 72.8 t -106.16 -56.25 5.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.294 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.428 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 10.9 mttm -127.97 157.6 40.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.138 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.428 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 6.9 mtm180 -153.88 130.35 10.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 110.292 179.942 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.571 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.07 -173.57 30.91 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.488 1.117 . . . . 0.0 111.036 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 67.8 m -99.84 162.67 12.85 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.7 tt -162.74 164.74 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 4.8 p-10 -108.57 -55.81 2.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.117 . . . . 0.0 109.341 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 40.3 t -106.13 125.84 61.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.271 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 8.4 t -69.27 120.97 80.29 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 108.334 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -179.89 5.43 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.498 1.788 . . . . 0.0 110.991 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 26.0 tptt -87.98 149.94 23.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 7.6 m -91.76 157.66 16.79 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 110.038 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 59.7 p -119.4 -179.02 3.73 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.986 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.0 mt -84.92 -19.64 31.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 109.336 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.9 tt -90.69 -65.13 1.04 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 16.7 m -102.87 146.24 11.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.089 . . . . 0.0 109.291 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 52.6 mtpt -119.54 116.53 26.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 109.309 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.608 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 10.6 m-85 -100.86 107.75 19.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.552 1.158 . . . . 0.0 110.996 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 91.3 t -105.28 134.86 45.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 0.0 109.36 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 17.0 m -113.91 149.35 35.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 108.297 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -144.18 146.0 32.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 108.31 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 5.4 p30 -104.99 49.96 0.8 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 109.261 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -135.0 146.96 49.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 0.0 110.424 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 19.2 m-20 -63.8 140.64 58.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.107 . . . . 0.0 109.285 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 52.7 mtmt 40.95 57.14 2.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 109.316 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 20.3 p -100.05 -43.56 6.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 108.296 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.415 ' OD1' ' HB3' ' A' ' 3' ' ' CYS . 52.7 p-10 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.266 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . 0.559 ' O ' HG23 ' A' ' 13' ' ' THR . 17.2 mt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 55.6 pttt -132.62 129.5 38.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.8 m -133.57 173.77 11.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 108.291 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 33.1 mtmm -90.6 153.46 20.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 0.0 109.277 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 27.8 mtmt -89.82 -162.23 0.86 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.277 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.615 HD13 ' HA ' ' A' ' 35' ' ' LYS . 2.6 mm? -52.05 -44.68 64.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.414 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 51.0 t -100.01 135.3 20.44 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.285 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.414 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.06 56.96 4.45 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.545 1.813 . . . . 0.0 110.963 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.9 mt -141.99 -46.45 0.35 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 47.4 m-85 -99.46 135.64 40.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.561 1.163 . . . . 0.0 111.034 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 p -123.25 150.01 44.02 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.526 1.141 . . . . 0.0 110.032 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.3 tptt -139.29 155.25 47.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.559 HG23 ' O ' ' A' ' 1' ' ' LEU . 98.2 m -96.88 126.04 41.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 110.424 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.7 m -63.44 129.36 93.55 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.156 . . . . 0.0 108.288 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 168.68 24.28 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.553 1.817 . . . . 0.0 111.003 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -44.91 130.87 7.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.67 -43.15 1.73 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.513 1.133 . . . . 0.0 111.04 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 85.5 mttt -108.38 133.63 52.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 0.78 . . . . 0.0 109.275 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 2.9 m120 -144.0 20.37 1.78 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.13 . . . . 0.0 109.261 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 63.6 mt -131.29 159.94 36.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 3.7 m -113.96 118.54 34.43 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 108.251 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.594 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -98.91 143.57 29.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 110.964 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 22.0 ttmt -132.8 136.29 46.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 3.9 ttt -114.5 123.96 50.69 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.56 1.162 . . . . 0.0 110.983 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.559 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 17.3 p90 -138.91 160.25 40.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 110.982 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.443 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.17 131.84 35.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 110.986 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.632 HG23 ' O ' ' A' ' 27' ' ' VAL . 29.5 m -66.13 74.42 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 109.283 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.58 -42.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.456 1.098 . . . . 0.0 109.326 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.7 77.79 38.35 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.279 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 57.9 4.73 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.516 1.798 . . . . 0.0 111.001 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 70.8 t60 -151.31 -46.18 0.11 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.616 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 46.3 t -100.14 123.18 47.81 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 109.29 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 179.14 6.39 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.565 1.824 . . . . 0.0 110.99 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.419 HG23 ' HA ' ' A' ' 25' ' ' PHE . 38.8 t -127.77 -55.58 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.325 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.615 ' HA ' HD13 ' A' ' 6' ' ' LEU . 16.0 mttt -129.68 162.28 28.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.305 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.437 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 5.1 mtm180 -155.89 124.27 5.86 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 110.29 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.518 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -154.03 -168.15 17.18 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.554 1.158 . . . . 0.0 110.975 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 54.8 m -103.86 162.67 12.92 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.329 -0.989 . . . . 0.0 108.329 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.1 tt -162.29 164.4 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 10.1 p-10 -109.49 -53.71 2.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.265 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 38.8 t -108.45 125.3 65.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.284 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 8.8 t -70.29 119.26 70.99 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 108.317 179.931 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 178.59 7.05 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.479 1.779 . . . . 0.0 111.018 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 1.9 tttp -89.07 157.5 18.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 0.0 109.303 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.1 m -95.46 164.19 12.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.011 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.2 p -125.09 -177.48 3.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.976 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . 0.443 ' O ' HG21 ' A' ' 27' ' ' VAL . 7.9 mp -85.04 -16.36 40.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.103 . . . . 0.0 109.344 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . 0.627 ' O ' HG22 ' A' ' 27' ' ' VAL . 43.2 tp -94.31 -67.28 0.86 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 109.334 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 7.9 m -104.04 159.72 4.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.285 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.559 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 62.5 mttt -134.25 133.34 40.71 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.549 1.156 . . . . 0.0 109.319 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 11.1 m-85 -115.53 118.06 32.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.982 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 12.2 t -113.58 128.47 70.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 109.295 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.1 m -112.05 141.26 45.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 108.287 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -136.05 143.99 44.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 108.281 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 6.8 p30 -98.55 46.22 1.0 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 109.295 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -130.95 148.47 52.71 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 110.415 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 45.2 m-20 -67.34 139.93 57.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 0.0 109.281 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 64.7 mttm 43.61 54.07 5.61 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.562 1.164 . . . . 0.0 109.32 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 18.9 p -100.52 -41.54 6.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 108.305 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 40.6 p-10 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 179.97 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . 0.465 HD13 ' HA ' ' A' ' 1' ' ' LEU . 3.1 mm? . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 21.6 ptmt -124.63 140.5 52.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.286 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.0 m -137.16 168.76 18.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 108.247 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 16.5 mmtp -91.49 157.27 17.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 109.307 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 29.2 mtmt -89.67 -166.64 1.64 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.5 mp -51.16 -40.9 59.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.48 1.113 . . . . 0.0 109.28 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.431 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 62.6 t -99.99 132.77 22.28 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 109.278 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.431 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.3 Cg_endo -75.01 60.0 5.34 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.512 1.796 . . . . 0.0 110.99 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.9 mt -144.42 -46.56 0.25 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 109.314 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 36.6 m-85 -99.52 135.68 40.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 111.066 179.955 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.4 p -125.97 147.85 49.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 110.019 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 37.0 mtpt -140.5 145.91 37.48 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 109.32 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.1 m -88.3 124.91 34.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.425 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 5.0 m -59.07 132.31 87.26 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 108.312 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 175.16 11.61 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.511 1.795 . . . . 0.0 111.0 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -52.08 131.54 32.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.326 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 113.78 -41.68 2.14 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.494 1.121 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 80.9 mttt -109.03 134.2 51.98 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 0.763 . . . . 0.0 109.32 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 88.7 m-20 -145.5 25.6 1.34 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 30.7 mt -134.2 159.99 39.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.577 1.173 . . . . 0.0 109.31 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 6.2 m -114.56 119.56 37.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.557 1.161 . . . . 0.0 108.32 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.606 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -102.38 148.03 25.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 111.01 179.958 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 10.6 ptpt -139.05 134.39 32.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.29 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 3.4 ttp -111.63 125.5 54.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 111.009 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.67 ' CZ ' ' HB2' ' A' ' 50' ' ' LYS . 7.7 p90 -134.75 156.03 49.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 111.001 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.485 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.1 mpp? -89.76 135.48 33.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.124 . . . . 0.0 111.008 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.696 HG13 ' O ' ' A' ' 27' ' ' VAL . 8.2 p -65.66 72.24 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.485 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -164.61 -42.31 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 109.291 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.98 77.18 40.68 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.299 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 54.69 3.73 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.486 1.782 . . . . 0.0 111.012 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 53.2 t60 -148.65 -50.29 0.16 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.582 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 46.4 t -100.03 127.17 34.21 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 178.6 7.05 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.509 1.794 . . . . 0.0 111.02 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.481 HG21 ' SD ' ' A' ' 26' ' ' MET . 23.4 t -124.98 -55.08 2.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.292 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.7 mttm -125.51 158.74 33.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.153 . . . . 0.0 109.306 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 12.3 mtm180 -151.03 124.0 8.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.096 . . . . 0.0 110.308 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.573 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -152.39 -170.16 18.58 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.517 1.135 . . . . 0.0 110.999 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 34.7 m -104.05 163.59 12.28 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.334 -0.987 . . . . 0.0 108.334 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.3 tt -162.51 163.28 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.132 . . . . 0.0 109.301 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.2 p-10 -111.25 -48.39 3.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.446 1.091 . . . . 0.0 109.291 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.2 p -109.96 124.74 66.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 109.322 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 26.1 t -72.81 116.06 46.27 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.451 1.095 . . . . 0.0 108.309 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -179.42 4.97 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.493 1.786 . . . . 0.0 110.983 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.2 tttm -88.85 169.97 11.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.308 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.0 m -109.99 161.63 15.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.013 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 75.5 p -123.63 -177.0 3.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.99 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 65.0 mt -85.09 -18.16 35.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.286 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 22.9 tp -90.89 -67.71 0.83 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.285 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 27.6 m -106.84 159.4 6.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.306 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.67 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 0.2 OUTLIER -136.79 131.34 33.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.127 . . . . 0.0 109.343 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.7 m-85 -111.58 107.46 16.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.552 1.157 . . . . 0.0 111.013 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.2 t -97.54 130.06 46.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.27 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 2.8 m -112.68 147.39 36.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 108.315 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.3 p -140.87 145.6 36.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 108.299 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.3 p-10 -103.92 49.27 0.82 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.318 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -137.23 147.19 45.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.15 . . . . 0.0 110.401 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 58' ' ' LYS . 33.2 m-20 -65.63 143.63 57.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 57' ' ' ASP . 57.7 pttt 39.63 54.78 2.45 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.467 1.105 . . . . 0.0 109.279 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 31.3 p -99.54 -42.75 6.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 108.301 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 39.0 p-10 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.294 -179.981 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . 0.463 ' O ' HG23 ' A' ' 13' ' ' THR . 42.3 mt . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 47.1 mtpt -124.76 128.28 48.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.312 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.6 m -137.28 164.48 28.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 108.333 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 32.0 mmtt -91.04 157.78 17.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 109.323 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 25.8 mtpt -89.77 -167.57 1.89 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.328 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.6 mp -52.01 -38.88 58.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.312 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.401 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 42.2 t -99.86 131.76 24.0 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 109.229 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.401 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.3 Cg_endo -75.04 56.76 4.38 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.495 1.787 . . . . 0.0 110.978 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.9 mt -141.73 -46.2 0.36 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 19.1 m-85 -99.66 144.3 28.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 111.023 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 p -138.22 150.25 46.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 110.027 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.1 tptm -142.27 165.11 28.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.252 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.463 HG23 ' O ' ' A' ' 1' ' ' LEU . 55.8 m -97.85 124.35 42.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 110.39 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 14.3 m -57.13 132.89 80.6 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 108.308 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 160.79 39.8 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.459 1.768 . . . . 0.0 110.977 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -41.12 130.69 2.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.09 -43.81 1.59 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.438 1.086 . . . . 0.0 111.028 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.51 132.43 48.56 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 0.749 . . . . 0.0 109.299 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 2.7 m-20 -141.04 20.46 2.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 109.291 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 39.9 mt -135.51 157.6 46.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.339 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.409 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 3.5 m -113.58 112.95 24.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.491 1.119 . . . . 0.0 108.309 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.511 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.6 OUTLIER -95.55 148.77 22.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.557 1.16 . . . . 0.0 111.038 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.2 ptpt -139.2 131.53 28.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.273 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 3.8 ttt -106.03 122.28 45.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 110.979 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.497 ' CE1' ' HB2' ' A' ' 50' ' ' LYS . 5.8 p90 -134.58 159.21 41.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 110.994 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.481 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -89.61 134.14 34.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 111.016 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.495 ' O ' HG12 ' A' ' 27' ' ' VAL . 78.4 t -65.62 72.52 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.334 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.481 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -165.14 -42.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.338 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.77 77.55 38.88 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.94 55.74 4.0 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.512 1.796 . . . . 0.0 111.011 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 13.4 t-80 -149.98 -49.06 0.13 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.646 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 54.6 t -99.99 120.55 56.65 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.142 . . . . 0.0 109.292 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 175.74 10.82 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.479 1.778 . . . . 0.0 111.01 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.41 HG23 ' HA ' ' A' ' 25' ' ' PHE . 21.5 t -120.85 -59.97 2.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.112 . . . . 0.0 109.316 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.7 mttm -119.88 156.54 30.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.278 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.524 HH11 ' CG ' ' A' ' 36' ' ' ARG . 0.0 OUTLIER -147.08 122.34 10.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.115 . . . . 0.0 110.338 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.479 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -151.73 -173.59 21.63 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.489 1.118 . . . . 0.0 111.026 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 62.7 m -100.87 165.73 11.2 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 108.265 -1.013 . . . . 0.0 108.265 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 2.1 tt -164.2 164.9 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.336 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -108.97 -58.79 1.97 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 0.0 109.325 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.2 p -105.46 124.61 60.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 109.287 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 11.3 t -63.39 117.77 37.33 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 108.281 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 168.61 24.46 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.498 1.789 . . . . 0.0 111.023 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 28.8 ttpt -76.38 164.59 25.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 109.303 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.5 m -109.97 159.75 17.0 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 110.008 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 3.6 p -118.0 -178.03 3.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 110.025 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.4 mt -85.07 -16.6 40.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 58.5 tp -95.36 -67.15 0.87 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 5.5 p -101.14 154.43 4.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.451 1.094 . . . . 0.0 109.287 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.497 ' HB2' ' CE1' ' A' ' 25' ' ' PHE . 5.9 mtpm? -134.46 131.17 37.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 95.2 m-85 -112.06 106.15 14.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 110.983 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 94.3 t -96.31 128.66 47.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.2 m -110.52 143.61 40.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 108.282 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.3 p -139.93 144.6 37.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 108.274 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.1 p-10 -102.34 48.34 0.87 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.526 1.141 . . . . 0.0 109.309 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.27 152.64 51.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.362 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.407 ' O ' ' C ' ' A' ' 58' ' ' LYS . 22.6 m-20 -69.15 143.63 54.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 57' ' ' ASP . 0.0 OUTLIER 39.85 51.95 2.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 19.2 p -100.37 -41.71 6.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 108.304 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.409 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 29.9 p-10 . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.108 . . . . 0.0 109.31 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . 0.573 ' O ' HG23 ' A' ' 13' ' ' THR . 15.0 mt . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.2 ptpp? -130.86 146.55 52.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 0.0 109.328 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -140.07 178.75 7.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.13 . . . . 0.0 108.277 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 94.4 mttt -93.34 154.78 17.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.101 . . . . 0.0 109.238 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 17.9 mtmt -94.67 -171.52 2.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.335 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 7.0 mp -49.86 -41.56 45.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 41.4 t -99.8 132.8 22.37 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 56.31 4.25 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.48 1.779 . . . . 0.0 110.993 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.8 mt -143.5 -46.12 0.28 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.098 . . . . 0.0 109.327 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 58.7 m-85 -101.16 135.25 42.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 111.0 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.5 p -115.44 148.1 39.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 110.013 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -131.97 143.36 50.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.328 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.573 HG23 ' O ' ' A' ' 1' ' ' LEU . 98.2 m -95.55 126.28 40.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 110.43 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 64.2 m -60.12 113.76 8.16 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 108.271 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -179.89 5.44 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.528 1.804 . . . . 0.0 110.994 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -54.2 136.18 43.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.275 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 108.52 -38.71 3.2 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.49 1.119 . . . . 0.0 111.007 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 46.9 mttm -111.88 127.5 55.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 0.774 . . . . 0.0 109.247 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 26.9 m-80 -133.0 17.73 4.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.102 . . . . 0.0 109.308 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 62.8 mt -132.21 166.17 22.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.13 . . . . 0.0 109.26 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.1 m -121.56 128.92 52.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 108.262 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.62 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -107.47 143.46 35.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.988 179.964 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 18.5 ttpp -135.89 127.45 28.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 3.6 ttt -105.58 127.18 52.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 111.0 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.608 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 19.9 p90 -143.39 170.49 15.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 110.966 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.428 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.2 OUTLIER -92.97 136.92 32.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.522 1.139 . . . . 0.0 110.989 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.459 ' O ' HG12 ' A' ' 27' ' ' VAL . 72.4 t -66.81 73.09 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.428 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.84 -42.11 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -133.15 100.06 14.44 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.294 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -20.01 17.29 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.541 1.811 . . . . 0.0 110.99 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 78.2 t60 -91.83 20.43 5.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.586 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 73.0 t -134.12 94.63 17.84 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.304 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 147.78 34.55 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.517 1.798 . . . . 0.0 111.024 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 38.8 t -112.2 -55.45 4.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.13 . . . . 0.0 109.326 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.439 ' O ' ' HG3' ' A' ' 36' ' ' ARG . 3.1 mttm -129.35 155.4 45.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 0.0 109.328 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.439 ' HG3' ' O ' ' A' ' 35' ' ' LYS . 0.0 OUTLIER -147.86 124.07 10.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.274 -179.966 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.567 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -155.26 -173.72 24.32 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.481 1.113 . . . . 0.0 110.997 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 55.1 m -101.18 164.06 11.97 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.289 -1.004 . . . . 0.0 108.289 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.7 tt -162.46 162.14 1.08 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.311 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 14.7 t0 -107.62 -51.64 2.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 1.089 . . . . 0.0 109.331 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.0 m -109.55 127.62 66.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.297 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 7.4 t -70.55 118.21 62.49 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 108.309 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 179.32 6.21 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.536 1.809 . . . . 0.0 111.008 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.5 ttpm? -85.95 165.23 16.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.34 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.5 m -110.44 161.09 16.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.978 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 96.4 p -120.26 -176.71 3.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 110.038 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.6 mt -85.36 -22.44 28.44 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.147 . . . . 0.0 109.299 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.7 tt -89.86 -64.99 1.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 99.6 t -101.2 158.13 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.318 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.608 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 3.2 tptm -136.99 134.84 37.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 86.1 m-85 -118.46 108.39 14.96 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.145 . . . . 0.0 110.98 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 10.6 t -102.04 135.49 38.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.097 . . . . 0.0 109.335 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 19.3 m -112.07 152.13 28.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 108.31 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -150.5 145.7 26.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 108.298 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 36.1 p-10 -105.26 49.91 0.8 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.84 148.72 51.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.551 1.157 . . . . 0.0 110.392 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 16.4 m-20 -65.31 141.1 58.71 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 98.3 mttt 42.01 55.3 3.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 15.8 p -100.67 -42.74 6.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 108.285 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.9 p-10 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 179.99 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . 0.409 ' O ' HG23 ' A' ' 13' ' ' THR . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.271 -0.641 . . . . 0.0 109.271 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 23.8 ttpp -120.23 129.3 54.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.313 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.9 m -134.29 177.82 7.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 108.321 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 51.7 mmtt -93.88 154.87 17.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.8 mtmp? -89.88 -164.05 1.1 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.123 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.1 mt -54.66 -41.12 69.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 60.1 t -100.1 132.91 21.99 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 0.0 109.293 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.402 ' HB3' HH22 ' A' ' 36' ' ' ARG . 18.3 Cg_endo -74.99 59.07 5.09 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.51 1.795 . . . . 0.0 111.001 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.5 mt -145.26 -46.61 0.22 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.096 . . . . 0.0 109.262 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 33.3 m-85 -99.94 137.15 38.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 0.0 111.014 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 p -120.58 150.35 41.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.956 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 16.5 mmtm -141.98 154.96 45.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.306 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.409 HG23 ' O ' ' A' ' 1' ' ' LEU . 21.8 m -100.86 126.26 47.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.36 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 13.7 m -59.72 121.36 57.12 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 0.0 108.337 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 175.73 10.86 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.519 1.799 . . . . 0.0 111.013 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -48.94 131.16 18.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 109.333 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.64 -43.71 1.64 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.536 1.147 . . . . 0.0 111.027 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 1.8 mptp? -106.57 124.18 49.22 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.495 0.762 . . . . 0.0 109.267 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 15.7 m120 -131.34 12.34 5.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 56.9 mt -128.71 163.25 25.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 83.7 m -118.18 133.79 55.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.592 1.183 . . . . 0.0 108.302 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.63 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -111.6 144.86 40.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.993 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.1 125.86 20.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.507 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 4.1 ttp -105.87 132.76 51.