data_1s05_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 1s05 _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig full ' A' A ' 1' ' ' GLN . . . . . . . . . . . . . 31.3 mt-30 . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.276 -0.268 . . . . 0.0 110.276 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.9 mp0 -44.9 -59.12 2.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.519 1.137 . . . . 0.0 110.322 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -120.17 88.88 3.02 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.579 ' CD1' ' CG ' ' A' ' 56' ' ' PRO . 0.5 OUTLIER -124.12 -50.59 1.8 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 109.272 -179.945 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.416 ' N ' ' HG ' ' A' ' 4' ' ' LEU . 7.5 p -50.63 -32.95 11.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.318 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 85.6 m-20 -81.61 -50.71 9.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . 0.471 ' HG3' ' N ' ' A' ' 8' ' ' THR . 0.0 OUTLIER -44.74 -37.85 4.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 109.306 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.471 ' N ' ' HG3' ' A' ' 7' ' ' LYS . 4.9 t -78.89 -45.46 20.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.409 1.068 . . . . 0.0 110.42 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.433 ' N ' HG22 ' A' ' 8' ' ' THR . 7.6 mm-40 -53.5 -47.83 69.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.243 -179.933 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.401 ' HG3' ' O ' ' A' ' 7' ' ' LYS . 0.0 OUTLIER -64.84 -40.62 95.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 109.279 179.96 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -58.17 -48.45 80.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 1.152 . . . . 0.0 109.279 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.403 ' SD ' ' OD1' ' A' ' 15' ' ' ASN . 36.3 tpp -75.75 -32.37 59.96 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.511 1.132 . . . . 0.0 111.02 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 21.7 tttt -70.93 -25.85 62.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 109.284 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -66.53 -30.11 70.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . 0.44 ' HA ' ' ND2' ' A' ' 18' ' ' ASN . 29.7 m120 -49.42 -40.83 37.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.299 179.945 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -81.85 -31.22 33.06 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.531 1.144 . . . . 0.0 111.022 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.453 ' CZ ' ' HB3' ' A' ' 17' ' ' ARG . 4.2 mtm105 -65.11 -36.66 85.0 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.456 0.739 . . . . 0.0 110.255 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . 0.44 ' ND2' ' HA ' ' A' ' 15' ' ' ASN . 3.4 p30 -81.16 -33.36 33.16 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.474 1.109 . . . . 0.0 109.336 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' MET . . . . . 0.461 ' O ' ' N ' ' A' ' 23' ' ' GLY . 2.7 ttt -73.41 -10.56 59.87 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.551 1.157 . . . . 0.0 111.022 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.3 ttp -39.47 -61.68 0.77 Allowed 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.438 1.086 . . . . 0.0 111.041 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.455 ' CG1' ' HE3' ' A' ' 30' ' ' LYS . 78.8 t -62.87 -48.05 89.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 109.318 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.487 ' HA ' ' CD1' ' A' ' 25' ' ' ILE . 1.2 tp -52.39 -27.3 15.18 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.48 1.113 . . . . 0.0 109.343 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . 0.461 ' N ' ' O ' ' A' ' 19' ' ' MET . . . -77.5 -60.08 2.91 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.499 1.125 . . . . 0.0 111.02 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.499 ' HB3' ' CD ' ' A' ' 30' ' ' LYS . . . -41.21 -54.89 2.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 0.726 . . . . 0.0 109.303 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.487 ' CD1' ' HA ' ' A' ' 22' ' ' LEU . 3.2 pt -59.24 -46.81 91.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.533 1.145 . . . . 0.0 109.304 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -53.95 -45.95 71.45 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.57 1.169 . . . . 0.0 109.354 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -70.04 -46.76 64.33 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.482 1.114 . . . . 0.0 109.338 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 133.52 45.85 0.11 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.493 1.121 . . . . 