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.115 . . . . 0.0 111.023 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.514 ' CE2' ' O ' ' A' ' 26' ' ' MET . 0.0 OUTLIER -142.49 159.36 42.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 0.0 111.0 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.514 ' O ' ' CE2' ' A' ' 25' ' ' PHE . 0.2 OUTLIER -90.17 131.31 36.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.417 ' O ' HG12 ' A' ' 27' ' ' VAL . 81.0 t -65.57 74.15 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.468 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.25 -42.32 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.123 . . . . 0.0 109.317 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -122.14 77.17 42.16 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 109.367 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 56.35 4.19 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.5 1.789 . . . . 0.0 111.028 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 67.9 t60 -149.2 -46.98 0.14 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.455 1.097 . . . . 0.0 109.594 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 48.5 t -99.98 126.02 38.11 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 175.06 11.74 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.531 1.806 . . . . 0.0 111.044 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.433 HG21 ' SD ' ' A' ' 26' ' ' MET . 28.9 t -124.16 -59.15 2.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.261 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 10.6 mttt -125.28 156.51 38.48 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.402 HH22 ' HB3' ' A' ' 8' ' ' PRO . 0.0 OUTLIER -151.41 127.24 10.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.275 -179.958 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.542 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -157.71 -169.18 21.11 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.423 1.077 . . . . 0.0 110.998 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 65.1 m -103.65 166.07 10.65 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.0 tt -163.81 165.52 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.568 1.167 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 4.2 p-10 -109.2 -54.97 2.47 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 109.261 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.4 p -108.03 127.25 64.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.314 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 13.1 t -70.75 115.08 32.09 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 108.285 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -178.52 4.21 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.478 1.778 . . . . 0.0 110.989 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 18.7 ttpp -88.32 168.47 12.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.3 m -106.96 165.36 11.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 110.039 179.949 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.8 p -121.93 -179.19 4.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.969 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.8 mt -85.1 -20.08 30.89 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.339 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 36.2 tp -90.05 -64.59 1.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.304 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 19.8 m -108.32 167.84 3.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 70.8 tttt -141.35 134.56 29.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.507 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 73.1 m-85 -115.67 94.31 4.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.125 . . . . 0.0 111.019 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 59.6 t -89.61 135.57 25.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.298 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 8.7 m -110.64 155.43 22.4 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.109 . . . . 0.0 108.312 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -152.44 142.99 22.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 108.301 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.1 p-10 -102.76 48.12 0.87 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.2 p -130.08 148.06 51.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 23.0 m-20 -64.48 142.0 58.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.563 1.165 . . . . 0.0 109.351 179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 22.4 pttp 40.46 57.2 2.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.308 -179.94 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.412 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 8.3 p -97.64 -46.81 5.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 108.3 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.412 ' N ' ' SG ' ' A' ' 59' ' ' CYS . 29.1 p-10 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 49.9 mt . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 64.4 pttt -139.37 148.68 43.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.275 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.7 m -139.91 170.67 15.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 108.301 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 2.6 mmmm -94.49 157.89 15.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.5 mtmt -89.54 -163.76 1.05 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 6.5 mp -58.55 -36.14 73.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.328 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.407 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 44.7 t -99.98 130.2 26.79 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.434 1.084 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.407 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -74.96 58.1 4.75 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.475 1.776 . . . . 0.0 110.978 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 10.3 mt -145.71 -45.47 0.21 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 26.9 m-85 -99.23 136.48 39.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.104 . . . . 0.0 111.009 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -118.66 150.47 39.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.137 . . . . 0.0 109.964 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.1 tmtp? -136.69 128.85 29.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.304 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 95.9 m -81.37 129.53 34.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.39 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.8 m -71.08 114.07 24.34 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 108.273 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 178.91 6.64 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.564 1.823 . . . . 0.0 111.037 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -47.77 130.92 14.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.34 -43.11 1.75 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.455 1.097 . . . . 0.0 111.024 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 45.6 mttm -115.71 134.24 55.23 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 0.768 . . . . 0.0 109.321 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 87.6 m-20 -142.69 16.46 1.98 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 67.1 mt -125.58 163.11 23.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.244 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.402 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 58.4 m -116.31 117.25 29.47 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.466 1.104 . . . . 0.0 108.342 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.638 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -97.92 140.77 31.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 110.976 -179.95 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.5 ttmt -135.54 132.66 37.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.287 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 1.7 tmt? -114.07 128.07 56.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 111.024 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.558 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 19.9 p90 -144.6 158.2 43.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 110.956 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.448 ' SD ' HG21 ' A' ' 34' ' ' VAL . 2.0 mpp? -89.68 129.41 36.11 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 110.983 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 84.4 t -65.91 74.7 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.435 1.084 . . . . 0.0 109.274 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.72 -42.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.344 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.17 78.16 33.62 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 58.57 4.95 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.458 1.767 . . . . 0.0 111.008 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 17.1 t-80 -152.19 -46.19 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 0.0 109.58 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 52.7 t -99.9 121.03 55.54 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 174.61 12.5 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.452 1.764 . . . . 0.0 110.933 -179.932 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.451 HG23 ' HA ' ' A' ' 25' ' ' PHE . 42.3 t -121.55 -54.64 3.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.562 1.164 . . . . 0.0 109.303 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.428 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 10.5 mttp -132.48 160.45 36.43 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 0.0 109.314 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.428 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 16.8 mtm180 -158.24 123.04 4.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 110.324 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.534 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -159.35 -168.37 21.28 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.462 1.101 . . . . 0.0 111.002 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 66.7 m -101.12 160.69 14.18 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.299 -1.0 . . . . 0.0 108.299 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.9 tt -157.79 162.96 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 9.5 p-10 -105.66 -48.63 3.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 109.342 179.942 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 7.3 p -114.75 134.48 57.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 6.6 t -77.8 121.41 84.13 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 108.305 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -179.66 5.19 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.439 1.757 . . . . 0.0 111.032 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 21.0 tptt -90.07 158.61 17.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.313 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.5 m -101.1 163.96 12.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.987 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.4 p -129.01 -176.24 3.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.976 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.4 mt -85.16 -15.91 42.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.262 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 38.0 tp -94.23 -68.66 0.79 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 0.0 109.269 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 12.1 t -101.16 152.33 5.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.558 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 7.7 mtpp -127.81 132.29 49.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.16 . . . . 0.0 109.303 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 54.1 m-85 -113.97 120.41 40.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 111.004 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 15.3 t -116.49 130.01 72.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 13.6 m -113.51 139.98 48.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 108.3 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -135.88 142.52 44.74 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 108.275 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.7 p-10 -99.8 46.72 0.96 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.34 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -130.6 149.02 52.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.387 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 42.8 m-20 -67.78 138.98 56.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 1.6 mtpm? 41.3 57.27 2.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.343 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.402 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 31.6 p -100.31 -42.95 6.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 108.292 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 41.4 p-10 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.968 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . 0.736 ' O ' HG23 ' A' ' 13' ' ' THR . 40.0 mt . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 63.6 tttt -130.8 140.25 50.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.46 1.1 . . . . 0.0 109.276 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.0 m -138.71 166.12 25.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.148 . . . . 0.0 108.285 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 10.2 mmmt -91.23 157.44 17.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.135 . . . . 0.0 109.263 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 21.8 mtpt -90.05 -164.63 1.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 2.0 mp -54.59 -40.87 69.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 109.268 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.419 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 40.3 t -99.63 133.82 21.55 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.419 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.4 Cg_endo -74.98 55.37 3.92 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.485 1.782 . . . . 0.0 110.993 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.0 mt -141.24 -46.17 0.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.305 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.6 m-85 -99.63 135.05 41.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 111.002 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.3 p -130.2 150.3 51.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.447 1.092 . . . . 0.0 110.004 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.1 tmtt? -143.31 149.45 37.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 109.333 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.736 HG23 ' O ' ' A' ' 1' ' ' LEU . 38.2 m -89.0 131.92 34.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 110.396 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 8.3 m -63.43 132.74 95.25 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 108.333 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -178.61 4.29 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.485 1.781 . . . . 0.0 111.018 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -58.93 131.09 49.97 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.297 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.19 -41.05 2.33 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.513 1.133 . . . . 0.0 111.002 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 77.9 mttt -108.87 129.84 55.41 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.489 0.758 . . . . 0.0 109.304 179.942 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 98.4 m-20 -142.17 25.74 1.89 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.299 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 61.4 mt -132.02 159.92 37.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.941 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 5.3 m -114.73 113.76 24.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 108.287 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.592 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -95.66 147.14 23.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.123 . . . . 0.0 111.023 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.2 tmmt? -139.94 133.8 30.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.459 ' HG2' ' CG2' ' A' ' 49' ' ' VAL . 1.7 tmt? -112.32 126.41 55.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.128 . . . . 0.0 110.989 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.443 ' HA ' HG23 ' A' ' 34' ' ' VAL . 28.1 p90 -142.67 172.36 12.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 110.979 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.443 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.7 mpp? -96.42 132.48 41.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.557 1.161 . . . . 0.0 110.996 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.647 HG11 ' O ' ' A' ' 47' ' ' LEU . 13.1 p -66.52 72.57 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 0.0 109.251 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -166.96 -42.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.271 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.77 77.35 38.71 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.428 1.08 . . . . 0.0 109.307 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 57.78 4.69 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.551 1.816 . . . . 0.0 110.976 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 68.7 t60 -150.33 -46.1 0.13 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.586 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 63.1 t -99.75 116.71 64.57 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.283 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . 0.461 ' HG3' ' NH2' ' A' ' 36' ' ' ARG . 18.3 Cg_endo -74.97 175.3 11.42 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.53 1.805 . . . . 0.0 111.003 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.443 HG23 ' HA ' ' A' ' 25' ' ' PHE . 23.1 t -122.83 -53.58 2.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 109.271 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.404 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 22.0 mttt -128.66 157.46 41.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.546 1.154 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.461 ' NH2' ' HG3' ' A' ' 33' ' ' PRO . 43.7 mtt180 -150.78 124.13 8.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.322 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.56 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -154.97 -171.65 21.89 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.482 1.114 . . . . 0.0 110.984 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 34.6 m -101.44 162.07 13.17 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.0 tt -162.98 163.16 0.88 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.454 1.096 . . . . 0.0 109.266 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 5.7 p-10 -109.04 -55.34 2.42 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.462 1.101 . . . . 0.0 109.273 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.5 p -105.42 124.62 60.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 8.3 t -72.15 119.0 72.16 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.107 . . . . 0.0 108.281 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 177.17 8.95 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.531 1.806 . . . . 0.0 111.032 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 56.8 tttt -81.58 166.5 20.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.9 m -110.12 155.49 21.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.007 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 52.4 p -114.93 -177.33 3.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 109.997 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . 0.647 ' O ' HG11 ' A' ' 27' ' ' VAL . 64.0 mt -85.03 -20.7 30.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.276 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . 0.493 ' O ' HG12 ' A' ' 27' ' ' VAL . 58.6 tp -91.7 -66.24 0.94 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.115 . . . . 0.0 109.296 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.459 ' CG2' ' HG2' ' A' ' 24' ' ' MET . 3.4 p -100.7 155.29 4.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 46.0 mtpt -133.01 133.11 42.68 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 85.7 m-85 -114.91 109.42 18.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 111.008 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 12.7 t -105.73 131.46 55.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.145 . . . . 0.0 109.314 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 8.9 m -113.87 147.29 38.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 108.31 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.5 p -139.31 143.49 37.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.137 . . . . 0.0 108.335 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.0 p-10 -102.02 46.27 0.94 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.301 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.18 149.79 52.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 110.393 -179.952 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.408 ' O ' ' C ' ' A' ' 58' ' ' LYS . 21.3 m-20 -67.33 142.68 56.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 57' ' ' ASP . 6.3 ptmm? 39.41 54.21 2.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.338 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 30.6 p -100.36 -41.78 6.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 108.336 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 44.0 p-10 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 109.337 179.962 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . 0.619 ' O ' HG23 ' A' ' 13' ' ' THR . 37.3 mt . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -112.66 135.03 53.86 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -137.89 176.06 9.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.138 . . . . 0.0 108.311 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 21.2 mtpp -92.43 152.13 19.87 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . 0.544 ' O ' ' NH1' ' A' ' 36' ' ' ARG . 3.3 mtpm? -90.08 -170.14 2.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.133 . . . . 0.0 109.311 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.845 ' O ' ' NH1' ' A' ' 36' ' ' ARG . 5.2 mp -49.83 -40.84 43.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.125 . . . . 0.0 109.354 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 53.4 t -99.82 131.32 24.75 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.535 1.147 . . . . 0.0 109.34 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.456 ' HD3' HH22 ' A' ' 36' ' ' ARG . 18.3 Cg_endo -74.98 58.79 4.99 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.509 1.794 . . . . 0.0 111.028 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.2 mt -144.3 -46.52 0.26 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.343 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 29.6 m-85 -99.83 139.06 36.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 0.0 111.0 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -122.64 150.4 42.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.967 -179.949 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 71.5 mttt -146.53 150.45 35.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.105 . . . . 0.0 109.286 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.619 HG23 ' O ' ' A' ' 1' ' ' LEU . 60.7 m -99.49 124.68 44.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 0.0 110.43 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 5.7 m -54.75 117.77 14.88 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 0.0 108.356 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -175.72 2.5 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.521 1.8 . . . . 0.0 111.017 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -52.31 131.28 32.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 0.0 109.332 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 113.99 -43.07 1.78 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 2.2 mptp? -111.96 132.37 54.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 0.783 . . . . 0.0 109.35 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 5.5 m120 -139.2 14.76 2.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.57 1.168 . . . . 0.0 109.289 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 79.3 mt -129.72 160.23 34.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.292 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 83.1 m -114.31 131.1 56.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.529 1.143 . . . . 0.0 108.265 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.616 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -111.95 146.54 37.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 110.985 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 12.1 ptmt -137.85 139.62 40.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 109.294 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.439 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 4.8 ttp -116.94 128.05 54.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 111.004 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.576 ' CZ ' ' HB3' ' A' ' 33' ' ' PRO . 13.0 m-85 -128.83 155.3 45.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 111.006 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.745 ' SD ' HG21 ' A' ' 34' ' ' VAL . 1.9 mpp? -99.89 135.28 41.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.569 1.168 . . . . 0.0 111.019 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.527 ' O ' HG12 ' A' ' 27' ' ' VAL . 56.1 t -66.1 73.58 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.09 -42.37 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -126.37 73.18 73.04 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.299 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 58.49 4.9 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.451 1.764 . . . . 0.0 110.977 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 71.9 t60 -151.87 -45.78 0.11 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 109.592 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 46.9 t -99.76 133.66 21.59 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.556 1.16 . . . . 0.0 109.25 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . 0.576 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 18.4 Cg_endo -75.02 156.0 42.86 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.49 1.784 . . . . 0.0 110.99 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.745 HG21 ' SD ' ' A' ' 26' ' ' MET . 40.3 t -108.62 -61.69 2.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.418 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 28.3 mttt -120.67 158.9 26.44 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.845 ' NH1' ' O ' ' A' ' 6' ' ' LEU . 8.0 mtt85 -154.59 127.67 8.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 110.251 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.563 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -159.29 -172.47 26.46 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.533 1.145 . . . . 0.0 111.004 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 43.5 m -102.45 164.21 11.79 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.329 -0.989 . . . . 0.0 108.329 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.0 tt -161.23 165.41 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.306 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 4.0 p-10 -106.36 -55.53 2.31 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.0 p -107.74 136.68 42.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 7.9 t -75.64 114.43 36.35 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.539 1.149 . . . . 0.0 108.314 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -177.32 3.39 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.45 1.763 . . . . 0.0 110.998 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 24.5 ttpt -89.78 167.63 12.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.091 . . . . 0.0 109.339 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.5 m -105.94 166.91 10.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.989 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.9 p -128.5 -178.75 4.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 0.0 109.965 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.6 mt -85.32 -19.0 32.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.485 1.115 . . . . 0.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 48.5 tp -90.87 -63.89 1.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.303 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 13.2 m -106.98 152.65 8.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 37.7 ttmt -125.41 119.02 27.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . 0.439 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 10.8 m-85 -102.54 111.61 24.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.981 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 89.4 t -111.7 132.28 60.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.259 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 5.5 m -107.36 152.2 24.48 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.491 1.12 . . . . 0.0 108.293 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -146.78 142.14 27.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 108.298 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 5.6 p30 -103.38 48.93 0.84 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.286 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.65 146.73 51.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 110.401 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 18.9 m-20 -64.57 140.83 58.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 109.342 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 4.6 mtmp? 42.06 56.95 3.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 21.2 p -100.07 -46.14 5.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 108.325 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 46.2 p-10 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.269 -179.98 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.6 mp . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.36 -0.607 . . . . 0.0 109.36 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 17.5 ptpt -128.89 131.14 47.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.292 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.451 ' SG ' ' OD1' ' A' ' 60' ' ' ASN . 3.4 m -138.38 178.08 7.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 108.292 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 56.3 mmtt -98.0 158.66 15.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.433 1.083 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 15.6 mtpt -94.14 -163.56 1.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 0.0 109.282 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 7.2 mp -50.21 -46.76 54.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.266 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.553 ' CG1' HD12 ' A' ' 9' ' ' LEU . 95.9 t -99.78 136.7 20.18 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.42 ' HD2' HG13 ' A' ' 7' ' ' VAL . 18.2 Cg_endo -74.97 59.27 5.12 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.445 1.76 . . . . 0.0 111.005 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.553 HD12 ' CG1' ' A' ' 7' ' ' VAL . 7.9 mt -141.98 -47.2 0.36 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 109.262 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 47.1 m-85 -99.92 135.5 41.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.968 -179.945 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 p -116.59 149.1 40.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 110.007 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 33.1 ttmt -130.69 151.59 50.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.115 . . . . 0.0 109.268 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.1 m -105.12 119.44 39.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 110.331 -179.936 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 56.1 m -55.64 111.39 3.06 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 108.31 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 174.67 12.38 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.497 1.788 . . . . 0.0 110.983 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -47.86 133.04 14.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 109.324 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.92 -41.52 2.2 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.484 1.115 . . . . 0.0 111.022 -179.931 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 77.1 mttt -111.88 140.59 46.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 0.765 . . . . 0.0 109.304 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 41.8 m-80 -145.99 18.7 1.43 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.262 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 33.6 mt -130.02 164.2 24.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.282 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 88.6 m -118.79 127.65 53.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 108.279 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.632 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -107.24 145.16 33.03 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.48 1.112 . . . . 0.0 111.032 179.96 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.509 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 0.0 OUTLIER -136.34 136.02 39.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.282 -179.949 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -115.79 125.36 52.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 0.0 111.024 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.578 ' CD1' ' HA ' ' A' ' 33' ' ' PRO . 13.1 m-85 -132.66 164.85 25.8 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 110.977 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.721 ' SD ' HG21 ' A' ' 34' ' ' VAL . 2.0 mpp? -99.0 140.56 32.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 110.988 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.668 HG13 ' O ' ' A' ' 27' ' ' VAL . 10.2 p -67.17 72.26 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 109.281 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -169.41 -42.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.107 . . . . 0.0 109.326 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -132.49 97.39 17.7 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -18.94 18.25 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.54 1.811 . . . . 0.0 110.959 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 77.3 t60 -99.11 23.93 8.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.63 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 54.3 t -134.37 103.57 11.41 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . 0.578 ' HA ' ' CD1' ' A' ' 25' ' ' PHE . 18.2 Cg_endo -75.03 137.05 21.15 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.528 1.804 . . . . 0.0 110.951 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.721 HG21 ' SD ' ' A' ' 26' ' ' MET . 14.7 t -103.56 -59.69 3.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.09 . . . . 0.0 109.292 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.455 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 2.6 mttt -127.89 162.81 25.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.455 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 9.3 mtm180 -159.68 133.29 7.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 110.328 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.543 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -163.85 -171.13 29.71 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.511 1.132 . . . . 0.0 111.003 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 34.7 m -99.42 163.57 12.47 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.304 -0.999 . . . . 0.0 108.304 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.9 tt -163.03 160.31 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 7.0 t0 -106.26 -47.17 3.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.261 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 4.8 m -109.05 132.66 56.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.547 1.154 . . . . 0.0 109.296 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 37.2 t -80.98 117.73 69.32 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.097 . . . . 0.0 108.28 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -179.64 5.18 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.512 1.796 . . . . 0.0 111.0 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.7 ttmm -92.01 165.92 12.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.315 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 11.4 m -106.55 162.88 13.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 110.009 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 89.4 p -128.34 -179.17 4.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.017 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.8 mp -83.15 -12.05 57.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.353 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 2.2 tt -95.95 -69.46 0.75 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 9.1 t -99.49 149.36 5.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.083 . . . . 0.0 109.333 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 13.9 tptm -121.99 115.73 23.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.327 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 10.7 m-85 -105.66 114.52 28.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.145 . . . . 0.0 110.961 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.4 t -110.34 138.74 36.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.56 1.163 . . . . 0.0 109.324 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.7 m -118.16 149.62 40.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.467 1.104 . . . . 0.0 108.34 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.3 p -149.09 144.6 26.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 108.291 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 6.3 p30 -105.27 47.73 0.86 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 109.327 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -131.27 152.1 50.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.145 . . . . 0.0 110.408 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 28.4 m-20 -68.91 141.84 54.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.561 1.163 . . . . 0.0 109.271 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 24.1 pttm 42.15 52.48 4.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.15 . . . . 0.0 109.27 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 17.4 p -98.26 -45.53 6.15 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.48 1.113 . . . . 0.0 108.328 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.451 ' OD1' ' SG ' ' A' ' 3' ' ' CYS . 43.7 p-10 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.547 1.154 . . . . 0.0 109.329 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.3 mp . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.333 -0.618 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 96.7 mttt -122.58 127.2 49.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 109.304 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 4.6 m -129.42 161.85 29.41 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.127 . . . . 0.0 108.286 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 30.9 mmtt -91.71 159.05 16.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.297 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.0 mtpm? -89.89 -163.27 0.98 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.124 . . . . 0.0 109.295 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.7 mp -53.64 -40.52 65.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.333 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.416 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 65.5 t -100.06 132.89 22.04 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.262 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.416 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.1 60.15 5.44 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.534 1.807 . . . . 0.0 110.962 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.9 mt -144.4 -46.22 0.25 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.102 . . . . 0.0 109.318 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 16.3 m-85 -99.36 136.68 38.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 111.003 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 p -131.89 149.95 52.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 110.006 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -140.93 160.93 39.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 32.8 m -90.63 123.64 34.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 110.425 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 35.5 m -56.34 126.94 70.31 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 108.283 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . 0.408 ' O ' ' C ' ' A' ' 16' ' ' ALA . 18.3 Cg_endo -75.03 160.99 39.39 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.469 1.773 . . . . 0.0 110.985 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.408 ' C ' ' O ' ' A' ' 15' ' ' PRO . . . -40.02 130.57 2.07 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.415 ' O ' ' HB3' ' A' ' 40' ' ' ASP . . . 116.39 -43.71 1.6 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.549 1.156 . . . . 0.0 111.032 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 45.1 mttp -104.79 133.43 49.63 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 0.756 . . . . 0.0 109.317 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 14.2 m-80 -139.25 13.97 2.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 65.0 mt -132.69 162.87 30.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.278 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 7.6 m -113.95 111.79 22.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 108.327 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.577 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -93.0 138.14 31.74 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 110.996 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 37.9 ttpt -125.96 137.17 53.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.303 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -115.62 125.93 53.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.966 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.604 ' CE1' ' HA ' ' A' ' 33' ' ' PRO . 0.4 OUTLIER -133.8 147.8 51.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 111.05 179.966 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.792 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -97.93 129.45 44.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 110.987 -179.961 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.463 ' O ' HG12 ' A' ' 27' ' ' VAL . 69.3 t -66.0 72.97 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 0.0 109.311 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.469 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -166.29 -42.43 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 0.0 109.244 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -124.73 74.65 64.23 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.318 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 57.14 4.46 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.473 1.775 . . . . 0.0 111.011 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 18.5 t-80 -150.48 -46.3 0.12 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 109.64 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.517 ' O ' ' CE2' ' A' ' 25' ' ' PHE . 42.8 t -99.85 135.49 20.46 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . 0.604 ' HA ' ' CE1' ' A' ' 25' ' ' PHE . 18.4 Cg_endo -74.97 154.16 42.45 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.526 1.803 . . . . 0.0 111.012 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.792 HG21 ' SD ' ' A' ' 26' ' ' MET . 36.4 t -102.14 -60.27 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.334 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.501 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 5.9 mttm -134.83 164.8 26.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.501 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 69.3 mtt180 -160.98 120.89 2.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 110.304 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.473 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -155.37 -168.4 18.43 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.506 1.129 . . . . 0.0 110.981 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 92.2 m -103.06 162.96 12.51 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.337 -0.986 . . . . 0.0 108.337 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 2.9 tt -158.26 168.24 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.152 . . . . 0.0 109.312 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . 0.415 ' HB3' ' O ' ' A' ' 17' ' ' GLY . 0.0 OUTLIER -105.18 -59.76 1.71 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.7 m -109.25 130.55 62.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.546 1.154 . . . . 0.0 109.329 179.944 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 12.5 t -63.83 120.34 62.61 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 108.29 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 178.09 7.72 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.528 1.804 . . . . 0.0 110.974 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 73.0 tttt -88.47 161.51 16.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 109.255 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.6 m -103.13 163.63 12.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.019 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 4.1 p -125.31 -178.04 4.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.001 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.4 mt -85.03 -19.37 32.09 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.334 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 38.8 tp -90.49 -65.85 0.98 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.431 1.082 . . . . 0.0 109.28 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 7.4 m -102.25 156.56 4.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 109.262 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 39.2 ttmt -130.38 128.12 40.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 0.0 109.292 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 71.0 m-85 -111.98 126.71 55.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 111.037 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 58.4 t -122.7 124.4 70.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.105 . . . . 0.0 109.305 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.9 m -105.39 141.24 37.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 0.0 108.294 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -140.63 142.95 34.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 108.32 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 30.8 p-10 -98.09 46.11 1.01 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 109.326 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -127.87 154.77 45.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.452 1.095 . . . . 0.0 110.395 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.406 ' O ' ' C ' ' A' ' 58' ' ' LYS . 27.6 m-20 -71.89 142.39 49.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.147 . . . . 0.0 109.344 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 57' ' ' ASP . 18.6 ptmt 40.27 50.33 2.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.327 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 16.0 p -100.36 -39.56 7.93 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 108.33 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 32.6 p-10 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.984 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . 0.429 ' O ' HG23 ' A' ' 13' ' ' THR . 1.5 tp . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -130.56 119.81 23.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 109.265 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -124.46 177.89 5.68 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 108.286 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 57.2 mmtt -94.81 159.81 14.88 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 29.5 mtpt -100.21 -163.81 1.06 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.519 1.137 . . . . 0.0 109.301 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 6.6 mp -51.27 -43.73 61.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.401 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 37.0 t -99.47 133.31 22.02 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.301 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.401 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.3 Cg_endo -74.95 54.85 3.74 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.483 1.78 . . . . 0.0 111.07 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.8 mt -142.11 -45.34 0.34 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 109.317 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 28.0 m-85 -99.24 135.01 41.27 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 1.152 . . . . 0.0 110.996 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 p -117.62 149.24 41.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 110.002 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 48.1 tttp -130.29 140.42 50.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.429 HG23 ' O ' ' A' ' 1' ' ' LEU . 24.3 m -96.82 119.99 36.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 110.371 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 5.6 m -58.03 114.93 9.6 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 108.27 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -176.25 2.78 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.471 1.774 . . . . 0.0 111.05 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -54.82 132.33 45.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.13 -40.68 2.45 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.492 1.12 . . . . 0.0 111.031 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 77.7 mttt -111.98 136.31 51.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 0.758 . . . . 0.0 109.275 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 41.1 m-80 -144.52 20.84 1.69 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 109.294 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 57.1 mt -130.1 164.02 25.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.32 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 98.1 m -118.25 124.35 47.65 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 108.346 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.55 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -106.88 147.96 29.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 111.01 -179.978 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 3.4 pttt -139.83 134.52 31.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.26 -179.949 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 6.5 ttp -110.48 127.15 55.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.454 1.096 . . . . 0.0 111.012 179.941 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.627 ' CZ ' ' HB3' ' A' ' 33' ' ' PRO . 11.3 m-85 -126.0 169.32 12.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 111.015 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.727 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -113.27 132.73 55.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.431 1.082 . . . . 0.0 110.997 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.7 HG13 ' O ' ' A' ' 27' ' ' VAL . 8.3 p -66.31 74.16 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.272 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -170.24 -41.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 109.224 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -124.71 75.13 64.42 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.262 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 58.08 4.79 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.468 1.773 . . . . 0.0 111.004 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 15.9 t-80 -152.38 -47.14 0.1 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.472 1.108 . . . . 0.0 109.612 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 39.6 t -100.69 132.85 21.69 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 109.298 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . 0.627 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 18.3 Cg_endo -75.02 169.98 21.44 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.488 1.783 . . . . 0.0 110.948 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.727 HG21 ' SD ' ' A' ' 26' ' ' MET . 61.5 t -118.17 -56.89 3.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.116 . . . . 0.0 109.274 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.0 mttm -129.22 160.06 34.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 1.101 . . . . 0.0 109.312 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 23.5 mtm180 -152.87 130.48 11.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 110.323 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.504 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.28 -173.41 30.93 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.481 1.113 . . . . 0.0 110.982 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 39.3 m -99.84 163.34 12.5 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.4 tt -162.2 161.88 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 109.334 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 3.6 p-10 -104.57 -54.29 2.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 109.281 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.0 p -105.5 132.46 52.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.342 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 31.2 t -79.57 119.0 75.43 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 108.257 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 177.95 7.88 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.517 1.799 . . . . 0.0 111.014 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.6 ttmt -90.37 155.97 18.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 109.3 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 40.5 m -93.33 160.24 14.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.992 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 60.6 p -125.76 -176.77 3.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.96 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.1 mt -85.5 -15.7 41.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 55.9 tp -93.33 -68.99 0.77 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -97.13 155.97 3.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.125 . . . . 0.0 109.329 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 38.9 ttpt -125.63 113.84 17.91 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.54 1.15 . . . . 0.0 109.296 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 23.3 m-85 -99.76 113.23 25.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 111.033 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 62.6 t -112.53 131.95 62.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.118 . . . . 0.0 109.283 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.7 m -116.58 148.24 41.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 0.0 108.322 179.916 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -144.6 142.43 30.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.454 1.097 . . . . 0.0 108.331 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 33.3 p-10 -102.61 46.94 0.9 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.295 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -131.68 146.73 52.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 110.372 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 6.6 m-20 -65.07 139.38 58.72 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.148 . . . . 0.0 109.339 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 43.31 57.55 3.77 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 1.152 . . . . 0.0 109.286 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 22.6 p -99.81 -46.58 5.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 108.287 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 -179.975 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 1.2 mp . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 64.8 pttt -134.99 146.23 48.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.317 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.8 m -140.06 167.97 20.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 108.285 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 93.4 mttt -96.6 153.32 17.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.3 mtmp? -94.71 -168.57 1.85 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.287 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.5 mp -49.05 -28.56 4.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.564 HG12 ' H ' ' A' ' 9' ' ' LEU . 53.2 t -102.43 129.89 25.18 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 -15.09 21.19 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.476 1.777 . . . . 0.0 111.022 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.564 ' H ' HG12 ' A' ' 7' ' ' VAL . 25.4 mt -90.64 5.13 49.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 0.0 109.302 -179.937 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -133.82 135.4 43.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 0.0 111.028 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.7 p -134.19 150.88 51.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 1.161 . . . . 0.0 109.996 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.5 mmtt -148.21 140.46 24.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 62.7 m -82.38 135.97 35.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 110.403 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 9.6 m -70.71 133.35 86.61 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 108.29 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 176.76 9.5 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.455 1.766 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -56.59 129.63 41.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.327 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.49 -42.95 1.8 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.526 1.141 . . . . 0.0 111.009 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 3.9 mptt -102.02 122.38 43.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 0.77 . . . . 0.0 109.265 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 78.9 m-20 -134.48 23.26 3.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.571 1.169 . . . . 0.0 109.271 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 45.7 mt -134.2 160.03 39.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 7.7 m -115.28 118.41 33.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.452 1.095 . . . . 0.0 108.331 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.57 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -100.98 146.93 26.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 111.014 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.83 135.96 33.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 109.292 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 10.4 ttm -113.27 123.3 49.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 111.004 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.639 ' CZ ' ' HB2' ' A' ' 50' ' ' LYS . 18.9 p90 -135.77 160.03 39.81 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 110.97 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.483 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -90.27 133.13 35.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 110.989 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.699 HG13 ' O ' ' A' ' 27' ' ' VAL . 8.0 p -66.21 74.0 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 109.247 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.41 -42.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.261 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.95 77.43 40.46 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 55.45 3.97 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.516 1.798 . . . . 0.0 110.98 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 63.3 t60 -148.69 -47.79 0.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.103 . . . . 0.0 109.568 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 54.6 t -99.9 120.94 55.8 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.431 1.082 . . . . 0.0 109.313 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 175.02 11.79 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.482 1.78 . . . . 0.0 110.975 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.483 HG21 ' SD ' ' A' ' 26' ' ' MET . 26.1 t -121.59 -54.44 3.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 109.29 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 16.4 mttt -127.35 157.75 39.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.489 1.118 . . . . 0.0 109.29 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 46.0 mtm180 -152.05 121.89 7.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.335 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.519 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -153.63 -173.0 22.32 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.478 1.111 . . . . 0.0 110.996 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 65.6 m -100.87 164.26 11.92 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.7 tt -163.26 166.82 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.14 . . . . 0.0 109.285 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 2.7 p-10 -110.35 -56.74 2.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.281 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.3 p -104.89 124.88 59.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 109.281 -179.937 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 36.6 t -69.84 119.02 68.69 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 108.29 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.08 176.96 9.24 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.486 1.782 . . . . 0.0 111.011 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 80.5 tttt -87.52 154.84 20.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.1 m -94.97 163.91 13.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 109.979 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 60.3 p -122.93 -177.34 3.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 110.02 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.8 mt -85.25 -16.68 39.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 109.354 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . 0.444 ' O ' HG12 ' A' ' 27' ' ' VAL . 30.6 tp -92.2 -68.16 0.81 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.331 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 13.6 m -103.88 163.52 3.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.545 1.153 . . . . 0.0 109.266 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.639 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 40.3 mttp -136.8 129.27 30.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.345 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 86.6 m-85 -107.74 100.62 9.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.095 . . . . 0.0 111.057 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 11.6 t -90.27 129.35 41.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.8 m -114.19 145.27 41.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.501 1.126 . . . . 0.0 108.29 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.4 p -138.6 142.68 39.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.091 . . . . 0.0 108.283 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.1 p-10 -100.88 45.64 0.97 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.543 1.152 . . . . 0.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -135.29 152.32 51.38 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.532 1.145 . . . . 0.0 110.367 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.466 ' O ' ' HG2' ' A' ' 58' ' ' LYS . 17.2 m-20 -72.1 147.92 46.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.128 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . 0.466 ' HG2' ' O ' ' A' ' 57' ' ' ASP . 0.0 OUTLIER 39.0 47.29 1.23 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.551 1.157 . . . . 0.0 109.266 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 31.7 p -93.41 -47.57 6.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.127 . . . . 0.0 108.286 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 36.1 p-10 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.521 1.138 . . . . 0.0 109.307 -179.985 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . 0.401 HD12 HG23 ' A' ' 13' ' ' THR . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 12.1 ptpt -124.75 128.6 49.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.474 1.109 . . . . 0.0 109.325 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -139.68 177.98 7.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 108.278 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 48.5 mttp -100.88 154.25 18.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.301 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 9.4 mtpp -100.45 -162.56 0.95 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 0.0 109.316 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.1 mp -49.79 -30.27 9.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.254 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.479 HG12 ' H ' ' A' ' 9' ' ' LEU . 54.4 t -102.61 129.51 25.79 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 -18.31 18.95 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.549 1.815 . . . . 0.0 110.984 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.479 ' H ' HG12 ' A' ' 7' ' ' VAL . 32.9 mt -88.46 2.85 51.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.118 . . . . 0.0 109.316 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -133.63 135.72 44.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 111.021 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -130.61 150.3 51.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.99 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 38.0 tttm -138.18 166.09 25.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.551 1.157 . . . . 0.0 109.35 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.401 HG23 HD12 ' A' ' 1' ' ' LEU . 65.0 m -108.83 123.29 48.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 110.387 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 85.4 m -54.92 114.35 6.86 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 108.316 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 167.61 26.64 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.472 1.775 . . . . 0.0 110.999 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -44.77 137.38 4.01 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.465 1.103 . . . . 0.0 109.29 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 109.09 -38.13 3.48 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.454 1.096 . . . . 0.0 111.007 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 6.2 ptpt -125.06 131.54 53.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.514 0.773 . . . . 0.0 109.278 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 2.7 m120 -136.28 14.67 3.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.269 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 78.4 mt -118.68 161.47 20.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 75.0 m -115.61 124.47 51.05 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.127 . . . . 0.0 108.323 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.547 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -107.74 145.99 32.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.989 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.6 ptpt -140.03 135.8 33.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.27 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 2.1 tmm? -114.79 126.31 54.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 110.998 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.537 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 20.9 p90 -142.44 166.02 25.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 110.992 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.44 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.2 OUTLIER -89.68 132.26 35.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 111.04 179.958 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.56 HG11 ' O ' ' A' ' 47' ' ' LEU . 10.1 p -66.47 72.79 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.547 1.154 . . . . 0.0 109.319 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.44 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.23 -42.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.11 78.06 32.97 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.543 1.152 . . . . 0.0 109.312 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 58.16 4.78 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.506 1.792 . . . . 0.0 111.007 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 16.0 t-80 -151.62 -46.35 0.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.588 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.1 t -100.84 115.69 65.02 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.474 1.109 . . . . 0.0 109.344 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -179.52 5.07 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.48 1.779 . . . . 0.0 111.014 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 40.5 t -128.23 -51.32 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.558 1.161 . . . . 0.0 109.282 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.468 ' O ' ' HG3' ' A' ' 36' ' ' ARG . 3.9 mttm -126.86 156.79 40.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.327 179.942 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.468 ' HG3' ' O ' ' A' ' 35' ' ' LYS . 0.5 OUTLIER -153.88 127.47 8.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 0.0 110.312 179.985 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.468 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.16 -171.24 28.04 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.493 1.12 . . . . 0.0 110.988 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 58.1 m -99.83 163.58 12.4 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.302 -0.999 . . . . 0.0 108.302 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.8 tt -163.14 157.39 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 10.3 p-10 -99.34 -53.15 3.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 109.336 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.4 p -108.61 135.19 48.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 0.0 109.284 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 12.5 t -81.89 116.58 64.11 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 108.375 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 174.93 11.92 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.493 1.786 . . . . 0.0 111.029 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 27.2 tttp -81.7 170.43 15.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.4 m -109.83 164.33 12.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.437 1.086 . . . . 0.0 110.007 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 22.0 p -125.48 -177.78 4.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.451 1.094 . . . . 0.0 109.994 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . 0.56 ' O ' HG11 ' A' ' 27' ' ' VAL . 7.8 mp -84.31 -15.26 47.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 0.0 109.302 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . 0.43 ' O ' HG12 ' A' ' 27' ' ' VAL . 49.4 tp -94.42 -68.09 0.82 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 3.8 m -104.2 159.47 5.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.277 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.537 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 28.1 ttmt -135.79 127.11 28.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.353 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 15.8 m-85 -108.4 103.67 12.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 111.036 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 18.2 t -99.35 132.01 45.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.286 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 10.4 m -113.73 143.08 45.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 108.297 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -136.57 146.58 46.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 108.329 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 14.0 p-10 -104.82 45.86 0.94 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.326 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.1 p -130.34 153.63 48.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.403 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 19.4 m-20 -72.65 144.12 47.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 67.8 mttm 42.99 50.74 5.36 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.319 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 11.7 p -94.56 -46.17 7.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.113 . . . . 0.0 108.273 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 41.3 p-10 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.267 -179.971 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . 0.583 HD13 ' OD1' ' A' ' 19' ' ' ASN . 26.5 mt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 61.5 pttt -135.62 134.74 39.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.306 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.6 m -128.76 169.47 14.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 108.296 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 45.1 mmtt -90.4 155.74 18.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 0.0 109.272 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . 0.499 ' O ' ' NH1' ' A' ' 36' ' ' ARG . 31.6 mtmt -89.67 -169.68 2.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.1 mp -50.61 -36.82 36.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.105 . . . . 0.0 109.355 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.4 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 38.7 t -99.81 129.73 28.02 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.4 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.3 Cg_endo -75.01 57.03 4.44 Favored 'Trans proline' 0 C--N 1.361 1.206 0 O-C-N 124.486 1.782 . . . . 0.0 110.985 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 10.2 mt -144.7 -46.01 0.24 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.107 . . . . 0.0 109.286 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 30.3 m-85 -99.72 136.54 39.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 111.024 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 p -119.41 149.89 41.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.041 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 64.3 tttm -136.32 135.39 38.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 109.3 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 56.7 m -81.87 123.89 29.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.405 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.8 m -60.99 131.53 91.86 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 0.0 108.31 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 177.59 8.39 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.542 1.812 . . . . 0.0 110.971 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -56.07 132.04 49.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.283 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.33 -40.8 2.41 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.52 1.138 . . . . 0.0 110.993 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 49.8 mttp -104.25 135.81 45.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.558 0.799 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . 0.583 ' OD1' HD13 ' A' ' 1' ' ' LEU . 95.0 m-20 -146.52 21.02 1.34 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 76.7 mt -130.17 163.42 26.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.152 . . . . 0.0 109.332 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 12.8 m -116.26 115.01 25.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 108.252 -179.916 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.623 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -96.39 143.88 27.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 111.012 179.96 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 30.1 ttpt -136.54 133.77 36.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.265 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -113.68 123.72 50.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 110.968 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.451 ' HA ' HG23 ' A' ' 34' ' ' VAL . 35.8 p90 -141.29 166.56 24.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 111.011 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.421 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.3 OUTLIER -89.65 130.87 35.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 111.011 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.622 HG11 ' O ' ' A' ' 47' ' ' LEU . 14.9 p -67.01 74.61 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.117 . . . . 0.0 109.327 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.421 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -170.39 -41.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -120.81 78.43 30.82 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.326 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 59.46 5.18 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.49 1.784 . . . . 0.0 111.042 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 66.0 t60 -152.69 -46.23 0.1 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 109.618 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 57.7 t -99.89 116.77 64.41 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 109.285 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . 0.422 ' CG ' ' HE ' ' A' ' 36' ' ' ARG . 18.3 Cg_endo -75.05 -178.05 3.91 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.459 1.768 . . . . 0.0 110.975 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.451 HG23 ' HA ' ' A' ' 25' ' ' PHE . 23.5 t -129.48 -56.44 1.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.13 . . . . 0.0 109.34 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.475 ' C ' ' HG2' ' A' ' 36' ' ' ARG . 4.7 mttt -128.19 150.07 50.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.499 ' NH1' ' O ' ' A' ' 5' ' ' LYS . 1.5 mtt85 -143.81 122.65 12.69 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 110.284 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.573 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -153.51 -168.68 17.6 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.501 1.126 . . . . 0.0 110.99 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 56.3 m -105.9 160.33 15.34 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.8 tt -158.2 167.31 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -109.48 -57.19 2.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 109.332 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.2 p -105.38 124.91 60.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 12.2 t -70.55 118.98 69.66 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.554 1.159 . . . . 0.0 108.313 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 179.21 6.31 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.486 1.782 . . . . 0.0 110.964 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.3 tttm -87.86 159.98 18.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.297 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.3 m -101.02 161.2 13.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.017 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 60.4 p -124.62 -177.41 3.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.992 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . 0.622 ' O ' HG11 ' A' ' 27' ' ' VAL . 7.9 mp -84.95 -13.07 51.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.281 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . 0.611 ' O ' HG12 ' A' ' 27' ' ' VAL . 38.4 tp -93.53 -67.57 0.85 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -179.946 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 4.2 m -109.55 154.03 11.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.444 1.09 . . . . 0.0 109.272 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.431 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 8.7 mttp -126.7 130.79 51.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 0.0 109.269 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 11.5 m-85 -111.63 108.52 18.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.115 . . . . 0.0 110.994 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 10.9 t -101.98 132.31 48.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 9.6 m -115.31 141.37 48.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 108.323 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -134.69 143.41 47.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 108.252 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.1 p-10 -100.39 47.09 0.94 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 109.29 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -134.61 147.0 50.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 110.414 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 16.9 m-20 -66.37 142.87 57.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 57.9 pttt 39.9 54.7 2.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 109.301 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 30.9 p -100.26 -43.08 6.