0.0 111.057 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . 0.549 ' O ' ' CD ' ' A' ' 30' ' ' LYS . 11.6 mm-40 -119.53 146.48 45.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 0.759 . . . . 0.0 110.273 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.549 ' CD ' ' O ' ' A' ' 29' ' ' GLU . 0.0 OUTLIER 55.92 145.43 0.04 OUTLIER Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 0.0 109.337 -179.947 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' PRO . . . . . 0.426 ' O ' ' O ' ' A' ' 32' ' ' TYR . 18.1 Cg_endo -75.06 49.78 2.36 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.546 1.814 . . . . 0.0 110.973 -179.937 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' TYR . . . . . 0.496 ' CE1' HD11 ' A' ' 106' ' ' LEU . 21.5 t80 54.7 163.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 111.002 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . 0.531 ' O ' ' CB ' ' A' ' 34' ' ' GLN . 0.8 OUTLIER -131.0 -59.53 0.99 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.558 1.161 . . . . 0.0 109.312 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' GLN . . . . . 0.531 ' CB ' ' O ' ' A' ' 33' ' ' ASP . 1.6 tt0 89.76 -52.95 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 110.375 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -71.85 -28.98 63.92 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.6 1.187 . . . . 0.0 109.279 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.455 ' HB3' ' CB ' ' A' ' 33' ' ' ASP . . . -73.83 -33.79 64.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.275 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . 0.573 ' O ' ' N ' ' A' ' 41' ' ' LEU . 3.3 t -80.24 -38.5 18.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.145 . . . . 0.0 109.344 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . 0.403 ' O ' ' HB3' ' A' ' 41' ' ' LEU . 0.2 OUTLIER -39.39 -56.23 1.62 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.44 1.087 . . . . 0.0 109.284 179.973 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.53 -60.35 3.84 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.137 . . . . 0.0 109.311 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -51.39 -19.69 1.46 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.428 1.08 . . . . 0.0 109.263 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' LEU . . . . . 0.573 ' N ' ' O ' ' A' ' 37' ' ' VAL . 8.9 tp -75.43 -63.07 1.36 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -59.13 -15.45 14.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.095 . . . . 0.0 109.238 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.77 -26.52 63.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 110.276 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' PHE . . . . . 0.529 ' CD2' ' HA ' ' A' ' 41' ' ' LEU . 48.2 m-85 -69.73 -32.52 71.12 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 0.0 111.032 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . 0.458 ' O ' ' N ' ' A' ' 48' ' ' ALA . 3.7 t0 -73.59 -63.44 1.2 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 0.0 109.315 179.932 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -44.31 -55.77 4.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.25 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.4 t -57.28 -24.82 57.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.135 . . . . 0.0 110.491 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.535 ' O ' ' CD1' ' A' ' 86' ' ' ILE . . . -95.58 21.28 8.47 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.512 1.133 . . . . 0.0 109.286 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 33.8 mmtp -129.97 -0.63 4.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 46.0 m-20 -134.37 1.82 3.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.579 ' N ' ' CD ' ' A' ' 52' ' ' PRO . 8.8 mt -81.24 -47.73 1.09 Allowed Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 0.0 109.288 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' PRO . . . . . 0.579 ' CD ' ' N ' ' A' ' 51' ' ' LEU . 18.6 Cg_endo -74.88 64.61 5.94 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.484 1.781 . . . . 0.0 111.015 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -166.99 -40.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.56 1.163 . . . . 0.0 109.34 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' LEU . . . . . 0.412 ' HG ' ' HG3' ' A' ' 7' ' ' LYS . 0.5 OUTLIER -88.08 59.83 5.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.137 . . . . 0.0 109.296 179.952 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' PHE . . . . . 0.451 ' N ' ' HD3' ' A' ' 56' ' ' PRO . 27.6 m-85 -141.72 61.07 12.4 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 111.014 179.926 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' PRO . . . . . 0.579 ' CG ' ' CD1' ' A' ' 4' ' ' LEU . 