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.434 1.084 . . . . 0.0 108.237 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 41.9 p-10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.993 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 49.8 mttm -128.3 133.94 48.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.461 ' SG ' ' OD1' ' A' ' 60' ' ' ASN . 2.9 m -140.38 175.32 9.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 108.29 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 29.2 mtmm -98.89 156.29 16.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.105 . . . . 0.0 109.332 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.3 mtmp? -102.16 -163.96 1.05 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.306 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 6.3 mp -49.79 -29.56 8.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.12 . . . . 0.0 109.253 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.449 HG13 ' HD2' ' A' ' 8' ' ' PRO . 21.8 t -105.15 136.6 19.16 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.338 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.449 ' HD2' HG13 ' A' ' 7' ' ' VAL . 18.1 Cg_endo -75.05 -30.06 7.49 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.471 1.774 . . . . 0.0 110.971 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 61.2 mt -78.43 0.96 23.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -127.33 139.05 53.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.56 1.163 . . . . 0.0 110.981 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 p -137.44 150.07 47.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 109.993 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 48.0 tttm -137.7 166.15 24.65 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 17.8 m -107.94 134.12 51.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.128 . . . . 0.0 110.399 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 99.2 m -66.34 114.51 17.34 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 108.294 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 166.71 28.56 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.483 1.78 . . . . 0.0 111.011 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -46.83 131.89 11.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.105 . . . . 0.0 109.325 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.43 -41.87 2.07 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.513 1.133 . . . . 0.0 111.013 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 4.6 mptt -104.8 134.19 48.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 0.733 . . . . 0.0 109.324 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 34.3 m-80 -138.97 17.42 2.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 0.0 109.267 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 52.3 mt -134.44 159.34 41.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 -179.942 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . 0.483 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 72.0 m -115.24 120.03 38.33 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.48 1.112 . . . . 0.0 108.296 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.58 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -100.22 145.56 27.92 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.546 1.154 . . . . 0.0 111.002 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 22.0 pttt -140.85 126.87 19.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 109.329 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 2.6 tmm? -105.32 123.88 48.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.107 . . . . 0.0 111.015 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.464 ' HA ' HG23 ' A' ' 34' ' ' VAL . 18.9 p90 -137.44 161.38 36.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 110.975 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.455 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -89.62 132.04 35.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 111.003 -179.994 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 84.1 t -65.78 73.95 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.287 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.66 -42.52 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.37 78.22 35.55 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 109.297 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 55.21 3.89 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.46 1.768 . . . . 0.0 110.969 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 63.7 t60 -148.92 -47.5 0.15 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.545 1.153 . . . . 0.0 109.622 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 61.5 t -99.85 118.04 62.45 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 176.51 9.83 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.484 1.781 . . . . 0.0 110.957 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.464 HG23 ' HA ' ' A' ' 25' ' ' PHE . 21.4 t -121.7 -59.94 2.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 7.0 mttp -122.0 156.16 34.04 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.521 1.138 . . . . 0.0 109.288 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 75.8 mtm180 -150.92 128.23 11.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 0.0 110.306 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.484 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -160.57 -171.62 26.75 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.444 1.09 . . . . 0.0 110.998 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 62.0 m -100.12 165.31 11.57 Favored 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 108.285 -1.006 . . . . 0.0 108.285 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.3 tt -162.89 160.77 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 109.332 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 13.9 t0 -105.72 -48.04 3.74 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 109.277 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 9.1 p -119.26 127.77 75.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 3.7 t -68.52 119.96 72.07 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 108.276 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -179.7 5.25 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.435 1.755 . . . . 0.0 111.005 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 11.5 tttt -81.31 148.96 29.15 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.447 1.092 . . . . 0.0 109.315 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.6 m -97.62 154.45 17.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.1 . . . . 0.0 110.04 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 69.3 p -116.87 -179.24 3.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 110.043 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 67.3 mt -85.2 -20.48 30.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.3 tt -89.82 -65.14 1.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.311 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 11.5 m -108.09 133.88 51.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 109.304 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 38.4 mttp -112.67 127.96 56.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.247 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 14.5 m-85 -107.58 96.7 6.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 0.0 111.025 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 75.5 t -92.58 136.73 23.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 24.1 m -115.63 152.32 33.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 108.347 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.7 p -145.73 145.5 30.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.13 . . . . 0.0 108.321 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 39.2 p-10 -106.77 49.85 0.79 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -134.25 149.57 50.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.115 . . . . 0.0 110.354 -179.938 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 17.5 m-20 -66.09 141.36 58.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 0.0 109.278 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 61.8 mttp 40.13 56.22 2.58 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 109.325 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 24.7 p -100.57 -44.8 5.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 108.301 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.483 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 37.8 p-10 . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.485 1.116 . . . . 0.0 109.318 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 3.6 mm? . . . . . 0 N--CA 1.452 -0.36 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.8 tptt -124.9 122.45 37.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 109.283 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -133.8 -176.74 4.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.14 . . . . 0.0 108.32 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 52.1 mmtt -106.61 165.08 11.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.327 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 25.8 mtmt -92.84 -165.14 1.28 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.304 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.472 ' H ' HD12 ' A' ' 6' ' ' LEU . 6.5 mp -54.09 -43.44 70.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.279 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.605 ' CG1' HD12 ' A' ' 9' ' ' LEU . 92.2 t -99.95 136.21 20.24 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 109.274 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . 0.416 ' HD2' HG13 ' A' ' 7' ' ' VAL . 18.4 Cg_endo -75.0 60.84 5.55 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.529 1.805 . . . . 0.0 110.99 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.605 HD12 ' CG1' ' A' ' 7' ' ' VAL . 7.7 mt -142.76 -46.83 0.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.249 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 70.5 m-85 -99.63 143.94 29.29 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 111.015 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.6 p -116.15 151.07 36.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 110.019 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 22.7 ttmt -130.64 148.1 52.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 34.6 m -104.52 123.18 47.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.1 . . . . 0.0 110.399 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 80.1 m -54.96 123.75 48.63 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 108.286 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -178.89 4.48 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.487 1.783 . . . . 0.0 111.0 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -62.43 131.82 50.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 110.3 -38.75 3.16 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.512 1.132 . . . . 0.0 111.023 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 2.7 mptt -96.84 133.96 40.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 0.75 . . . . 0.0 109.302 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 33.3 m-80 -137.78 12.25 2.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 50.1 mt -130.86 173.12 11.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 29.2 m -122.99 139.28 54.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 108.354 179.955 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.609 ' CE2' ' HA3' ' A' ' 37' ' ' GLY . 0.2 OUTLIER -120.67 146.46 46.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 110.978 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.2 pttt -137.74 126.12 23.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.14 . . . . 0.0 109.289 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 6.8 ttm -99.73 130.56 45.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.983 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.554 ' CZ ' ' HA ' ' A' ' 33' ' ' PRO . 9.6 m-85 -130.44 163.72 26.33 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.493 1.121 . . . . 0.0 111.023 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.554 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -105.31 131.7 52.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 110.965 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.64 HG22 ' O ' ' A' ' 48' ' ' LEU . 30.9 m -67.15 74.21 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.431 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -170.78 -41.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -125.1 74.72 67.21 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.327 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 64.67 6.08 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.499 1.789 . . . . 0.0 110.942 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 67.7 t60 -158.54 -44.75 0.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.62 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 60.5 t -99.84 132.31 23.13 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.283 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . 0.554 ' HA ' ' CZ ' ' A' ' 25' ' ' PHE . 18.2 Cg_endo -75.04 158.06 42.25 Favored 'Trans proline' 0 C--N 1.361 1.204 0 O-C-N 124.456 1.766 . . . . 0.0 111.003 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.554 HG21 ' SD ' ' A' ' 26' ' ' MET . 38.2 t -107.49 -62.09 2.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 109.27 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 2.7 mttm -127.5 160.31 31.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.45 ' CZ ' ' O ' ' A' ' 6' ' ' LEU . 0.0 OUTLIER -146.71 129.14 15.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 110.307 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.609 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -159.41 -177.76 32.79 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.532 1.145 . . . . 0.0 111.031 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 40.7 m -100.03 157.56 16.46 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.1 tt -151.13 166.93 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -110.04 -58.47 2.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.316 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.1 p -105.15 125.74 60.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 12.3 t -67.17 113.86 15.65 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 108.291 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 -179.07 4.64 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.472 1.775 . . . . 0.0 110.968 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 23.4 tttm -89.71 172.51 8.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.318 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 16.3 m -110.18 153.03 25.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 110.035 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 3.2 p -113.98 -179.65 3.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.107 . . . . 0.0 110.023 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.7 mt -85.29 -19.82 30.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.337 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . 0.64 ' O ' HG22 ' A' ' 27' ' ' VAL . 58.7 tp -89.75 -64.74 1.1 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 0.0 109.316 179.936 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 2.2 p -105.27 158.04 5.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.11 . . . . 0.0 109.254 -179.948 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.15 138.9 53.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.17 . . . . 0.0 109.287 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 10.4 m-85 -121.43 116.92 25.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 110.98 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 90.6 t -117.28 126.75 74.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.311 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 2.0 m -109.14 160.12 16.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 108.297 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -158.84 150.99 21.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 108.294 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.9 p-10 -105.01 49.79 0.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.548 1.155 . . . . 0.0 109.319 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -135.8 155.02 51.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.358 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 11.3 m-20 -73.65 145.5 45.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 109.303 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 44.32 44.94 7.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.304 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 3.7 p -93.63 -38.02 11.56 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 108.303 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 48.2 p-10 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.322 179.996 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.2 mm? . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -131.57 135.89 47.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.268 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -138.12 176.35 8.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 0.0 108.247 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 54.7 mtmt -91.52 153.36 19.84 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.445 1.091 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 4.7 mtpt -91.4 -170.37 2.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.128 . . . . 0.0 109.296 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.3 mp -49.64 -42.91 46.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.536 1.147 . . . . 0.0 109.3 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 47.3 t -99.6 132.89 22.35 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.442 1.089 . . . . 0.0 109.291 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 57.41 4.55 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.549 1.815 . . . . 0.0 110.986 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.4 mt -143.53 -46.67 0.29 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 109.35 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.8 m-85 -100.9 136.59 40.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 0.0 110.977 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -116.33 150.34 37.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.101 . . . . 0.0 109.986 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 24.4 mttt -140.76 143.22 34.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.135 . . . . 0.0 109.299 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.1 m -92.4 131.55 37.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.522 1.139 . . . . 0.0 110.391 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 79.9 m -60.53 112.43 5.56 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 108.314 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 177.25 8.83 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.487 1.783 . . . . 0.0 111.008 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -50.05 132.75 23.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.281 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 113.07 -41.56 2.19 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.467 1.104 . . . . 0.0 110.981 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 5.0 mptt -110.12 137.16 48.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 0.778 . . . . 0.0 109.322 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 37.8 m-80 -140.63 14.75 2.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.316 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.1 mt -132.17 167.29 20.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.6 m -118.67 125.74 50.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.143 . . . . 0.0 108.298 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.625 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -106.25 146.0 30.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 110.964 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -138.51 131.82 30.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.27 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 20.0 ttt -107.76 127.39 53.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.56 1.163 . . . . 0.0 111.015 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.645 ' CZ ' ' HB3' ' A' ' 33' ' ' PRO . 11.5 m-85 -127.43 171.01 11.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.109 . . . . 0.0 110.994 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.714 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -115.37 134.83 54.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 111.038 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.714 HG13 ' O ' ' A' ' 27' ' ' VAL . 7.2 p -67.87 74.98 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.267 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.401 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -171.78 -40.81 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.557 1.161 . . . . 0.0 109.304 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -125.33 74.2 67.93 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 56.1 4.13 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.541 1.811 . . . . 0.0 111.022 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 67.0 t60 -149.99 -47.06 0.13 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.441 1.088 . . . . 0.0 109.599 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.403 ' HA ' ' HD3' ' A' ' 33' ' ' PRO . 40.2 t -101.15 133.39 20.99 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.465 1.103 . . . . 0.0 109.317 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . 0.645 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 18.2 Cg_endo -74.99 173.21 14.89 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.487 1.783 . . . . 0.0 110.989 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.714 HG21 ' SD ' ' A' ' 26' ' ' MET . 59.0 t -121.82 -55.69 3.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.524 ' O ' ' HG3' ' A' ' 36' ' ' ARG . 16.9 mttt -129.73 159.71 35.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.29 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.552 ' HG2' ' NH1' ' A' ' 36' ' ' ARG . 0.3 OUTLIER -151.88 130.74 12.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 110.288 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.578 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.87 -173.81 32.02 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.43 1.081 . . . . 0.0 111.002 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 40.3 m -99.9 160.1 14.57 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.311 -0.996 . . . . 0.0 108.311 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.8 tt -156.07 163.54 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 109.254 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 17.9 t0 -105.74 -50.52 3.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.545 1.153 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.6 m -112.24 136.32 48.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.554 1.159 . . . . 0.0 109.341 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 29.4 t -82.83 116.16 62.53 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 108.262 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 177.86 8.05 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.523 1.802 . . . . 0.0 110.969 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 27.0 tptt -88.58 154.52 20.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 9.5 m -91.84 165.26 13.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.113 . . . . 0.0 110.032 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 6.4 p -129.87 -178.61 4.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 110.013 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.9 mt -84.87 -18.11 35.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.321 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 51.5 tp -90.58 -65.92 0.97 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.26 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 3.7 m -104.72 154.83 6.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.3 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 4.8 tppt? -125.79 122.46 36.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 1.098 . . . . 0.0 109.311 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 11.3 m-85 -109.17 103.37 12.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 111.02 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 76.9 t -100.64 134.57 40.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.3 m -116.27 153.06 32.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 108.31 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -151.33 143.95 24.32 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.478 1.111 . . . . 0.0 108.3 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 6.0 p30 -104.8 47.43 0.87 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.274 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -130.95 149.83 52.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.358 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 18.8 m-20 -66.48 140.13 58.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 109.331 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 26.9 mtmm 43.01 55.06 4.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.288 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 18.4 p -100.05 -44.88 5.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 108.29 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.6 p-10 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.266 -179.965 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 12.5 mt . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.8 ptpt -105.63 140.76 38.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 109.339 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.435 ' SG ' ' OD1' ' A' ' 60' ' ' ASN . 1.8 m -140.0 176.98 8.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 108.308 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 49.5 mttp -89.83 150.49 22.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 7.6 mtpt -94.28 -167.76 1.73 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.261 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.5 mt -49.62 -43.65 46.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.323 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 31.5 t -99.59 132.97 22.23 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 109.276 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.08 54.41 3.67 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.495 1.787 . . . . 0.0 110.992 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.7 mt -141.69 -45.9 0.36 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.266 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 47.6 m-85 -99.83 134.9 42.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.091 . . . . 0.0 111.007 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 p -121.47 149.81 42.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 110.027 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 29.5 mttp -139.1 162.33 35.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.264 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.4 m -111.2 121.68 45.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.476 1.11 . . . . 0.0 110.389 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 6.1 m -54.89 113.36 5.25 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 0.0 108.247 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 176.57 9.75 Favored 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.471 1.774 . . . . 0.0 110.974 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -44.22 131.73 6.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.242 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.94 -42.83 1.82 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.463 1.102 . . . . 0.0 111.011 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 16.3 mtmm -114.36 141.06 48.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 0.762 . . . . 0.0 109.329 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.6 m-80 -146.75 19.36 1.3 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 56.7 mt -132.63 160.91 35.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 109.263 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 85.8 m -117.16 125.89 51.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 108.341 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.578 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -106.28 146.72 30.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 110.992 -179.978 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 36.7 pttt -140.85 131.26 25.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.125 . . . . 0.0 109.299 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 2.8 tmm? -109.57 125.99 53.11 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 111.033 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.517 ' CZ ' ' HB2' ' A' ' 50' ' ' LYS . 25.1 p90 -136.1 158.12 45.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.484 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -89.76 133.92 34.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 110.98 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 99.1 t -65.7 72.44 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.471 1.107 . . . . 0.0 109.266 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.484 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -165.22 -42.45 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.12 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.19 77.63 33.35 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.349 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 57.47 4.6 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.529 1.805 . . . . 0.0 111.036 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 55.4 t60 -152.01 -49.48 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 109.566 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 46.9 t -99.81 123.16 48.53 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 0.0 109.326 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 177.82 8.08 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.545 1.813 . . . . 0.0 110.953 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.472 HG21 ' SD ' ' A' ' 26' ' ' MET . 26.3 t -123.43 -56.94 2.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.098 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.458 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 3.3 mttm -122.75 153.9 38.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' ARG . . . . . 0.458 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 16.3 mtt180 -148.27 123.56 10.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.35 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . 0.525 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -155.25 -173.8 24.39 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.493 1.12 . . . . 0.0 111.004 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 31.8 m -99.79 165.61 11.5 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 2.9 tt -164.67 159.46 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.141 . . . . 0.0 109.32 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.5 p-10 -105.31 -52.5 2.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.2 p -110.67 124.91 67.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 7.1 t -67.45 117.02 43.05 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 108.277 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -179.58 5.14 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.454 1.765 . . . . 0.0 110.963 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 35.6 ttpt -84.25 156.07 22.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.249 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.2 m -99.03 160.54 14.19 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 110.02 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.8 p -121.72 -179.96 4.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.113 . . . . 0.0 109.987 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -84.99 -17.82 36.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 0.0 109.342 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 17.8 tp -90.25 -66.0 0.96 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 19.1 m -112.57 142.68 24.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 109.288 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 50' ' ' LYS . . . . . 0.517 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 59.4 mttm -115.38 131.46 56.92 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 86.1 m-85 -108.71 93.05 4.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 111.007 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 6.2 t -89.95 132.29 35.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.105 . . . . 0.0 109.327 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 8.0 m -111.28 152.76 26.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.56 1.163 . . . . 0.0 108.319 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.3 p -146.03 144.53 30.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 108.309 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 5.9 p30 -103.96 48.57 0.84 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.84 147.54 51.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 110.402 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 8.1 m-20 -65.25 140.94 58.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 3.2 mtpm? 41.01 56.12 3.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 27.7 p -100.27 -44.76 5.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 108.264 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.435 ' OD1' ' SG ' ' A' ' 3' ' ' CYS . 30.4 p-10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.1 . . . . 0.0 109.305 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 1.2 mt . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 52.2 pttt -122.22 123.66 42.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.341 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -126.22 179.59 5.19 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.472 1.107 . . . . 0.0 108.312 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 20.6 mtpp -91.66 150.61 21.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.371 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.8 mtpt -90.75 -169.83 2.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.275 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 4.8 mp -49.91 -37.52 31.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.409 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 23.7 t -100.37 129.59 27.67 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.321 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.409 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.6 Cg_endo -74.92 55.34 3.87 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.536 1.808 . . . . 0.0 111.018 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 11.6 mt -144.95 -45.58 0.23 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 109.267 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 39.5 m-85 -99.7 136.73 39.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 111.044 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 p -118.85 149.26 41.85 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.523 1.139 . . . . 0.0 110.023 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 6.8 tptm -140.48 149.9 43.1 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.329 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.2 m -97.18 123.67 41.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 110.386 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 6.6 m -55.29 119.09 21.18 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.562 1.164 . . . . 0.0 108.326 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 171.77 17.68 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.521 1.8 . . . . 0.0 111.004 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -44.95 131.49 7.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.89 -43.72 1.63 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.466 1.104 . . . . 0.0 110.984 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 83.4 mttt -111.87 126.38 55.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 0.782 . . . . 0.0 109.31 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 88.6 m-20 -132.84 16.56 4.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 77.8 mt -127.25 162.43 26.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.259 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 67.7 m -117.3 128.35 54.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 108.26 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.61 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -109.85 145.67 36.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.517 1.136 . . . . 0.0 110.966 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 15.8 ptmt -139.8 131.94 28.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.33 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 4.0 ttt -109.79 128.77 55.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 110.983 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.479 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 29.9 p90 -150.22 171.6 16.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.992 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.446 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.9 mpp? -89.41 133.19 34.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.502 1.126 . . . . 0.0 110.984 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.633 HG13 ' O ' ' A' ' 27' ' ' VAL . 12.1 p -66.85 72.02 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.559 1.162 . . . . 0.0 109.312 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -169.38 -42.14 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.327 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -127.12 99.05 28.95 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.141 . . . . 0.0 109.321 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -19.8 17.49 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.479 1.778 . . . . 0.0 111.029 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 31.5 t-80 -92.53 13.88 18.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 109.61 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 98.9 t -131.93 91.61 32.37 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.49 1.118 . . . . 0.0 109.299 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 169.94 21.52 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.469 1.773 . . . . 0.0 111.013 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 40.4 t -130.21 -58.52 1.02 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 109.269 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.2 mttm -126.91 160.77 30.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.287 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 3.3 mtt85 -154.28 128.38 8.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.105 . . . . 0.0 110.329 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.547 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.17 -174.33 31.93 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.507 1.13 . . . . 0.0 111.022 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 58.7 m -99.83 163.58 12.4 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.6 tt -161.91 164.47 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -105.94 -59.71 1.74 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 4.9 p -103.47 125.96 57.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 13.6 t -68.65 119.77 71.13 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 108.255 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -179.28 4.81 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.467 1.772 . . . . 0.0 110.993 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 21.9 tptt -89.68 158.18 17.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.127 . . . . 0.0 109.266 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.1 m -102.37 160.35 14.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.037 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 6.5 p -116.62 -176.16 2.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.122 . . . . 0.0 110.005 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -85.18 -14.8 45.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.299 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.8 tt -97.66 -69.97 0.74 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 109.354 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 11.5 m -94.65 164.29 2.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 109.298 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.479 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 1.0 OUTLIER -142.47 129.96 21.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 109.284 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.8 m-85 -111.48 98.44 7.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.11 . . . . 0.0 110.976 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 3.5 t -90.17 131.68 36.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.454 1.096 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.2 m -114.21 149.81 35.