18.4 Cg_endo -74.98 175.21 11.53 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.494 1.786 . . . . 0.0 111.008 179.937 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.422 ' CG ' ' O ' ' A' ' 57' ' ' ASP . 7.5 t70 -85.71 9.62 15.82 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.414 1.072 . . . . 0.0 109.307 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -97.61 -1.19 44.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 109.968 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' VAL . . . . . . . . . . . . . 9.2 p -141.1 56.81 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.105 . . . . 0.0 109.321 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . 0.586 ' HD3' ' CE3' ' A' ' 76' ' ' TRP . 13.6 ttpp -122.18 -84.4 0.66 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.561 1.163 . . . . 0.0 109.274 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' GLY . . . . . 0.577 ' O ' ' CB ' ' A' ' 62' ' ' LEU . . . 174.03 159.77 21.06 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.512 1.132 . . . . 0.0 110.996 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . 0.577 ' CB ' ' O ' ' A' ' 61' ' ' GLY . 0.3 OUTLIER 93.33 9.83 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 0.78 . . . . 0.0 109.332 -179.955 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' LYS . . . . . 0.528 ' N ' ' CD ' ' A' ' 64' ' ' PRO . 0.0 OUTLIER 162.08 -51.06 0.0 OUTLIER Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' PRO . . . . . 0.528 ' CD ' ' N ' ' A' ' 63' ' ' LYS . 18.3 Cg_endo -75.04 -5.08 16.32 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.509 1.794 . . . . 0.0 110.999 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . 0.524 ' C ' ' CD1' ' A' ' 65' ' ' PHE . 3.9 p90 -57.09 145.24 31.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 111.023 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 62.4 m-20 -123.54 11.6 9.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.315 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 75.6 m 46.7 55.35 7.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.974 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -165.56 -52.44 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.539 1.15 . . . . 0.0 109.292 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' TYR . . . . . 0.461 ' CE2' ' O ' ' A' ' 60' ' ' LYS . 32.4 p90 -49.26 166.29 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.603 1.189 . . . . 0.0 110.983 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' SER . . . . . 0.478 ' O ' ' CAD' ' A' ' 130' ' ' HEM . 0.2 OUTLIER -146.05 69.5 1.21 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.943 -179.965 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 88.1 p -142.46 106.22 4.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.406 1.066 . . . . 0.0 110.04 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.2 t -50.98 149.22 6.66 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 110.014 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.99 0.56 8.76 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.582 1.833 . . . . 0.0 111.013 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' LYS . . . . . 0.466 ' CE ' ' HG3' ' A' ' 78' ' ' GLU . 3.1 tmtt? -80.77 -1.51 43.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.557 HG22 ' CD2' ' A' ' 82' ' ' PHE . 36.6 mt -79.5 -22.38 12.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.489 1.118 . . . . 0.0 109.311 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' TRP . . . . . 0.586 ' CE3' ' HD3' ' A' ' 60' ' ' LYS . 15.1 m-90 -82.84 -28.63 30.03 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' ALA . . . . . . . . . . . . . . . -84.15 -49.54 8.76 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.547 1.155 . . . . 0.0 109.312 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' GLU . . . . . 0.501 ' O ' ' N ' ' A' ' 82' ' ' PHE . 4.1 mm-40 -81.66 13.66 3.02 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 110.31 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' ARG . . . . . 0.548 ' HB3' ' CZ ' ' A' ' 79' ' ' ARG . 0.0 OUTLIER -36.53 -39.46 0.2 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.153 . . . . 0.0 110.26 -179.971 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -66.21 -65.34 0.69 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.562 1.164 . . . . 0.0 109.293 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.88 -30.7 66.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.6 1.188 . . . . 0.0 109.337 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' PHE . . . . . 0.557 ' CD2' HG22 ' A' ' 75' ' ' ILE . 16.5 t80 -59.39 -47.11 86.7 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.555 1.159 . . . . 0.0 110.994 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' ASP . . . . . 0.446 ' O ' ' N ' ' A' ' 87' ' ' ALA . 2.2 t70 -67.07 -59.96 3.