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 0.0 108.292 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -148.26 150.28 33.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 108.276 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 13.3 p-10 -107.62 51.19 0.75 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 2.0 p -134.71 155.09 51.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.462 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 14.2 m-20 -71.35 138.53 49.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 42.8 mtpt 46.08 52.75 9.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.296 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.436 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 0.8 OUTLIER -89.24 -46.57 8.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.536 1.148 . . . . 0.0 108.284 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.436 ' N ' ' SG ' ' A' ' 59' ' ' CYS . 35.9 p-10 . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.117 . . . . 0.0 109.323 179.978 . . . . . . . . 1 1 . 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 . . . . . . . . . . . . . 54.7 mt . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 21.8 ptmt -133.85 149.29 51.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.3 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.415 ' HB3' ' OD1' ' A' ' 60' ' ' ASN . 1.8 m -139.89 -179.65 6.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 108.326 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 97.4 mttt -93.97 156.57 16.54 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.4 mtpm? -92.61 -168.46 1.97 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.143 . . . . 0.0 109.293 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 7.0 mp -49.86 -45.76 50.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.515 ' CG1' HD12 ' A' ' 9' ' ' LEU . 43.5 t -99.68 135.73 20.48 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.314 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.422 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.07 55.21 3.91 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.489 1.784 . . . . 0.0 110.939 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.515 HD12 ' CG1' ' A' ' 7' ' ' VAL . 7.7 mt -138.88 -46.56 0.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 109.277 179.95 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 61.7 m-85 -99.92 134.9 42.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.951 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -119.81 150.14 40.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.976 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 5.2 tptp -136.43 162.23 33.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 109.294 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 87.1 m -113.37 125.28 54.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 110.415 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.6 m -65.78 115.82 26.31 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.088 . . . . 0.0 108.304 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -178.92 4.49 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.506 1.792 . . . . 0.0 111.031 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -52.32 134.06 34.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 109.293 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.05 -41.43 2.23 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.481 1.113 . . . . 0.0 111.049 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 48.1 mttp -112.46 121.41 44.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 0.759 . . . . 0.0 109.28 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 85.4 m-20 -130.37 18.81 5.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.14 . . . . 0.0 109.324 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 82.3 mt -129.11 164.32 23.56 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 -179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 85.3 m -120.48 125.73 48.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 108.264 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.62 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -104.3 145.84 29.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 111.023 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 10.7 pttt -139.6 132.49 29.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.275 -179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.608 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 1.6 tmm? -111.21 124.85 53.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 111.036 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.546 ' CZ ' ' HB3' ' A' ' 33' ' ' PRO . 11.0 m-85 -124.0 148.11 47.25 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.497 1.123 . . . . 0.0 111.045 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.502 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -94.98 133.96 38.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 110.98 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.681 HG13 ' O ' ' A' ' 27' ' ' VAL . 9.3 p -66.19 73.43 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 109.279 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.44 -42.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 0.0 109.288 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -124.74 74.73 64.41 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 57.41 4.59 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.502 1.79 . . . . 0.0 110.992 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 15.1 t-80 -152.09 -47.67 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 109.607 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.404 ' HA ' ' HD3' ' A' ' 33' ' ' PRO . 38.9 t -101.24 134.96 20.01 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.113 . . . . 0.0 109.291 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . 0.546 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 18.5 Cg_endo -74.98 157.36 42.92 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.503 1.791 . . . . 0.0 111.017 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.502 HG21 ' SD ' ' A' ' 26' ' ' MET . 72.8 t -106.16 -56.25 5.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.294 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.428 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 10.9 mttm -127.97 157.6 40.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.138 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.428 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 6.9 mtm180 -153.88 130.35 10.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 110.292 179.942 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.571 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.07 -173.57 30.91 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.488 1.117 . . . . 0.0 111.036 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 67.8 m -99.84 162.67 12.85 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.7 tt -162.74 164.74 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.519 1.137 . . . . 0.0 109.312 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 4.8 p-10 -108.57 -55.81 2.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.117 . . . . 0.0 109.341 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 40.3 t -106.13 125.84 61.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.271 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 8.4 t -69.27 120.97 80.29 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 108.334 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -179.89 5.43 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.498 1.788 . . . . 0.0 110.991 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 26.0 tptt -87.98 149.94 23.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 7.6 m -91.76 157.66 16.79 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 110.038 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 59.7 p -119.4 -179.02 3.73 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.986 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.0 mt -84.92 -19.64 31.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 109.336 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.9 tt -90.69 -65.13 1.04 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 16.7 m -102.87 146.24 11.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.089 . . . . 0.0 109.291 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 52.6 mtpt -119.54 116.53 26.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 109.309 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.608 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 10.6 m-85 -100.86 107.75 19.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.552 1.158 . . . . 0.0 110.996 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 91.3 t -105.28 134.86 45.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 0.0 109.36 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 17.0 m -113.91 149.35 35.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 108.297 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -144.18 146.0 32.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 108.31 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 5.4 p30 -104.99 49.96 0.8 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 109.261 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -135.0 146.96 49.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 0.0 110.424 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 19.2 m-20 -63.8 140.64 58.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.107 . . . . 0.0 109.285 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 52.7 mtmt 40.95 57.14 2.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 109.316 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 20.3 p -100.05 -43.56 6.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 108.296 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.415 ' OD1' ' HB3' ' A' ' 3' ' ' CYS . 52.7 p-10 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.266 -179.974 . . . . . . . . 1 1 . 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 . . . . . 0.559 ' O ' HG23 ' A' ' 13' ' ' THR . 17.2 mt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 55.6 pttt -132.62 129.5 38.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.8 m -133.57 173.77 11.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 108.291 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 33.1 mtmm -90.6 153.46 20.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 0.0 109.277 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 27.8 mtmt -89.82 -162.23 0.86 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.277 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.615 HD13 ' HA ' ' A' ' 35' ' ' LYS . 2.6 mm? -52.05 -44.68 64.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.414 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 51.0 t -100.01 135.3 20.44 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.285 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.414 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.06 56.96 4.45 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.545 1.813 . . . . 0.0 110.963 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.9 mt -141.99 -46.45 0.35 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 47.4 m-85 -99.46 135.64 40.57 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.561 1.163 . . . . 0.0 111.034 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 p -123.25 150.01 44.02 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.526 1.141 . . . . 0.0 110.032 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.3 tptt -139.29 155.25 47.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.559 HG23 ' O ' ' A' ' 1' ' ' LEU . 98.2 m -96.88 126.04 41.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 110.424 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.7 m -63.44 129.36 93.55 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.156 . . . . 0.0 108.288 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 168.68 24.28 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.553 1.817 . . . . 0.0 111.003 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -44.91 130.87 7.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.67 -43.15 1.73 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.513 1.133 . . . . 0.0 111.04 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 85.5 mttt -108.38 133.63 52.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 0.78 . . . . 0.0 109.275 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 2.9 m120 -144.0 20.37 1.78 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.13 . . . . 0.0 109.261 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 63.6 mt -131.29 159.94 36.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 3.7 m -113.96 118.54 34.43 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 108.251 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.594 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -98.91 143.57 29.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 110.964 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 22.0 ttmt -132.8 136.29 46.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 3.9 ttt -114.5 123.96 50.69 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.56 1.162 . . . . 0.0 110.983 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.559 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 17.3 p90 -138.91 160.25 40.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 110.982 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.443 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -90.17 131.84 35.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 110.986 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.632 HG23 ' O ' ' A' ' 27' ' ' VAL . 29.5 m -66.13 74.42 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 109.283 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.58 -42.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.456 1.098 . . . . 0.0 109.326 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.7 77.79 38.35 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.279 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 57.9 4.73 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.516 1.798 . . . . 0.0 111.001 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 70.8 t60 -151.31 -46.18 0.11 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.616 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 46.3 t -100.14 123.18 47.81 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 109.29 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 179.14 6.39 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.565 1.824 . . . . 0.0 110.99 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.419 HG23 ' HA ' ' A' ' 25' ' ' PHE . 38.8 t -127.77 -55.58 1.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.325 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.615 ' HA ' HD13 ' A' ' 6' ' ' LEU . 16.0 mttt -129.68 162.28 28.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.305 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.437 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 5.1 mtm180 -155.89 124.27 5.86 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 110.29 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.518 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -154.03 -168.15 17.18 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.554 1.158 . . . . 0.0 110.975 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 54.8 m -103.86 162.67 12.92 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.329 -0.989 . . . . 0.0 108.329 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.1 tt -162.29 164.4 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 10.1 p-10 -109.49 -53.71 2.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.265 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 38.8 t -108.45 125.3 65.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.284 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 8.8 t -70.29 119.26 70.99 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 108.317 179.931 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 178.59 7.05 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.479 1.779 . . . . 0.0 111.018 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 1.9 tttp -89.07 157.5 18.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 0.0 109.303 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.1 m -95.46 164.19 12.91 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.011 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.2 p -125.09 -177.48 3.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.976 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.443 ' O ' HG21 ' A' ' 27' ' ' VAL . 7.9 mp -85.04 -16.36 40.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.103 . . . . 0.0 109.344 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . 0.627 ' O ' HG22 ' A' ' 27' ' ' VAL . 43.2 tp -94.31 -67.28 0.86 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 109.334 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 7.9 m -104.04 159.72 4.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.285 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.559 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 62.5 mttt -134.25 133.34 40.71 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.549 1.156 . . . . 0.0 109.319 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 11.1 m-85 -115.53 118.06 32.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.982 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 12.2 t -113.58 128.47 70.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 109.295 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 4.1 m -112.05 141.26 45.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 108.287 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -136.05 143.99 44.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 108.281 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 6.8 p30 -98.55 46.22 1.0 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 109.295 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -130.95 148.47 52.71 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 110.415 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 45.2 m-20 -67.34 139.93 57.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 0.0 109.281 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 64.7 mttm 43.61 54.07 5.61 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.562 1.164 . . . . 0.0 109.32 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 18.9 p -100.52 -41.54 6.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 108.305 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 40.6 p-10 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 179.97 . . . . . . . . 0 0 . 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 . . . . . 0.465 HD13 ' HA ' ' A' ' 1' ' ' LEU . 3.1 mm? . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 21.6 ptmt -124.63 140.5 52.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.286 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.0 m -137.16 168.76 18.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 108.247 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 16.5 mmtp -91.49 157.27 17.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 109.307 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 29.2 mtmt -89.67 -166.64 1.64 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.5 mp -51.16 -40.9 59.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.48 1.113 . . . . 0.0 109.28 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.431 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 62.6 t -99.99 132.77 22.28 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 109.278 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.431 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.3 Cg_endo -75.01 60.0 5.34 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.512 1.796 . . . . 0.0 110.99 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.9 mt -144.42 -46.56 0.25 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 109.314 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 36.6 m-85 -99.52 135.68 40.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 111.066 179.955 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.4 p -125.97 147.85 49.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 110.019 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 37.0 mtpt -140.5 145.91 37.48 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 109.32 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 85.1 m -88.3 124.91 34.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.425 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 5.0 m -59.07 132.31 87.26 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 108.312 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 175.16 11.61 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.511 1.795 . . . . 0.0 111.0 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -52.08 131.54 32.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.326 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 113.78 -41.68 2.14 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.494 1.121 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 80.9 mttt -109.03 134.2 51.98 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 0.763 . . . . 0.0 109.32 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 88.7 m-20 -145.5 25.6 1.34 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 30.7 mt -134.2 159.99 39.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.577 1.173 . . . . 0.0 109.31 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 6.2 m -114.56 119.56 37.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.557 1.161 . . . . 0.0 108.32 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.606 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -102.38 148.03 25.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 111.01 179.958 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 10.6 ptpt -139.05 134.39 32.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.29 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 3.4 ttp -111.63 125.5 54.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 111.009 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.67 ' CZ ' ' HB2' ' A' ' 50' ' ' LYS . 7.7 p90 -134.75 156.03 49.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 111.001 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.485 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.1 mpp? -89.76 135.48 33.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.124 . . . . 0.0 111.008 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.696 HG13 ' O ' ' A' ' 27' ' ' VAL . 8.2 p -65.66 72.24 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.485 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -164.61 -42.31 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 109.291 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.98 77.18 40.68 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.299 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 54.69 3.73 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.486 1.782 . . . . 0.0 111.012 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 53.2 t60 -148.65 -50.29 0.16 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.582 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 46.4 t -100.03 127.17 34.21 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 178.6 7.05 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.509 1.794 . . . . 0.0 111.02 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.481 HG21 ' SD ' ' A' ' 26' ' ' MET . 23.4 t -124.98 -55.08 2.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.292 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.7 mttm -125.51 158.74 33.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.153 . . . . 0.0 109.306 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 12.3 mtm180 -151.03 124.0 8.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.096 . . . . 0.0 110.308 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.573 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -152.39 -170.16 18.58 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.517 1.135 . . . . 0.0 110.999 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 34.7 m -104.05 163.59 12.28 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.334 -0.987 . . . . 0.0 108.334 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.3 tt -162.51 163.28 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.132 . . . . 0.0 109.301 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.2 p-10 -111.25 -48.39 3.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.446 1.091 . . . . 0.0 109.291 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.2 p -109.96 124.74 66.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 109.322 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 26.1 t -72.81 116.06 46.27 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.451 1.095 . . . . 0.0 108.309 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -179.42 4.97 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.493 1.786 . . . . 0.0 110.983 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.2 tttm -88.85 169.97 11.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.308 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.0 m -109.99 161.63 15.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.013 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 75.5 p -123.63 -177.0 3.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.99 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 65.0 mt -85.09 -18.16 35.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.286 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 22.9 tp -90.89 -67.71 0.83 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.285 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 27.6 m -106.84 159.4 6.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.306 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.67 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 0.2 OUTLIER -136.79 131.34 33.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.127 . . . . 0.0 109.343 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 96.7 m-85 -111.58 107.46 16.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.552 1.157 . . . . 0.0 111.013 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.2 t -97.54 130.06 46.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.27 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 2.8 m -112.68 147.39 36.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 108.315 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.3 p -140.87 145.6 36.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 108.299 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.3 p-10 -103.92 49.27 0.82 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.318 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -137.23 147.19 45.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.15 . . . . 0.0 110.401 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 58' ' ' LYS . 33.2 m-20 -65.63 143.63 57.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 57' ' ' ASP . 57.7 pttt 39.63 54.78 2.45 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.467 1.105 . . . . 0.0 109.279 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 31.3 p -99.54 -42.75 6.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 108.301 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 39.0 p-10 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.294 -179.981 . . . . . . . . 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 . . . . . 0.463 ' O ' HG23 ' A' ' 13' ' ' THR . 42.3 mt . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 47.1 mtpt -124.76 128.28 48.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.312 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.6 m -137.28 164.48 28.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 108.333 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 32.0 mmtt -91.04 157.78 17.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.11 . . . . 0.0 109.323 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 25.8 mtpt -89.77 -167.57 1.89 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.328 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.6 mp -52.01 -38.88 58.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.312 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.401 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 42.2 t -99.86 131.76 24.0 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 109.229 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.401 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.3 Cg_endo -75.04 56.76 4.38 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.495 1.787 . . . . 0.0 110.978 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.9 mt -141.73 -46.2 0.36 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 19.1 m-85 -99.66 144.3 28.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 111.023 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 p -138.22 150.25 46.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 110.027 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.1 tptm -142.27 165.11 28.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.252 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.463 HG23 ' O ' ' A' ' 1' ' ' LEU . 55.8 m -97.85 124.35 42.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 110.39 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 14.3 m -57.13 132.89 80.6 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 108.308 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 160.79 39.8 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.459 1.768 . . . . 0.0 110.977 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -41.12 130.69 2.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 116.09 -43.81 1.59 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.438 1.086 . . . . 0.0 111.028 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.51 132.43 48.56 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 0.749 . . . . 0.0 109.299 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 2.7 m-20 -141.04 20.46 2.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 109.291 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 39.9 mt -135.51 157.6 46.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.339 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.409 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 3.5 m -113.58 112.95 24.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.491 1.119 . . . . 0.0 108.309 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.511 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.6 OUTLIER -95.55 148.77 22.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.557 1.16 . . . . 0.0 111.038 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.2 ptpt -139.2 131.53 28.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.273 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 3.8 ttt -106.03 122.28 45.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 110.979 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.497 ' CE1' ' HB2' ' A' ' 50' ' ' LYS . 5.8 p90 -134.58 159.21 41.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 110.994 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.481 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -89.61 134.14 34.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 111.016 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.495 ' O ' HG12 ' A' ' 27' ' ' VAL . 78.4 t -65.62 72.52 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.334 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.481 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -165.14 -42.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.338 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.77 77.55 38.88 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.94 55.74 4.0 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.512 1.796 . . . . 0.0 111.011 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 13.4 t-80 -149.98 -49.06 0.13 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.646 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 54.6 t -99.99 120.55 56.65 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.142 . . . . 0.0 109.292 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 175.74 10.82 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.479 1.778 . . . . 0.0 111.01 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.41 HG23 ' HA ' ' A' ' 25' ' ' PHE . 21.5 t -120.85 -59.97 2.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.112 . . . . 0.0 109.316 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.7 mttm -119.88 156.54 30.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.278 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.524 HH11 ' CG ' ' A' ' 36' ' ' ARG . 0.0 OUTLIER -147.08 122.34 10.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.115 . . . . 0.0 110.338 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.479 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -151.73 -173.59 21.63 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.489 1.118 . . . . 0.0 111.026 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 62.7 m -100.87 165.73 11.2 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 108.265 -1.013 . . . . 0.0 108.265 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 2.1 tt -164.2 164.9 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.336 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -108.97 -58.79 1.97 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 0.0 109.325 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.2 p -105.46 124.61 60.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 109.287 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 11.3 t -63.39 117.77 37.33 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 108.281 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 168.61 24.46 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.498 1.789 . . . . 0.0 111.023 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 28.8 ttpt -76.38 164.59 25.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 109.303 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.5 m -109.97 159.75 17.0 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 110.008 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 3.6 p -118.0 -178.03 3.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 110.025 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.4 mt -85.07 -16.6 40.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 58.5 tp -95.36 -67.15 0.87 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 5.5 p -101.14 154.43 4.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.451 1.094 . . . . 0.0 109.287 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.497 ' HB2' ' CE1' ' A' ' 25' ' ' PHE . 5.9 mtpm? -134.46 131.17 37.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 95.2 m-85 -112.06 106.15 14.73 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 110.983 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 94.3 t -96.31 128.66 47.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.2 m -110.52 143.61 40.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 108.282 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.3 p -139.93 144.6 37.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 108.274 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.1 p-10 -102.34 48.34 0.87 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.526 1.141 . . . . 0.0 109.309 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.27 152.64 51.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.362 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.407 ' O ' ' C ' ' A' ' 58' ' ' LYS . 22.6 m-20 -69.15 143.63 54.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 57' ' ' ASP . 0.0 OUTLIER 39.85 51.95 2.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 19.2 p -100.37 -41.71 6.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 108.304 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.409 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 29.9 p-10 . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.108 . . . . 0.0 109.31 179.992 . . . . . . . . 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 . . . . . 0.573 ' O ' HG23 ' A' ' 13' ' ' THR . 15.0 mt . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.2 ptpp? -130.86 146.55 52.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 0.0 109.328 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -140.07 178.75 7.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.13 . . . . 0.0 108.277 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 94.4 mttt -93.34 154.78 17.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.101 . . . . 0.0 109.238 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 17.9 mtmt -94.67 -171.52 2.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.335 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 7.0 mp -49.86 -41.56 45.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 41.4 t -99.8 132.8 22.37 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 56.31 4.25 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.48 1.779 . . . . 0.0 110.993 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.8 mt -143.5 -46.12 0.28 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.098 . . . . 0.0 109.327 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 58.7 m-85 -101.16 135.25 42.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 111.0 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.5 p -115.44 148.1 39.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 110.013 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -131.97 143.36 50.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.328 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.573 HG23 ' O ' ' A' ' 1' ' ' LEU . 98.2 m -95.55 126.28 40.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 110.43 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 64.2 m -60.12 113.76 8.16 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 108.271 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -179.89 5.44 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.528 1.804 . . . . 0.0 110.994 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -54.2 136.18 43.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.275 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 108.52 -38.71 3.2 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.49 1.119 . . . . 0.0 111.007 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 46.9 mttm -111.88 127.5 55.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 0.774 . . . . 0.0 109.247 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 26.9 m-80 -133.0 17.73 4.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.102 . . . . 0.0 109.308 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 62.8 mt -132.21 166.17 22.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.13 . . . . 0.0 109.26 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.1 m -121.56 128.92 52.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 108.262 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.62 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -107.47 143.46 35.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.988 179.964 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 18.5 ttpp -135.89 127.45 28.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 3.6 ttt -105.58 127.18 52.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 111.0 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.608 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 19.9 p90 -143.39 170.49 15.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 110.966 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.428 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.2 OUTLIER -92.97 136.92 32.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.522 1.139 . . . . 0.0 110.989 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.459 ' O ' HG12 ' A' ' 27' ' ' VAL . 72.4 t -66.81 73.09 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.428 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.84 -42.11 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -133.15 100.06 14.44 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.294 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -20.01 17.29 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.541 1.811 . . . . 0.0 110.99 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 78.2 t60 -91.83 20.43 5.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.586 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 73.0 t -134.12 94.63 17.84 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.304 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 147.78 34.55 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.517 1.798 . . . . 0.0 111.024 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 38.8 t -112.2 -55.45 4.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.13 . . . . 0.0 109.326 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.439 ' O ' ' HG3' ' A' ' 36' ' ' ARG . 3.1 mttm -129.35 155.4 45.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 0.0 109.328 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.439 ' HG3' ' O ' ' A' ' 35' ' ' LYS . 0.0 OUTLIER -147.86 124.07 10.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.274 -179.966 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.567 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -155.26 -173.72 24.32 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.481 1.113 . . . . 