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 36.5 m -46.86 -22.52 0.32 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.475 1.109 . . . . 0.0 110.354 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' GLU . . . . . 0.418 ' N ' ' C ' ' A' ' 83' ' ' ASP . 3.3 mm-40 -79.16 -49.22 12.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.563 1.164 . . . . 0.0 110.26 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' ILE . . . . . 0.535 ' CD1' ' O ' ' A' ' 48' ' ' ALA . 0.7 OUTLIER -81.22 -7.41 10.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.464 1.103 . . . . 0.0 109.328 179.942 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' A' ' 83' ' ' ASP . . . -73.61 -54.42 8.2 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.434 1.084 . . . . 0.0 109.266 -179.935 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 58.5 t0 -63.33 -35.17 79.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.584 1.178 . . . . 0.0 109.325 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' PHE . . . . . 0.482 ' CZ ' HMC3 ' A' ' 130' ' ' HEM . 77.3 t80 -51.35 -34.04 32.18 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.459 1.099 . . . . 0.0 110.982 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' ALA . . . . . 0.428 ' O ' ' CG1' ' A' ' 93' ' ' VAL . . . -79.79 -24.18 41.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 109.282 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 27.5 mmmt -80.43 -32.21 37.41 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.558 1.161 . . . . 0.0 109.281 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -63.73 -39.75 95.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.473 1.108 . . . . 0.0 109.339 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' VAL . . . . . 0.481 ' CG2' ' O ' ' A' ' 41' ' ' LEU . 7.3 p -70.87 -44.36 76.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.334 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 94' ' ' ASP . . . . . 0.443 ' N ' HG11 ' A' ' 93' ' ' VAL . 0.9 OUTLIER -50.04 -40.75 45.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 109.281 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . -80.31 -34.13 30.13 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.502 1.126 . . . . 0.0 111.015 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . 0.437 ' O ' ' N ' ' A' ' 100' ' ' ILE . . . -61.9 -31.09 71.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 0.764 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.0 -52.75 48.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.385 1.053 . . . . 0.0 109.262 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -79.55 -38.18 21.59 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.501 1.126 . . . . 0.0 110.987 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 99' ' ' LYS . . . . . 0.524 ' HZ1' ' N ' ' A' ' 99' ' ' LYS . 0.0 OUTLIER -60.99 -64.42 0.96 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 0.742 . . . . 0.0 109.321 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 100' ' ' ILE . . . . . 0.481 HD13 ' CD2' ' A' ' 106' ' ' LEU . 0.3 OUTLIER -39.27 147.26 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 101' ' ' LYS . . . . . 0.415 ' N ' HG22 ' A' ' 105' ' ' THR . 0.1 OUTLIER -171.5 -40.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 102' ' ' ASP . . . . . 0.408 ' O ' HG23 ' A' ' 105' ' ' THR . 3.1 t70 -132.4 -161.74 1.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 109.271 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 103' ' ' VAL . . . . . 0.466 ' HA ' ' CD1' ' A' ' 106' ' ' LEU . 40.0 t -89.04 -47.5 15.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 104' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -53.08 -29.62 31.36 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.429 1.081 . . . . 0.0 109.275 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 105' ' ' THR . . . . . 0.466 ' CG2' ' HA ' ' A' ' 100' ' ' ILE . 0.7 OUTLIER -80.35 -36.64 33.8 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 110.403 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . 0.496 HD11 ' CE1' ' A' ' 32' ' ' TYR . 2.4 mt -47.83 -45.19 29.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 109.335 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 23.7 mmmt -67.91 -26.84 66.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.304 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 108' ' ' ALA . . . . . 0.462 ' N ' ' O ' ' A' ' 105' ' ' THR . . . -77.3 -42.19 37.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.418 1.074 . . . . 0.0 109.328 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . 0.413 ' O ' ' CG2' ' A' ' 113' ' ' ILE . . . -78.72 -18.27 54.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.268 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 110' ' ' MET . . . . . 0.417 ' SD ' ' CD2' ' A' ' 22' ' ' LEU . 