0.0 110.997 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 55.1 m -101.18 164.06 11.97 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.289 -1.004 . . . . 0.0 108.289 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.7 tt -162.46 162.14 1.08 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.311 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 14.7 t0 -107.62 -51.64 2.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 1.089 . . . . 0.0 109.331 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.0 m -109.55 127.62 66.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.297 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 7.4 t -70.55 118.21 62.49 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 108.309 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 179.32 6.21 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.536 1.809 . . . . 0.0 111.008 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.5 ttpm? -85.95 165.23 16.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.34 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.5 m -110.44 161.09 16.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.978 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 96.4 p -120.26 -176.71 3.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 110.038 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.6 mt -85.36 -22.44 28.44 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.147 . . . . 0.0 109.299 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.7 tt -89.86 -64.99 1.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 99.6 t -101.2 158.13 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.318 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.608 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 3.2 tptm -136.99 134.84 37.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 86.1 m-85 -118.46 108.39 14.96 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.145 . . . . 0.0 110.98 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 10.6 t -102.04 135.49 38.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.097 . . . . 0.0 109.335 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 19.3 m -112.07 152.13 28.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 108.31 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -150.5 145.7 26.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 108.298 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 36.1 p-10 -105.26 49.91 0.8 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.84 148.72 51.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.551 1.157 . . . . 0.0 110.392 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 16.4 m-20 -65.31 141.1 58.71 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 98.3 mttt 42.01 55.3 3.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 15.8 p -100.67 -42.74 6.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 108.285 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 51.9 p-10 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 179.99 . . . . . . . . 0 0 . 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 . . . . . 0.409 ' O ' HG23 ' A' ' 13' ' ' THR . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.271 -0.641 . . . . 0.0 109.271 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 23.8 ttpp -120.23 129.3 54.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.313 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.9 m -134.29 177.82 7.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 108.321 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 51.7 mmtt -93.88 154.87 17.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.8 mtmp? -89.88 -164.05 1.1 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.123 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.1 mt -54.66 -41.12 69.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 60.1 t -100.1 132.91 21.99 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 0.0 109.293 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.402 ' HB3' HH22 ' A' ' 36' ' ' ARG . 18.3 Cg_endo -74.99 59.07 5.09 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.51 1.795 . . . . 0.0 111.001 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.5 mt -145.26 -46.61 0.22 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.096 . . . . 0.0 109.262 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 33.3 m-85 -99.94 137.15 38.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 0.0 111.014 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 p -120.58 150.35 41.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.956 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 16.5 mmtm -141.98 154.96 45.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.306 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.409 HG23 ' O ' ' A' ' 1' ' ' LEU . 21.8 m -100.86 126.26 47.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.36 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 13.7 m -59.72 121.36 57.12 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 0.0 108.337 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 175.73 10.86 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.519 1.799 . . . . 0.0 111.013 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -48.94 131.16 18.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 109.333 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.64 -43.71 1.64 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.536 1.147 . . . . 0.0 111.027 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 1.8 mptp? -106.57 124.18 49.22 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.495 0.762 . . . . 0.0 109.267 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 15.7 m120 -131.34 12.34 5.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 56.9 mt -128.71 163.25 25.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 83.7 m -118.18 133.79 55.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.592 1.183 . . . . 0.0 108.302 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.63 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -111.6 144.86 40.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.993 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.1 125.86 20.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.507 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 4.1 ttp -105.87 132.76 51.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.115 . . . . 0.0 111.023 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.514 ' CE2' ' O ' ' A' ' 26' ' ' MET . 0.0 OUTLIER -142.49 159.36 42.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.123 . . . . 0.0 111.0 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.514 ' O ' ' CE2' ' A' ' 25' ' ' PHE . 0.2 OUTLIER -90.17 131.31 36.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.417 ' O ' HG12 ' A' ' 27' ' ' VAL . 81.0 t -65.57 74.15 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.468 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.25 -42.32 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.123 . . . . 0.0 109.317 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -122.14 77.17 42.16 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 109.367 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 56.35 4.19 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.5 1.789 . . . . 0.0 111.028 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 67.9 t60 -149.2 -46.98 0.14 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.455 1.097 . . . . 0.0 109.594 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 48.5 t -99.98 126.02 38.11 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 175.06 11.74 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.531 1.806 . . . . 0.0 111.044 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.433 HG21 ' SD ' ' A' ' 26' ' ' MET . 28.9 t -124.16 -59.15 2.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.261 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 10.6 mttt -125.28 156.51 38.48 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.402 HH22 ' HB3' ' A' ' 8' ' ' PRO . 0.0 OUTLIER -151.41 127.24 10.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.275 -179.958 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.542 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -157.71 -169.18 21.11 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.423 1.077 . . . . 0.0 110.998 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 65.1 m -103.65 166.07 10.65 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.0 tt -163.81 165.52 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.568 1.167 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 4.2 p-10 -109.2 -54.97 2.47 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 109.261 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.4 p -108.03 127.25 64.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.314 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 13.1 t -70.75 115.08 32.09 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 108.285 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -178.52 4.21 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.478 1.778 . . . . 0.0 110.989 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 18.7 ttpp -88.32 168.47 12.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.3 m -106.96 165.36 11.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 110.039 179.949 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.8 p -121.93 -179.19 4.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.969 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.8 mt -85.1 -20.08 30.89 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.339 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 36.2 tp -90.05 -64.59 1.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.304 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 19.8 m -108.32 167.84 3.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 70.8 tttt -141.35 134.56 29.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.507 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 73.1 m-85 -115.67 94.31 4.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.125 . . . . 0.0 111.019 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 59.6 t -89.61 135.57 25.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.298 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 8.7 m -110.64 155.43 22.4 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.109 . . . . 0.0 108.312 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -152.44 142.99 22.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 108.301 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.1 p-10 -102.76 48.12 0.87 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.2 p -130.08 148.06 51.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 23.0 m-20 -64.48 142.0 58.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.563 1.165 . . . . 0.0 109.351 179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 22.4 pttp 40.46 57.2 2.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.308 -179.94 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.412 ' SG ' ' N ' ' A' ' 60' ' ' ASN . 8.3 p -97.64 -46.81 5.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 108.3 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.412 ' N ' ' SG ' ' A' ' 59' ' ' CYS . 29.1 p-10 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 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 . . . . . . . . . . . . . 49.9 mt . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 64.4 pttt -139.37 148.68 43.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.275 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.7 m -139.91 170.67 15.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 108.301 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 2.6 mmmm -94.49 157.89 15.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.5 mtmt -89.54 -163.76 1.05 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 6.5 mp -58.55 -36.14 73.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.328 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.407 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 44.7 t -99.98 130.2 26.79 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.434 1.084 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.407 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -74.96 58.1 4.75 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.475 1.776 . . . . 0.0 110.978 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 10.3 mt -145.71 -45.47 0.21 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 26.9 m-85 -99.23 136.48 39.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.104 . . . . 0.0 111.009 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -118.66 150.47 39.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.137 . . . . 0.0 109.964 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.1 tmtp? -136.69 128.85 29.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.304 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 95.9 m -81.37 129.53 34.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.39 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.8 m -71.08 114.07 24.34 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 108.273 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 178.91 6.64 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.564 1.823 . . . . 0.0 111.037 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -47.77 130.92 14.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 115.34 -43.11 1.75 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.455 1.097 . . . . 0.0 111.024 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 45.6 mttm -115.71 134.24 55.23 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 0.768 . . . . 0.0 109.321 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 87.6 m-20 -142.69 16.46 1.98 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 67.1 mt -125.58 163.11 23.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.244 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.402 ' HB2' ' SG ' ' A' ' 59' ' ' CYS . 58.4 m -116.31 117.25 29.47 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.466 1.104 . . . . 0.0 108.342 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.638 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -97.92 140.77 31.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 110.976 -179.95 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.5 ttmt -135.54 132.66 37.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.287 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 1.7 tmt? -114.07 128.07 56.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 111.024 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.558 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 19.9 p90 -144.6 158.2 43.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 110.956 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.448 ' SD ' HG21 ' A' ' 34' ' ' VAL . 2.0 mpp? -89.68 129.41 36.11 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 110.983 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 84.4 t -65.91 74.7 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.435 1.084 . . . . 0.0 109.274 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.72 -42.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.344 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.17 78.16 33.62 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 58.57 4.95 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.458 1.767 . . . . 0.0 111.008 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 17.1 t-80 -152.19 -46.19 0.1 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 0.0 109.58 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 52.7 t -99.9 121.03 55.54 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.308 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 174.61 12.5 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.452 1.764 . . . . 0.0 110.933 -179.932 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.451 HG23 ' HA ' ' A' ' 25' ' ' PHE . 42.3 t -121.55 -54.64 3.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.562 1.164 . . . . 0.0 109.303 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.428 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 10.5 mttp -132.48 160.45 36.43 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 0.0 109.314 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.428 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 16.8 mtm180 -158.24 123.04 4.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 110.324 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.534 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -159.35 -168.37 21.28 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.462 1.101 . . . . 0.0 111.002 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 66.7 m -101.12 160.69 14.18 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 108.299 -1.0 . . . . 0.0 108.299 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.9 tt -157.79 162.96 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 9.5 p-10 -105.66 -48.63 3.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 109.342 179.942 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 7.3 p -114.75 134.48 57.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 6.6 t -77.8 121.41 84.13 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 108.305 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -179.66 5.19 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.439 1.757 . . . . 0.0 111.032 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 21.0 tptt -90.07 158.61 17.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.313 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.5 m -101.1 163.96 12.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.987 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 94.4 p -129.01 -176.24 3.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.976 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.4 mt -85.16 -15.91 42.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.262 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 38.0 tp -94.23 -68.66 0.79 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 0.0 109.269 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 12.1 t -101.16 152.33 5.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.558 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 7.7 mtpp -127.81 132.29 49.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.16 . . . . 0.0 109.303 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 54.1 m-85 -113.97 120.41 40.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 111.004 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 15.3 t -116.49 130.01 72.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 13.6 m -113.51 139.98 48.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 108.3 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -135.88 142.52 44.74 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 108.275 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.7 p-10 -99.8 46.72 0.96 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.34 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -130.6 149.02 52.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.387 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 42.8 m-20 -67.78 138.98 56.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 1.6 mtpm? 41.3 57.27 2.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.343 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.402 ' SG ' ' HB2' ' A' ' 21' ' ' CYS . 31.6 p -100.31 -42.95 6.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 108.292 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 41.4 p-10 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.968 . . . . . . . . 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 . . . . . 0.736 ' O ' HG23 ' A' ' 13' ' ' THR . 40.0 mt . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 63.6 tttt -130.8 140.25 50.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.46 1.1 . . . . 0.0 109.276 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.0 m -138.71 166.12 25.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.148 . . . . 0.0 108.285 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 10.2 mmmt -91.23 157.44 17.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.135 . . . . 0.0 109.263 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 21.8 mtpt -90.05 -164.63 1.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 2.0 mp -54.59 -40.87 69.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 109.268 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.419 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 40.3 t -99.63 133.82 21.55 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.419 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.4 Cg_endo -74.98 55.37 3.92 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.485 1.782 . . . . 0.0 110.993 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.0 mt -141.24 -46.17 0.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.305 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.6 m-85 -99.63 135.05 41.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 111.002 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.3 p -130.2 150.3 51.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.447 1.092 . . . . 0.0 110.004 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.1 tmtt? -143.31 149.45 37.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 109.333 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.736 HG23 ' O ' ' A' ' 1' ' ' LEU . 38.2 m -89.0 131.92 34.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 110.396 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 8.3 m -63.43 132.74 95.25 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 108.333 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -178.61 4.29 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.485 1.781 . . . . 0.0 111.018 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -58.93 131.09 49.97 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.297 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.19 -41.05 2.33 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.513 1.133 . . . . 0.0 111.002 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 77.9 mttt -108.87 129.84 55.41 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.489 0.758 . . . . 0.0 109.304 179.942 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 98.4 m-20 -142.17 25.74 1.89 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.299 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 61.4 mt -132.02 159.92 37.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.941 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 5.3 m -114.73 113.76 24.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 108.287 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.592 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -95.66 147.14 23.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.123 . . . . 0.0 111.023 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.2 tmmt? -139.94 133.8 30.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.459 ' HG2' ' CG2' ' A' ' 49' ' ' VAL . 1.7 tmt? -112.32 126.41 55.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.128 . . . . 0.0 110.989 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.443 ' HA ' HG23 ' A' ' 34' ' ' VAL . 28.1 p90 -142.67 172.36 12.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 110.979 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.443 ' O ' ' N ' ' A' ' 28' ' ' ALA . 2.7 mpp? -96.42 132.48 41.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.557 1.161 . . . . 0.0 110.996 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.647 HG11 ' O ' ' A' ' 47' ' ' LEU . 13.1 p -66.52 72.57 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 0.0 109.251 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -166.96 -42.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.271 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.77 77.35 38.71 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.428 1.08 . . . . 0.0 109.307 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 57.78 4.69 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.551 1.816 . . . . 0.0 110.976 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 68.7 t60 -150.33 -46.1 0.13 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.586 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 63.1 t -99.75 116.71 64.57 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.283 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . 0.461 ' HG3' ' NH2' ' A' ' 36' ' ' ARG . 18.3 Cg_endo -74.97 175.3 11.42 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.53 1.805 . . . . 0.0 111.003 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.443 HG23 ' HA ' ' A' ' 25' ' ' PHE . 23.1 t -122.83 -53.58 2.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 109.271 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.404 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 22.0 mttt -128.66 157.46 41.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.546 1.154 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.461 ' NH2' ' HG3' ' A' ' 33' ' ' PRO . 43.7 mtt180 -150.78 124.13 8.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.322 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.56 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -154.97 -171.65 21.89 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.482 1.114 . . . . 0.0 110.984 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 34.6 m -101.44 162.07 13.17 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.0 tt -162.98 163.16 0.88 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.454 1.096 . . . . 0.0 109.266 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 5.7 p-10 -109.04 -55.34 2.42 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.462 1.101 . . . . 0.0 109.273 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.5 p -105.42 124.62 60.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 8.3 t -72.15 119.0 72.16 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.107 . . . . 0.0 108.281 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 177.17 8.95 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.531 1.806 . . . . 0.0 111.032 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 56.8 tttt -81.58 166.5 20.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.9 m -110.12 155.49 21.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.007 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 52.4 p -114.93 -177.33 3.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 109.997 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.647 ' O ' HG11 ' A' ' 27' ' ' VAL . 64.0 mt -85.03 -20.7 30.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.276 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . 0.493 ' O ' HG12 ' A' ' 27' ' ' VAL . 58.6 tp -91.7 -66.24 0.94 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.115 . . . . 0.0 109.296 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.459 ' CG2' ' HG2' ' A' ' 24' ' ' MET . 3.4 p -100.7 155.29 4.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 46.0 mtpt -133.01 133.11 42.68 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 85.7 m-85 -114.91 109.42 18.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 111.008 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 12.7 t -105.73 131.46 55.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.145 . . . . 0.0 109.314 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 8.9 m -113.87 147.29 38.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 108.31 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.5 p -139.31 143.49 37.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.137 . . . . 0.0 108.335 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.0 p-10 -102.02 46.27 0.94 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.301 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.18 149.79 52.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 110.393 -179.952 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.408 ' O ' ' C ' ' A' ' 58' ' ' LYS . 21.3 m-20 -67.33 142.68 56.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 57' ' ' ASP . 6.3 ptmm? 39.41 54.21 2.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.338 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 30.6 p -100.36 -41.78 6.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 108.336 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 44.0 p-10 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 109.337 179.962 . . . . . . . . 0 0 . 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 . . . . . 0.619 ' O ' HG23 ' A' ' 13' ' ' THR . 37.3 mt . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -112.66 135.03 53.86 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -137.89 176.06 9.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.138 . . . . 0.0 108.311 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 21.2 mtpp -92.43 152.13 19.87 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.544 ' O ' ' NH1' ' A' ' 36' ' ' ARG . 3.3 mtpm? -90.08 -170.14 2.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.133 . . . . 0.0 109.311 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.845 ' O ' ' NH1' ' A' ' 36' ' ' ARG . 5.2 mp -49.83 -40.84 43.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.125 . . . . 0.0 109.354 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 53.4 t -99.82 131.32 24.75 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.535 1.147 . . . . 0.0 109.34 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.456 ' HD3' HH22 ' A' ' 36' ' ' ARG . 18.3 Cg_endo -74.98 58.79 4.99 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.509 1.794 . . . . 0.0 111.028 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.2 mt -144.3 -46.52 0.26 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.343 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 29.6 m-85 -99.83 139.06 36.04 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 0.0 111.0 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -122.64 150.4 42.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.967 -179.949 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 71.5 mttt -146.53 150.45 35.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.105 . . . . 0.0 109.286 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.619 HG23 ' O ' ' A' ' 1' ' ' LEU . 60.7 m -99.49 124.68 44.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 0.0 110.43 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 5.7 m -54.75 117.77 14.88 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 0.0 108.356 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -175.72 2.5 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.521 1.8 . . . . 0.0 111.017 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -52.31 131.28 32.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.117 . . . . 0.0 109.332 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 113.99 -43.07 1.78 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 2.2 mptp? -111.96 132.37 54.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 0.783 . . . . 0.0 109.35 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 5.5 m120 -139.2 14.76 2.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.57 1.168 . . . . 0.0 109.289 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 79.3 mt -129.72 160.23 34.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.292 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 83.1 m -114.31 131.1 56.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.529 1.143 . . . . 0.0 108.265 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.616 ' C ' ' CD1' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -111.95 146.54 37.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 110.985 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 12.1 ptmt -137.85 139.62 40.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 109.294 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.439 ' HG3' ' CZ ' ' A' ' 51' ' ' TYR . 4.8 ttp -116.94 128.05 54.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 111.004 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.576 ' CZ ' ' HB3' ' A' ' 33' ' ' PRO . 13.0 m-85 -128.83 155.3 45.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 111.006 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.745 ' SD ' HG21 ' A' ' 34' ' ' VAL . 1.9 mpp? -99.89 135.28 41.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.569 1.168 . . . . 0.0 111.019 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.527 ' O ' HG12 ' A' ' 27' ' ' VAL . 56.1 t -66.1 73.58 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.09 -42.37 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -126.37 73.18 73.04 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.299 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 58.49 4.9 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.451 1.764 . . . . 0.0 110.977 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 71.9 t60 -151.87 -45.78 0.11 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 109.592 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 46.9 t -99.76 133.66 21.59 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.556 1.16 . . . . 0.0 109.25 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . 0.576 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 18.4 Cg_endo -75.02 156.0 42.86 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.49 1.784 . . . . 0.0 110.99 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.745 HG21 ' SD ' ' A' ' 26' ' ' MET . 40.3 t -108.62 -61.69 2.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.295 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.418 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 28.3 mttt -120.67 158.9 26.44 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.845 ' NH1' ' O ' ' A' ' 6' ' ' LEU . 8.0 mtt85 -154.59 127.67 8.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 110.251 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.563 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -159.29 -172.47 26.46 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.533 1.145 . . . . 0.0 111.004 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 43.5 m -102.45 164.21 11.79 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.329 -0.989 . . . . 0.0 108.329 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.0 tt -161.23 165.41 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.306 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 4.0 p-10 -106.36 -55.53 2.31 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.0 p -107.74 136.68 42.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 7.9 t -75.64 114.43 36.35 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.539 1.149 . . . . 0.0 108.314 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -177.32 3.39 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.45 1.763 . . . . 0.0 110.998 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 24.5 ttpt -89.78 167.63 12.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.091 . . . . 0.0 109.339 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.5 m -105.94 166.91 10.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.989 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.9 p -128.5 -178.75 4.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 0.0 109.965 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.6 mt -85.32 -19.0 32.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.485 1.115 . . . . 0.0 109.305 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 48.5 tp -90.87 -63.89 1.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.303 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 13.2 m -106.98 152.65 8.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 37.7 ttmt -125.41 119.02 27.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . 0.439 ' CZ ' ' HG3' ' A' ' 24' ' ' MET . 10.8 m-85 -102.54 111.61 24.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.981 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 89.4 t -111.7 132.28 60.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.259 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 5.5 m -107.36 152.2 24.48 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.491 1.12 . . . . 0.0 108.293 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -146.78 142.14 27.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 108.298 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 5.6 p30 -103.38 48.93 0.84 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.286 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.65 146.73 51.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 110.401 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 18.9 m-20 -64.57 140.83 58.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 109.342 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 4.6 mtmp? 42.06 56.95 3.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 21.2 p -100.07 -46.14 5.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 108.325 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 46.2 p-10 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.269 -179.98 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' HOH . . . . . 0.484 ' O ' ' CG2' ' A' ' 34' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 4.6 mp . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.36 -0.607 . . . . 0.0 109.36 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 17.5 ptpt -128.89 131.14 47.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.292 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.451 ' SG ' ' OD1' ' A' ' 60' ' ' ASN . 3.4 m -138.38 178.08 7.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 0.0 108.292 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 56.3 mmtt -98.0 158.66 15.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.433 1.083 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 15.6 mtpt -94.14 -163.56 1.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 0.0 109.282 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 7.2 mp -50.21 -46.76 54.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.266 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.553 ' CG1' HD12 ' A' ' 9' ' ' LEU . 95.9 t -99.78 136.7 20.18 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.42 ' HD2' HG13 ' A' ' 7' ' ' VAL . 18.2 Cg_endo -74.97 59.27 5.12 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.445 1.76 . . . . 0.0 111.005 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.553 HD12 ' CG1' ' A' ' 7' ' ' VAL . 7.9 mt -141.98 -47.2 0.36 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 109.262 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 47.1 m-85 -99.92 135.5 41.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.968 -179.945 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 p -116.59 149.1 40.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 110.007 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 33.1 ttmt -130.69 151.59 50.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.115 . . . . 0.0 109.268 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 89.1 m -105.12 119.44 39.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 110.331 -179.936 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 56.1 m -55.64 111.39 3.06 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 108.31 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 174.67 12.38 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.497 1.788 . . . . 0.0 110.983 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -47.86 133.04 14.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 109.324 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.92 -41.52 2.2 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.484 1.115 . . . . 0.0 111.022 -179.931 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 77.1 mttt -111.88 140.59 46.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 0.765 . . . . 0.0 109.304 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 41.8 m-80 -145.99 18.7 1.43 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.262 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 33.6 mt -130.02 164.2 24.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.282 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 88.6 m -118.79 127.65 53.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 108.279 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.632 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -107.24 145.16 33.03 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.48 1.112 . . . . 0.0 111.032 179.96 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.509 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 0.0 OUTLIER -136.34 136.02 39.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.282 -179.949 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -115.79 125.36 52.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 0.0 111.024 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.578 ' CD1' ' HA ' ' A' ' 33' ' ' PRO . 13.1 m-85 -132.66 164.85 25.8 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 110.977 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.721 ' SD ' HG21 ' A' ' 34' ' ' VAL . 2.0 mpp? -99.0 140.56 32.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 110.988 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.668 HG13 ' O ' ' A' ' 27' ' ' VAL . 10.2 p -67.17 72.26 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 109.281 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -169.41 -42.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.107 . . . . 0.0 109.326 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -132.49 97.39 17.7 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -18.94 18.25 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.54 1.811 . . . . 0.0 110.959 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 77.3 t60 -99.11 23.93 8.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.63 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 54.3 t -134.37 103.57 11.41 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . 0.578 ' HA ' ' CD1' ' A' ' 25' ' ' PHE . 18.2 Cg_endo -75.03 137.05 21.15 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.528 1.804 . . . . 0.0 110.951 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.721 HG21 ' SD ' ' A' ' 26' ' ' MET . 14.7 t -103.56 -59.69 3.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.09 . . . . 0.0 109.292 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.455 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 2.6 mttt -127.89 162.81 25.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.455 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 9.3 mtm180 -159.68 133.29 7.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 110.328 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.543 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -163.85 -171.13 29.71 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.511 1.132 . . . . 0.0 111.003 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 34.7 m -99.42 163.57 12.47 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.304 -0.999 . . . . 0.0 108.304 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.9 tt -163.03 160.31 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 7.0 t0 -106.26 -47.17 3.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.261 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 4.8 m -109.05 132.66 56.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.547 1.154 . . . . 0.0 109.296 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 37.2 t -80.98 117.73 69.32 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.097 . . . . 0.0 108.28 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -179.64 5.18 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.512 1.796 . . . . 0.0 111.0 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.7 ttmm -92.01 165.92 12.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.315 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 11.4 m -106.55 162.88 13.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 110.009 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 89.4 p -128.34 -179.17 4.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.017 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.8 mp -83.15 -12.05 57.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.353 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 2.2 tt -95.95 -69.46 0.75 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 9.1 t -99.49 149.36 5.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.083 . . . . 0.0 109.333 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 13.9 tptm -121.99 115.73 23.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.327 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 10.7 m-85 -105.66 114.52 28.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.145 . . . . 0.0 110.961 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 61.4 t -110.34 138.74 36.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.56 1.163 . . . . 0.0 109.324 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.7 m -118.16 149.62 40.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.467 1.104 . . . . 0.0 108.34 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.3 p -149.09 144.6 26.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 108.291 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 6.3 p30 -105.27 47.73 0.86 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 109.327 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -131.27 152.1 50.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.145 . . . . 0.0 110.408 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 28.4 m-20 -68.91 141.84 54.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.561 1.163 . . . . 0.0 109.271 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 24.1 pttm 42.15 52.48 4.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.15 . . . . 0.0 109.27 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 17.4 p -98.26 -45.53 6.15 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.48 1.113 . . . . 0.0 108.328 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.451 ' OD1' ' SG ' ' A' ' 3' ' ' CYS . 43.7 p-10 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.547 1.154 . . . . 0.0 109.329 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' HOH . . . . . 0.536 ' O ' ' CG2' ' A' ' 34' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' LEU . . . . . . . . . . . . . 2.3 mp . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.333 -0.618 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 96.7 mttt -122.58 127.2 49.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 109.304 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 4.6 m -129.42 161.85 29.41 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.127 . . . . 0.0 108.286 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 30.9 mmtt -91.71 159.05 16.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.297 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.0 mtpm? -89.89 -163.27 0.98 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.124 . . . . 0.0 109.295 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.7 mp -53.64 -40.52 65.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 0.0 109.333 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.416 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 65.5 t -100.06 132.89 22.04 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.262 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.416 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.2 Cg_endo -75.1 60.15 5.44 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.534 1.807 . . . . 0.0 110.962 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.9 mt -144.4 -46.22 0.25 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.102 . . . . 0.0 109.318 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 16.3 m-85 -99.36 136.68 38.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 111.003 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 p -131.89 149.95 52.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 110.006 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -140.93 160.93 39.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 32.8 m -90.63 123.64 34.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 110.425 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 35.5 m -56.34 126.94 70.31 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 108.283 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.408 ' O ' ' C ' ' A' ' 16' ' ' ALA . 18.3 Cg_endo -75.03 160.99 39.39 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.469 1.773 . . . . 0.0 110.985 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.408 ' C ' ' O ' ' A' ' 15' ' ' PRO . . . -40.02 130.57 2.07 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.415 ' O ' ' HB3' ' A' ' 40' ' ' ASP . . . 116.39 -43.71 1.6 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.549 1.156 . . . . 0.0 111.032 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 45.1 mttp -104.79 133.43 49.63 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 0.756 . . . . 0.0 109.317 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 14.2 m-80 -139.25 13.97 2.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 65.0 mt -132.69 162.87 30.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.278 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 7.6 m -113.95 111.79 22.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 108.327 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.577 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -93.0 138.14 31.74 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 110.996 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 37.9 ttpt -125.96 137.17 53.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.303 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -115.62 125.93 53.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.966 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.604 ' CE1' ' HA ' ' A' ' 33' ' ' PRO . 0.4 OUTLIER -133.8 147.8 51.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 111.05 179.966 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.792 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -97.93 129.45 44.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 110.987 -179.961 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.463 ' O ' HG12 ' A' ' 27' ' ' VAL . 69.3 t -66.0 72.97 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 0.0 109.311 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.469 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -166.29 -42.43 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 0.0 109.244 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -124.73 74.65 64.23 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.318 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 57.14 4.46 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.473 1.775 . . . . 0.0 111.011 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 18.5 t-80 -150.48 -46.3 0.12 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 109.64 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.517 ' O ' ' CE2' ' A' ' 25' ' ' PHE . 42.8 t -99.85 135.49 20.46 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . 0.604 ' HA ' ' CE1' ' A' ' 25' ' ' PHE . 18.4 Cg_endo -74.97 154.16 42.45 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.526 1.803 . . . . 0.0 111.012 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.792 HG21 ' SD ' ' A' ' 26' ' ' MET . 36.4 t -102.14 -60.27 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.334 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.501 ' O ' ' CG ' ' A' ' 36' ' ' ARG . 5.9 mttm -134.83 164.8 26.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.501 ' CG ' ' O ' ' A' ' 35' ' ' LYS . 69.3 mtt180 -160.98 120.89 2.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 110.304 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.473 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -155.37 -168.4 18.43 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.506 1.129 . . . . 0.0 110.981 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 92.2 m -103.06 162.96 12.51 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.337 -0.986 . . . . 0.0 108.337 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 2.9 tt -158.26 168.24 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.152 . . . . 0.0 109.312 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . 0.415 ' HB3' ' O ' ' A' ' 17' ' ' GLY . 0.0 OUTLIER -105.18 -59.76 1.71 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.7 m -109.25 130.55 62.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.546 1.154 . . . . 0.0 109.329 179.944 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 12.5 t -63.83 120.34 62.61 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 108.29 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 178.09 7.72 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.528 1.804 . . . . 0.0 110.974 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 73.0 tttt -88.47 161.51 16.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 109.255 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 4.6 m -103.13 163.63 12.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.019 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 4.1 p -125.31 -178.04 4.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.001 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.4 mt -85.03 -19.37 32.09 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.334 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 38.8 tp -90.49 -65.85 0.98 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.431 1.082 . . . . 0.0 109.28 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 7.4 m -102.25 156.56 4.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 109.262 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 39.2 ttmt -130.38 128.12 40.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 0.0 109.292 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 71.0 m-85 -111.98 126.71 55.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 111.037 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 58.4 t -122.7 124.4 70.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.105 . . . . 0.0 109.305 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.9 m -105.39 141.24 37.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 0.0 108.294 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -140.63 142.95 34.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 108.32 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 30.8 p-10 -98.09 46.11 1.01 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 109.326 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -127.87 154.77 45.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.452 1.095 . . . . 0.0 110.395 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.406 ' O ' ' C ' ' A' ' 58' ' ' LYS . 27.6 m-20 -71.89 142.39 49.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.147 . . . . 0.0 109.344 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 57' ' ' ASP . 18.6 ptmt 40.27 50.33 2.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.327 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 16.0 p -100.36 -39.56 7.93 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 108.33 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 32.6 p-10 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.984 . . . . . . . . 0 0 . 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 . . . . . 0.429 ' O ' HG23 ' A' ' 13' ' ' THR . 1.5 tp . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -130.56 119.81 23.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 109.265 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -124.46 177.89 5.68 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 108.286 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 57.2 mmtt -94.81 159.81 14.88 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 29.5 mtpt -100.21 -163.81 1.06 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.519 1.137 . . . . 0.0 109.301 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 6.6 mp -51.27 -43.73 61.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.401 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 37.0 t -99.47 133.31 22.02 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.301 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.401 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.3 Cg_endo -74.95 54.85 3.74 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.483 1.78 . . . . 0.0 111.07 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.8 mt -142.11 -45.34 0.34 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 109.317 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 28.0 m-85 -99.24 135.01 41.27 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 1.152 . . . . 0.0 110.996 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.8 p -117.62 149.24 41.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 110.002 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 48.1 tttp -130.29 140.42 50.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.429 HG23 ' O ' ' A' ' 1' ' ' LEU . 24.3 m -96.82 119.99 36.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 110.371 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 5.6 m -58.03 114.93 9.6 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 108.27 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -176.25 2.78 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.471 1.774 . . . . 0.0 111.05 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -54.82 132.33 45.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.13 -40.68 2.45 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.492 1.12 . . . . 0.0 111.031 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 77.7 mttt -111.98 136.31 51.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 0.758 . . . . 0.0 109.275 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 41.1 m-80 -144.52 20.84 1.69 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 109.294 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 57.1 mt -130.1 164.02 25.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.32 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 98.1 m -118.25 124.35 47.65 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 108.346 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.55 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -106.88 147.96 29.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 111.01 -179.978 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 3.4 pttt -139.83 134.52 31.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.26 -179.949 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 6.5 ttp -110.48 127.15 55.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.454 1.096 . . . . 0.0 111.012 179.941 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.627 ' CZ ' ' HB3' ' A' ' 33' ' ' PRO . 11.3 m-85 -126.0 169.32 12.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 111.015 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.727 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -113.27 132.73 55.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.431 1.082 . . . . 0.0 110.997 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.7 HG13 ' O ' ' A' ' 27' ' ' VAL . 8.3 p -66.31 74.16 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.272 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -170.24 -41.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 109.224 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -124.71 75.13 64.42 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 109.262 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 58.08 4.79 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.468 1.773 . . . . 0.0 111.004 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 15.9 t-80 -152.38 -47.14 0.1 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.472 1.108 . . . . 0.0 109.612 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 39.6 t -100.69 132.85 21.69 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 109.298 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . 0.627 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 18.3 Cg_endo -75.02 169.98 21.44 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.488 1.783 . . . . 0.0 110.948 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.727 HG21 ' SD ' ' A' ' 26' ' ' MET . 61.5 t -118.17 -56.89 3.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.116 . . . . 0.0 109.274 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.0 mttm -129.22 160.06 34.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 1.101 . . . . 0.0 109.312 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 23.5 mtm180 -152.87 130.48 11.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 110.323 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.504 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.28 -173.41 30.93 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.481 1.113 . . . . 0.0 110.982 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 39.3 m -99.84 163.34 12.5 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.4 tt -162.2 161.88 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 109.334 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 3.6 p-10 -104.57 -54.29 2.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 109.281 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.0 p -105.5 132.46 52.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.342 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 31.2 t -79.57 119.0 75.43 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 108.257 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 177.95 7.88 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.517 1.799 . . . . 0.0 111.014 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 29.6 ttmt -90.37 155.97 18.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 109.3 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 40.5 m -93.33 160.24 14.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.992 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 60.6 p -125.76 -176.77 3.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.96 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.1 mt -85.5 -15.7 41.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 55.9 tp -93.33 -68.99 0.77 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -97.13 155.97 3.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.125 . . . . 0.0 109.329 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 38.9 ttpt -125.63 113.84 17.91 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.54 1.15 . . . . 0.0 109.296 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 23.3 m-85 -99.76 113.23 25.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 111.033 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 62.6 t -112.53 131.95 62.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.118 . . . . 0.0 109.283 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.7 m -116.58 148.24 41.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 0.0 108.322 179.916 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -144.6 142.43 30.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.454 1.097 . . . . 0.0 108.331 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 33.3 p-10 -102.61 46.94 0.9 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.295 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -131.68 146.73 52.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 110.372 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 6.6 m-20 -65.07 139.38 58.72 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.148 . . . . 0.0 109.339 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 43.31 57.55 3.77 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 1.152 . . . . 0.0 109.286 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 22.6 p -99.81 -46.58 5.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 108.287 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 -179.975 . . . . . . . . 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 . . . . . . . . . . . . . 1.2 mp . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 64.8 pttt -134.99 146.23 48.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.317 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.8 m -140.06 167.97 20.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 108.285 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 93.4 mttt -96.6 153.32 17.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.3 mtmp? -94.71 -168.57 1.85 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.287 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.5 mp -49.05 -28.56 4.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.564 HG12 ' H ' ' A' ' 9' ' ' LEU . 53.2 t -102.43 129.89 25.18 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 -15.09 21.19 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.476 1.777 . . . . 0.0 111.022 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.564 ' H ' HG12 ' A' ' 7' ' ' VAL . 25.4 mt -90.64 5.13 49.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 0.0 109.302 -179.937 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -133.82 135.4 43.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 0.0 111.028 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.7 p -134.19 150.88 51.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 1.161 . . . . 0.0 109.996 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.5 mmtt -148.21 140.46 24.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 62.7 m -82.38 135.97 35.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 110.403 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 9.6 m -70.71 133.35 86.61 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 108.29 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 176.76 9.5 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.455 1.766 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -56.59 129.63 41.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.327 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.49 -42.95 1.8 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.526 1.141 . . . . 0.0 111.009 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 3.9 mptt -102.02 122.38 43.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 0.77 . . . . 0.0 109.265 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 78.9 m-20 -134.48 23.26 3.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.571 1.169 . . . . 0.0 109.271 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 45.7 mt -134.2 160.03 39.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 7.7 m -115.28 118.41 33.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.452 1.095 . . . . 0.0 108.331 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.57 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -100.98 146.93 26.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 111.014 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.83 135.96 33.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 109.292 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 10.4 ttm -113.27 123.3 49.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 111.004 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.639 ' CZ ' ' HB2' ' A' ' 50' ' ' LYS . 18.9 p90 -135.77 160.03 39.81 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 110.97 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.483 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -90.27 133.13 35.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 110.989 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.699 HG13 ' O ' ' A' ' 27' ' ' VAL . 8.0 p -66.21 74.0 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 109.247 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -168.41 -42.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.261 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.95 77.43 40.46 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 55.45 3.97 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.516 1.798 . . . . 0.0 110.98 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 63.3 t60 -148.69 -47.79 0.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.103 . . . . 0.0 109.568 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 54.6 t -99.9 120.94 55.8 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.431 1.082 . . . . 0.0 109.313 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 175.02 11.79 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.482 1.78 . . . . 0.0 110.975 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.483 HG21 ' SD ' ' A' ' 26' ' ' MET . 26.1 t -121.59 -54.44 3.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 109.29 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 16.4 mttt -127.35 157.75 39.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.489 1.118 . . . . 0.0 109.29 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 46.0 mtm180 -152.05 121.89 7.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.335 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.519 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -153.63 -173.0 22.32 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.478 1.111 . . . . 0.0 110.996 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 65.6 m -100.87 164.26 11.92 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.7 tt -163.26 166.82 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.14 . . . . 0.0 109.285 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 2.7 p-10 -110.35 -56.74 2.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.281 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.3 p -104.89 124.88 59.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 109.281 -179.937 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 36.6 t -69.84 119.02 68.69 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 108.29 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.08 176.96 9.24 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.486 1.782 . . . . 0.0 111.011 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 80.5 tttt -87.52 154.84 20.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.1 m -94.97 163.91 13.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 109.979 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 60.3 p -122.93 -177.34 3.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 110.02 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.8 mt -85.25 -16.68 39.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 109.354 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . 0.444 ' O ' HG12 ' A' ' 27' ' ' VAL . 30.6 tp -92.2 -68.16 0.81 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.331 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 13.6 m -103.88 163.52 3.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.545 1.153 . . . . 0.0 109.266 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.639 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 40.3 mttp -136.8 129.27 30.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.345 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 86.6 m-85 -107.74 100.62 9.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.095 . . . . 0.0 111.057 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 11.6 t -90.27 129.35 41.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.14 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 3.8 m -114.19 145.27 41.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.501 1.126 . . . . 0.0 108.29 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.4 p -138.6 142.68 39.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.091 . . . . 0.0 108.283 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.1 p-10 -100.88 45.64 0.97 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.543 1.152 . . . . 0.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -135.29 152.32 51.38 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.532 1.145 . . . . 0.0 110.367 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.466 ' O ' ' HG2' ' A' ' 58' ' ' LYS . 17.2 m-20 -72.1 147.92 46.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.128 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . 0.466 ' HG2' ' O ' ' A' ' 57' ' ' ASP . 0.0 OUTLIER 39.0 47.29 1.23 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.551 1.157 . . . . 0.0 109.266 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 31.7 p -93.41 -47.57 6.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.127 . . . . 0.0 108.286 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 36.1 p-10 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.521 1.138 . . . . 0.0 109.307 -179.985 . . . . . . . . 0 0 . 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 . . . . . 0.401 HD12 HG23 ' A' ' 13' ' ' THR . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 12.1 ptpt -124.75 128.6 49.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.474 1.109 . . . . 0.0 109.325 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -139.68 177.98 7.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 108.278 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 48.5 mttp -100.88 154.25 18.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.301 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 9.4 mtpp -100.45 -162.56 0.95 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 0.0 109.316 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.1 mp -49.79 -30.27 9.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.254 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.479 HG12 ' H ' ' A' ' 9' ' ' LEU . 54.4 t -102.61 129.51 25.79 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 -18.31 18.95 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.549 1.815 . . . . 0.0 110.984 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.479 ' H ' HG12 ' A' ' 7' ' ' VAL . 32.9 mt -88.46 2.85 51.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.118 . . . . 0.0 109.316 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -133.63 135.72 44.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 111.021 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -130.61 150.3 51.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.99 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 38.0 tttm -138.18 166.09 25.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.551 1.157 . . . . 0.0 109.35 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.401 HG23 HD12 ' A' ' 1' ' ' LEU . 65.0 m -108.83 123.29 48.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 110.387 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 85.4 m -54.92 114.35 6.86 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 108.316 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 167.61 26.64 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.472 1.775 . . . . 0.0 110.999 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -44.77 137.38 4.01 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.465 1.103 . . . . 0.0 109.29 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 109.09 -38.13 3.48 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.454 1.096 . . . . 0.0 111.007 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 6.2 ptpt -125.06 131.54 53.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.514 0.773 . . . . 0.0 109.278 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 2.7 m120 -136.28 14.67 3.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.269 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 78.4 mt -118.68 161.47 20.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 75.0 m -115.61 124.47 51.05 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.127 . . . . 0.0 108.323 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.547 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.4 OUTLIER -107.74 145.99 32.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.989 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.6 ptpt -140.03 135.8 33.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.27 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 2.1 tmm? -114.79 126.31 54.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 110.998 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.537 ' CZ ' ' HB3' ' A' ' 50' ' ' LYS . 20.9 p90 -142.44 166.02 25.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 110.992 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.44 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.2 OUTLIER -89.68 132.26 35.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 111.04 179.958 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.56 HG11 ' O ' ' A' ' 47' ' ' LEU . 10.1 p -66.47 72.79 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.547 1.154 . . . . 0.0 109.319 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.44 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.23 -42.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.11 78.06 32.97 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.543 1.152 . . . . 0.0 109.312 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 58.16 4.78 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.506 1.792 . . . . 0.0 111.007 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 16.0 t-80 -151.62 -46.35 0.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.588 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.1 t -100.84 115.69 65.02 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.474 1.109 . . . . 0.0 109.344 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -179.52 5.07 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.48 1.779 . . . . 0.0 111.014 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 40.5 t -128.23 -51.32 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.558 1.161 . . . . 0.0 109.282 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.468 ' O ' ' HG3' ' A' ' 36' ' ' ARG . 3.9 mttm -126.86 156.79 40.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.327 179.942 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.468 ' HG3' ' O ' ' A' ' 35' ' ' LYS . 0.5 OUTLIER -153.88 127.47 8.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 0.0 110.312 179.985 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.468 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.16 -171.24 28.04 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.493 1.12 . . . . 0.0 110.988 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 58.1 m -99.83 163.58 12.4 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.302 -0.999 . . . . 0.0 108.302 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.8 tt -163.14 157.39 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 10.3 p-10 -99.34 -53.15 3.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 109.336 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.4 p -108.61 135.19 48.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 0.0 109.284 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 12.5 t -81.89 116.58 64.11 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 108.375 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 174.93 11.92 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.493 1.786 . . . . 0.0 111.029 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 27.2 tttp -81.7 170.43 15.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.4 m -109.83 164.33 12.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.437 1.086 . . . . 0.0 110.007 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 22.0 p -125.48 -177.78 4.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.451 1.094 . . . . 0.0 109.994 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.56 ' O ' HG11 ' A' ' 27' ' ' VAL . 7.8 mp -84.31 -15.26 47.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 0.0 109.302 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . 0.43 ' O ' HG12 ' A' ' 27' ' ' VAL . 49.4 tp -94.42 -68.09 0.82 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 3.8 m -104.2 159.47 5.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.277 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.537 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 28.1 ttmt -135.79 127.11 28.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.353 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 15.8 m-85 -108.4 103.67 12.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 111.036 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 18.2 t -99.35 132.01 45.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.286 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 10.4 m -113.73 143.08 45.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 108.297 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -136.57 146.58 46.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 108.329 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 14.0 p-10 -104.82 45.86 0.94 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.326 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 1.1 p -130.34 153.63 48.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.403 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 19.4 m-20 -72.65 144.12 47.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 67.8 mttm 42.99 50.74 5.36 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.319 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 11.7 p -94.56 -46.17 7.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.113 . . . . 0.0 108.273 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 41.3 p-10 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.267 -179.971 . . . . . . . . 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 . . . . . 0.583 HD13 ' OD1' ' A' ' 19' ' ' ASN . 26.5 mt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 61.5 pttt -135.62 134.74 39.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.306 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.6 m -128.76 169.47 14.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 108.296 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 45.1 mmtt -90.4 155.74 18.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 0.0 109.272 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.499 ' O ' ' NH1' ' A' ' 36' ' ' ARG . 31.6 mtmt -89.67 -169.68 2.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.1 mp -50.61 -36.82 36.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.105 . . . . 0.0 109.355 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.4 ' HA ' ' HD3' ' A' ' 8' ' ' PRO . 38.7 t -99.81 129.73 28.02 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.4 ' HD3' ' HA ' ' A' ' 7' ' ' VAL . 18.3 Cg_endo -75.01 57.03 4.44 Favored 'Trans proline' 0 C--N 1.361 1.206 0 O-C-N 124.486 1.782 . . . . 0.0 110.985 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 10.2 mt -144.7 -46.01 0.24 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.107 . . . . 0.0 109.286 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 30.3 m-85 -99.72 136.54 39.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 111.024 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 p -119.41 149.89 41.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.041 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 64.3 tttm -136.32 135.39 38.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 109.3 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 56.7 m -81.87 123.89 29.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.405 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.8 m -60.99 131.53 91.86 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 0.0 108.31 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 177.59 8.39 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.542 1.812 . . . . 0.0 110.971 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -56.07 132.04 49.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.283 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 112.33 -40.8 2.41 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.52 1.138 . . . . 0.0 110.993 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 49.8 mttp -104.25 135.81 45.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.558 0.799 . . . . 0.0 109.285 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . 0.583 ' OD1' HD13 ' A' ' 1' ' ' LEU . 95.0 m-20 -146.52 21.02 1.34 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 76.7 mt -130.17 163.42 26.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.152 . . . . 0.0 109.332 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 12.8 m -116.26 115.01 25.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 108.252 -179.916 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.623 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -96.39 143.88 27.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 111.012 179.96 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 30.1 ttpt -136.54 133.77 36.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.265 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -113.68 123.72 50.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 110.968 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.451 ' HA ' HG23 ' A' ' 34' ' ' VAL . 35.8 p90 -141.29 166.56 24.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 111.011 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.421 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.3 OUTLIER -89.65 130.87 35.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 111.011 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.622 HG11 ' O ' ' A' ' 47' ' ' LEU . 14.9 p -67.01 74.61 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.117 . . . . 0.0 109.327 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.421 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -170.39 -41.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -120.81 78.43 30.82 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.326 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 59.46 5.18 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.49 1.784 . . . . 0.0 111.042 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 66.0 t60 -152.69 -46.23 0.1 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 109.618 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 57.7 t -99.89 116.77 64.41 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 109.285 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . 0.422 ' CG ' ' HE ' ' A' ' 36' ' ' ARG . 18.3 Cg_endo -75.05 -178.05 3.91 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.459 1.768 . . . . 0.0 110.975 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.451 HG23 ' HA ' ' A' ' 25' ' ' PHE . 23.5 t -129.48 -56.44 1.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.13 . . . . 0.0 109.34 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.475 ' C ' ' HG2' ' A' ' 36' ' ' ARG . 4.7 mttt -128.19 150.07 50.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.499 ' NH1' ' O ' ' A' ' 5' ' ' LYS . 1.5 mtt85 -143.81 122.65 12.69 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 110.284 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.573 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -153.51 -168.68 17.6 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.501 1.126 . . . . 0.0 110.99 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 56.3 m -105.9 160.33 15.34 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.8 tt -158.2 167.31 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -109.48 -57.19 2.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 109.332 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.2 p -105.38 124.91 60.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 12.2 t -70.55 118.98 69.66 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.554 1.159 . . . . 0.0 108.313 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 179.21 6.31 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.486 1.782 . . . . 0.0 110.964 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.3 tttm -87.86 159.98 18.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.297 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.3 m -101.02 161.2 13.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.017 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 60.4 p -124.62 -177.41 3.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.992 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.622 ' O ' HG11 ' A' ' 27' ' ' VAL . 7.9 mp -84.95 -13.07 51.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.281 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . 0.611 ' O ' HG12 ' A' ' 27' ' ' VAL . 38.4 tp -93.53 -67.57 0.85 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -179.946 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 4.2 m -109.55 154.03 11.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.444 1.09 . . . . 0.0 109.272 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.431 ' HB2' ' CE2' ' A' ' 25' ' ' PHE . 8.7 mttp -126.7 130.79 51.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 0.0 109.269 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 11.5 m-85 -111.63 108.52 18.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.115 . . . . 0.0 110.994 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 10.9 t -101.98 132.31 48.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 9.6 m -115.31 141.37 48.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 108.323 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.2 p -134.69 143.41 47.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 108.252 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 32.1 p-10 -100.39 47.09 0.94 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 109.29 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -134.61 147.0 50.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 110.414 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 16.9 m-20 -66.37 142.87 57.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 57.9 pttt 39.9 54.7 2.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 109.301 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 30.9 p -100.26 -43.08 6.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.434 1.084 . . . . 0.0 108.237 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 41.9 p-10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.993 . . . . . . . . 0 0 . 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 . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 49.8 mttm -128.3 133.94 48.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.461 ' SG ' ' OD1' ' A' ' 60' ' ' ASN . 2.9 m -140.38 175.32 9.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 108.29 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 29.2 mtmm -98.89 156.29 16.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.105 . . . . 0.0 109.332 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.3 mtmp? -102.16 -163.96 1.05 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.306 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 6.3 mp -49.79 -29.56 8.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.12 . . . . 0.0 109.253 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.449 HG13 ' HD2' ' A' ' 8' ' ' PRO . 21.8 t -105.15 136.6 19.16 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.338 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.449 ' HD2' HG13 ' A' ' 7' ' ' VAL . 18.1 Cg_endo -75.05 -30.06 7.49 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.471 1.774 . . . . 0.0 110.971 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 61.2 mt -78.43 0.96 23.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -127.33 139.05 53.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.56 1.163 . . . . 0.0 110.981 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 p -137.44 150.07 47.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 109.993 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 48.0 tttm -137.7 166.15 24.65 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 17.8 m -107.94 134.12 51.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.128 . . . . 0.0 110.399 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 99.2 m -66.34 114.51 17.34 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 108.294 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 166.71 28.56 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.483 1.78 . . . . 0.0 111.011 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -46.83 131.89 11.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.105 . . . . 0.0 109.325 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.43 -41.87 2.07 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.513 1.133 . . . . 0.0 111.013 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 4.6 mptt -104.8 134.19 48.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 0.733 . . . . 0.0 109.324 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 34.3 m-80 -138.97 17.42 2.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 0.0 109.267 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 52.3 mt -134.44 159.34 41.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 -179.942 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.483 ' HB3' ' CG ' ' A' ' 60' ' ' ASN . 72.0 m -115.24 120.03 38.33 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.48 1.112 . . . . 0.0 108.296 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.58 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -100.22 145.56 27.92 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.546 1.154 . . . . 0.0 111.002 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 22.0 pttt -140.85 126.87 19.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 109.329 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 2.6 tmm? -105.32 123.88 48.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.107 . . . . 0.0 111.015 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.464 ' HA ' HG23 ' A' ' 34' ' ' VAL . 18.9 p90 -137.44 161.38 36.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 110.975 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.455 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -89.62 132.04 35.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 111.003 -179.994 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 84.1 t -65.78 73.95 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.287 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -167.66 -42.52 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.37 78.22 35.55 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 109.297 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 55.21 3.89 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.46 1.768 . . . . 0.0 110.969 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 63.7 t60 -148.92 -47.5 0.15 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.545 1.153 . . . . 0.0 109.622 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 61.5 t -99.85 118.04 62.45 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 176.51 9.83 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.484 1.781 . . . . 0.0 110.957 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.464 HG23 ' HA ' ' A' ' 25' ' ' PHE . 21.4 t -121.7 -59.94 2.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 7.0 mttp -122.0 156.16 34.04 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.521 1.138 . . . . 0.0 109.288 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . . . . . . . . . 75.8 mtm180 -150.92 128.23 11.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 0.0 110.306 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.484 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -160.57 -171.62 26.75 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.444 1.09 . . . . 0.0 110.998 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 62.0 m -100.12 165.31 11.57 Favored 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 108.285 -1.006 . . . . 0.0 108.285 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.3 tt -162.89 160.77 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 109.332 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 13.9 t0 -105.72 -48.04 3.74 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 109.277 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 9.1 p -119.26 127.77 75.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 3.7 t -68.52 119.96 72.07 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 108.276 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -179.7 5.25 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.435 1.755 . . . . 0.0 111.005 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 11.5 tttt -81.31 148.96 29.15 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.447 1.092 . . . . 0.0 109.315 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.6 m -97.62 154.45 17.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.1 . . . . 0.0 110.04 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 69.3 p -116.87 -179.24 3.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 110.043 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 67.3 mt -85.2 -20.48 30.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 1.3 tt -89.82 -65.14 1.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.311 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 11.5 m -108.09 133.88 51.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 109.304 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 38.4 mttp -112.67 127.96 56.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.247 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 14.5 m-85 -107.58 96.7 6.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 0.0 111.025 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 75.5 t -92.58 136.73 23.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 24.1 m -115.63 152.32 33.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 108.347 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.7 p -145.73 145.5 30.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.13 . . . . 0.0 108.321 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 39.2 p-10 -106.77 49.85 0.79 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -134.25 149.57 50.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.115 . . . . 0.0 110.354 -179.938 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 17.5 m-20 -66.09 141.36 58.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 0.0 109.278 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 61.8 mttp 40.13 56.22 2.58 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 109.325 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 24.7 p -100.57 -44.8 5.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 108.301 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.483 ' CG ' ' HB3' ' A' ' 21' ' ' CYS . 37.8 p-10 . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.485 1.116 . . . . 0.0 109.318 179.986 . . . . . . . . 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 . . . . . . . . . . . . . 3.6 mm? . . . . . 0 N--CA 1.452 -0.36 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.8 tptt -124.9 122.45 37.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 109.283 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -133.8 -176.74 4.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.14 . . . . 0.0 108.32 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 52.1 mmtt -106.61 165.08 11.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.327 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 25.8 mtmt -92.84 -165.14 1.28 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.304 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.472 ' H ' HD12 ' A' ' 6' ' ' LEU . 6.5 mp -54.09 -43.44 70.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.279 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.605 ' CG1' HD12 ' A' ' 9' ' ' LEU . 92.2 t -99.95 136.21 20.24 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 109.274 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . 0.416 ' HD2' HG13 ' A' ' 7' ' ' VAL . 18.4 Cg_endo -75.0 60.84 5.55 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.529 1.805 . . . . 0.0 110.99 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.605 HD12 ' CG1' ' A' ' 7' ' ' VAL . 7.7 mt -142.76 -46.83 0.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.249 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 70.5 m-85 -99.63 143.94 29.29 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 111.015 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.6 p -116.15 151.07 36.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 110.019 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 22.7 ttmt -130.64 148.1 52.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 34.6 m -104.52 123.18 47.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.1 . . . . 0.0 110.399 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 80.1 m -54.96 123.75 48.63 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 108.286 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -178.89 4.48 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.487 1.783 . . . . 0.0 111.0 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -62.43 131.82 50.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 110.3 -38.75 3.16 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.512 1.132 . . . . 0.0 111.023 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 2.7 mptt -96.84 133.96 40.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 0.75 . . . . 0.0 109.302 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 33.3 m-80 -137.78 12.25 2.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 50.1 mt -130.86 173.12 11.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 29.2 m -122.99 139.28 54.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 108.354 179.955 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.609 ' CE2' ' HA3' ' A' ' 37' ' ' GLY . 0.2 OUTLIER -120.67 146.46 46.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 110.978 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 17.2 pttt -137.74 126.12 23.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.14 . . . . 0.0 109.289 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 6.8 ttm -99.73 130.56 45.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.983 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.554 ' CZ ' ' HA ' ' A' ' 33' ' ' PRO . 9.6 m-85 -130.44 163.72 26.33 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.493 1.121 . . . . 0.0 111.023 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.554 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -105.31 131.7 52.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 110.965 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.64 HG22 ' O ' ' A' ' 48' ' ' LEU . 30.9 m -67.15 74.21 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.431 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -170.78 -41.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -125.1 74.72 67.21 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.327 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 64.67 6.08 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.499 1.789 . . . . 0.0 110.942 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 67.7 t60 -158.54 -44.75 0.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.62 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 60.5 t -99.84 132.31 23.13 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.283 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . 0.554 ' HA ' ' CZ ' ' A' ' 25' ' ' PHE . 18.2 Cg_endo -75.04 158.06 42.25 Favored 'Trans proline' 0 C--N 1.361 1.204 0 O-C-N 124.456 1.766 . . . . 0.0 111.003 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.554 HG21 ' SD ' ' A' ' 26' ' ' MET . 38.2 t -107.49 -62.09 2.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 109.27 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 2.7 mttm -127.5 160.31 31.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.45 ' CZ ' ' O ' ' A' ' 6' ' ' LEU . 0.0 OUTLIER -146.71 129.14 15.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 110.307 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.609 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -159.41 -177.76 32.79 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.532 1.145 . . . . 0.0 111.031 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 40.7 m -100.03 157.56 16.46 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.1 tt -151.13 166.93 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -110.04 -58.47 2.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.316 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.1 p -105.15 125.74 60.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 12.3 t -67.17 113.86 15.65 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 108.291 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 -179.07 4.64 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.472 1.775 . . . . 0.0 110.968 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 23.4 tttm -89.71 172.51 8.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.318 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 16.3 m -110.18 153.03 25.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 110.035 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 3.2 p -113.98 -179.65 3.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.107 . . . . 0.0 110.023 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.7 mt -85.29 -19.82 30.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.337 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . 0.64 ' O ' HG22 ' A' ' 27' ' ' VAL . 58.7 tp -89.75 -64.74 1.1 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 0.0 109.316 179.936 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 2.2 p -105.27 158.04 5.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.11 . . . . 0.0 109.254 -179.948 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.15 138.9 53.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.17 . . . . 0.0 109.287 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 10.4 m-85 -121.43 116.92 25.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 110.98 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 90.6 t -117.28 126.75 74.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.311 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 2.0 m -109.14 160.12 16.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 108.297 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -158.84 150.99 21.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 108.294 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 35.9 p-10 -105.01 49.79 0.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.548 1.155 . . . . 0.0 109.319 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -135.8 155.02 51.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.358 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 11.3 m-20 -73.65 145.5 45.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 109.303 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 44.32 44.94 7.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.304 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 3.7 p -93.63 -38.02 11.56 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 108.303 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 48.2 p-10 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 109.322 179.996 . . . . . . . . 0 0 . 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 . . . . . . . . . . . . . 4.2 mm? . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -131.57 135.89 47.36 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.268 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.8 m -138.12 176.35 8.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 0.0 108.247 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 54.7 mtmt -91.52 153.36 19.84 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.445 1.091 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 4.7 mtpt -91.4 -170.37 2.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.128 . . . . 0.0 109.296 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.3 mp -49.64 -42.91 46.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.536 1.147 . . . . 0.0 109.3 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 47.3 t -99.6 132.89 22.35 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.442 1.089 . . . . 0.0 109.291 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 57.41 4.55 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.549 1.815 . . . . 0.0 110.986 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.4 mt -143.53 -46.67 0.29 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 109.35 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.8 m-85 -100.9 136.59 40.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 0.0 110.977 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.2 p -116.33 150.34 37.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.101 . . . . 0.0 109.986 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 24.4 mttt -140.76 143.22 34.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.135 . . . . 0.0 109.299 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.1 m -92.4 131.55 37.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.522 1.139 . . . . 0.0 110.391 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 79.9 m -60.53 112.43 5.56 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 108.314 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 177.25 8.83 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.487 1.783 . . . . 0.0 111.008 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -50.05 132.75 23.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.281 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 113.07 -41.56 2.19 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.467 1.104 . . . . 0.0 110.981 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 5.0 mptt -110.12 137.16 48.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 0.778 . . . . 0.0 109.322 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 37.8 m-80 -140.63 14.75 2.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.316 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 28.1 mt -132.17 167.29 20.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 96.6 m -118.67 125.74 50.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.143 . . . . 0.0 108.298 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.625 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.2 OUTLIER -106.25 146.0 30.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 110.964 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -138.51 131.82 30.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.27 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 20.0 ttt -107.76 127.39 53.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.56 1.163 . . . . 0.0 111.015 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.645 ' CZ ' ' HB3' ' A' ' 33' ' ' PRO . 11.5 m-85 -127.43 171.01 11.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.109 . . . . 0.0 110.994 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.714 ' SD ' HG21 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -115.37 134.83 54.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 111.038 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.714 HG13 ' O ' ' A' ' 27' ' ' VAL . 7.2 p -67.87 74.98 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.267 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.401 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -171.78 -40.81 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.557 1.161 . . . . 0.0 109.304 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -125.33 74.2 67.93 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 56.1 4.13 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.541 1.811 . . . . 0.0 111.022 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 67.0 t60 -149.99 -47.06 0.13 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.441 1.088 . . . . 0.0 109.599 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.403 ' HA ' ' HD3' ' A' ' 33' ' ' PRO . 40.2 t -101.15 133.39 20.99 Favored Pre-proline 0 C--N 1.326 -0.436 0 O-C-N 124.465 1.103 . . . . 0.0 109.317 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . 0.645 ' HB3' ' CZ ' ' A' ' 25' ' ' PHE . 18.2 Cg_endo -74.99 173.21 14.89 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.487 1.783 . . . . 0.0 110.989 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.714 HG21 ' SD ' ' A' ' 26' ' ' MET . 59.0 t -121.82 -55.69 3.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.524 ' O ' ' HG3' ' A' ' 36' ' ' ARG . 16.9 mttt -129.73 159.71 35.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.29 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.552 ' HG2' ' NH1' ' A' ' 36' ' ' ARG . 0.3 OUTLIER -151.88 130.74 12.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 110.288 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.578 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -162.87 -173.81 32.02 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.43 1.081 . . . . 0.0 111.002 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 40.3 m -99.9 160.1 14.57 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.311 -0.996 . . . . 0.0 108.311 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 4.8 tt -156.07 163.54 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 109.254 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 17.9 t0 -105.74 -50.52 3.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.545 1.153 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 5.6 m -112.24 136.32 48.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.554 1.159 . . . . 0.0 109.341 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 29.4 t -82.83 116.16 62.53 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 108.262 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 177.86 8.05 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.523 1.802 . . . . 0.0 110.969 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 27.0 tptt -88.58 154.52 20.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 9.5 m -91.84 165.26 13.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.113 . . . . 0.0 110.032 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 6.4 p -129.87 -178.61 4.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 110.013 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.9 mt -84.87 -18.11 35.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.321 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 51.5 tp -90.58 -65.92 0.97 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.26 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 3.7 m -104.72 154.83 6.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.3 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . . . . . . . . . 4.8 tppt? -125.79 122.46 36.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 1.098 . . . . 0.0 109.311 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 11.3 m-85 -109.17 103.37 12.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 111.02 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 76.9 t -100.64 134.57 40.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 6.3 m -116.27 153.06 32.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 108.31 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.1 p -151.33 143.95 24.32 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.478 1.111 . . . . 0.0 108.3 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 6.0 p30 -104.8 47.43 0.87 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.274 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -130.95 149.83 52.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.358 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 18.8 m-20 -66.48 140.13 58.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 109.331 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 26.9 mtmm 43.01 55.06 4.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.288 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 18.4 p -100.05 -44.88 5.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 108.29 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 49.6 p-10 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.266 -179.965 . . . . . . . . 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 . . . . . . . . . . . . . 12.5 mt . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.8 ptpt -105.63 140.76 38.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 109.339 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.435 ' SG ' ' OD1' ' A' ' 60' ' ' ASN . 1.8 m -140.0 176.98 8.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 108.308 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 49.5 mttp -89.83 150.49 22.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 7.6 mtpt -94.28 -167.76 1.73 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.261 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.5 mt -49.62 -43.65 46.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.323 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 31.5 t -99.59 132.97 22.23 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 109.276 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.08 54.41 3.67 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.495 1.787 . . . . 0.0 110.992 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.7 mt -141.69 -45.9 0.36 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.266 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 47.6 m-85 -99.83 134.9 42.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.091 . . . . 0.0 111.007 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 p -121.47 149.81 42.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 110.027 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 29.5 mttp -139.1 162.33 35.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.264 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.4 m -111.2 121.68 45.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.476 1.11 . . . . 0.0 110.389 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 6.1 m -54.89 113.36 5.25 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 0.0 108.247 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 176.57 9.75 Favored 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.471 1.774 . . . . 0.0 110.974 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -44.22 131.73 6.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.242 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 114.94 -42.83 1.82 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.463 1.102 . . . . 0.0 111.011 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 16.3 mtmm -114.36 141.06 48.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 0.762 . . . . 0.0 109.329 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' ASN . . . . . . . . . . . . . 40.6 m-80 -146.75 19.36 1.3 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 56.7 mt -132.63 160.91 35.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 109.263 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 85.8 m -117.16 125.89 51.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 108.341 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.578 ' CD1' ' C ' ' A' ' 22' ' ' TYR . 0.3 OUTLIER -106.28 146.72 30.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 110.992 -179.978 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 36.7 pttt -140.85 131.26 25.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.125 . . . . 0.0 109.299 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 2.8 tmm? -109.57 125.99 53.11 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 111.033 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.517 ' CZ ' ' HB2' ' A' ' 50' ' ' LYS . 25.1 p90 -136.1 158.12 45.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.484 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER -89.76 133.92 34.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 110.98 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 99.1 t -65.7 72.44 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.471 1.107 . . . . 0.0 109.266 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.484 ' N ' ' O ' ' A' ' 26' ' ' MET . . . -165.22 -42.45 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.12 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -121.19 77.63 33.35 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.349 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 57.47 4.6 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.529 1.805 . . . . 0.0 111.036 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 55.4 t60 -152.01 -49.48 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 109.566 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 46.9 t -99.81 123.16 48.53 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 0.0 109.326 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 177.82 8.08 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.545 1.813 . . . . 0.0 110.953 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.472 HG21 ' SD ' ' A' ' 26' ' ' MET . 26.3 t -123.43 -56.94 2.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.098 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.458 ' C ' ' HG3' ' A' ' 36' ' ' ARG . 3.3 mttm -122.75 153.9 38.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' ARG . . . . . 0.458 ' HG3' ' C ' ' A' ' 35' ' ' LYS . 16.3 mtt180 -148.27 123.56 10.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.35 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.525 ' HA3' ' CE2' ' A' ' 22' ' ' TYR . . . -155.25 -173.8 24.39 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.493 1.12 . . . . 0.0 111.004 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' CYS . . . . . . . . . . . . . 31.8 m -99.79 165.61 11.5 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 2.9 tt -164.67 159.46 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.141 . . . . 0.0 109.32 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 8.5 p-10 -105.31 -52.5 2.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 6.2 p -110.67 124.91 67.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 7.1 t -67.45 117.02 43.05 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 108.277 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -179.58 5.14 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.454 1.765 . . . . 0.0 110.963 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 35.6 ttpt -84.25 156.07 22.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.249 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . . . . . . . . . 3.2 m -99.03 160.54 14.19 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 0.0 110.02 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 84.8 p -121.72 -179.96 4.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.113 . . . . 0.0 109.987 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 7.9 mp -84.99 -17.82 36.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 0.0 109.342 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 17.8 tp -90.25 -66.0 0.96 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 19.1 m -112.57 142.68 24.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 109.288 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' LYS . . . . . 0.517 ' HB2' ' CZ ' ' A' ' 25' ' ' PHE . 59.4 mttm -115.38 131.46 56.92 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' TYR . . . . . . . . . . . . . 86.1 m-85 -108.71 93.05 4.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 111.007 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' VAL . . . . . . . . . . . . . 6.2 t -89.95 132.29 35.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.105 . . . . 0.0 109.327 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' CYS . . . . . . . . . . . . . 8.0 m -111.28 152.76 26.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.56 1.163 . . . . 0.0 108.319 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' CYS . . . . . . . . . . . . . 1.3 p -146.03 144.53 30.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 108.309 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' ASN . . . . . . . . . . . . . 5.9 p30 -103.96 48.57 0.84 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -133.84 147.54 51.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 110.402 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 8.1 m-20 -65.25 140.94 58.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 3.2 mtpm? 41.01 56.12 3.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 27.7 p -100.27 -44.76 5.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 108.264 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.435 ' OD1' ' SG ' ' A' ' 3' ' ' CYS . 30.4 p-10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.1 . . . . 0.0 109.305 -179.99 . . . . . . . . 1 1 . 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_