4.7 mmm -85.84 5.13 34.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 111.025 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 111' ' ' GLN . . . . . 0.457 ' CB ' ' HD3' ' A' ' 112' ' ' PRO . 3.6 tp60 -78.93 -54.77 1.02 Allowed Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 110.28 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 112' ' ' PRO . . . . . 0.457 ' HD3' ' CB ' ' A' ' 111' ' ' GLN . 18.4 Cg_endo -75.0 -59.19 0.04 OUTLIER 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.434 1.755 . . . . 0.0 110.98 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 113' ' ' ILE . . . . . 0.413 ' CG2' ' O ' ' A' ' 109' ' ' ALA . 6.1 tp -52.85 -34.42 20.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.14 . . . . 0.0 109.285 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . -75.43 -9.81 84.5 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.512 1.133 . . . . 0.0 111.048 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 115' ' ' LYS . . . . . 0.51 ' O ' ' CB ' ' A' ' 119' ' ' ASN . 0.0 OUTLIER -69.97 -58.86 3.36 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.524 0.779 . . . . 0.0 109.292 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . 0.438 ' O ' ' CB ' ' A' ' 120' ' ' CYS . . . -64.85 -8.45 15.35 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.458 1.099 . . . . 0.0 109.298 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 117' ' ' CYS . . . . . 0.507 ' O ' ' CG ' ' A' ' 121' ' ' HIS . 0.8 OUTLIER -74.23 -63.57 1.2 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.463 1.102 . . . . 0.0 108.318 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . -82.83 -28.45 38.15 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.487 1.117 . . . . 0.0 111.025 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 119' ' ' ASN . . . . . 0.51 ' CB ' ' O ' ' A' ' 115' ' ' LYS . 24.8 t30 -66.55 -51.04 60.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.548 0.793 . . . . 0.0 109.296 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 120' ' ' CYS . . . . . 0.505 ' SG ' ' CHD' ' A' ' 130' ' ' HEM . 11.1 t -66.04 -12.49 55.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.125 . . . . 0.0 108.355 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 121' ' ' HIS . . . . . 0.564 ' CE1' ' C1B' ' A' ' 130' ' ' HEM . 48.5 m170 -85.32 -69.91 0.62 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 109.637 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 122' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.99 -26.44 36.81 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 110.299 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 123' ' ' ASN . . . . . 0.417 ' CG ' ' O ' ' A' ' 119' ' ' ASN . 6.0 m-20 -82.02 -46.42 13.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 124' ' ' PHE . . . . . 0.486 ' HB3' ' CD1' ' A' ' 75' ' ' ILE . 3.6 m-85 -137.31 68.4 1.42 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 111.023 179.937 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 125' ' ' ARG . . . . . 0.528 ' N ' ' O ' ' A' ' 121' ' ' HIS . 0.7 OUTLIER 177.91 87.09 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.527 1.142 . . . . 0.0 110.21 -179.972 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 126' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -89.49 75.99 7.5 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.301 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.69 129.37 41.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -141.78 91.71 2.39 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.474 1.109 . . . . 0.0 110.28 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 129' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.019 0 O-C-N 124.576 1.172 . . . . 0.0 110.95 179.986 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 130' ' ' HEM . . . . . 0.564 ' C1B' ' CE1' ' A' ' 121' ' ' HIS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLN . . . . . . . . . . . . . 31.3 mt-30 . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.276 -0.268 . . . . 0.0 110.276 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.9 mp0 -44.9 -59.12 2.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.519 1.137 . . . . 0.0 110.322 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -120.17 88.88 3.02 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.737 HD11 ' HG2' ' A' ' 56' ' ' PRO . 0.5 OUTLIER -124.12 -50.59 1.8 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 109.272 -179.945 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 5' ' ' VAL . . . . . 0.687 ' H ' HD23 ' A' ' 4' ' ' LEU . 7.5 p -50.63 -32.95 11.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.318 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 85.6 m-20 -81.61 -50.71 9.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LYS . . . . . 0.471 ' HG3' ' N ' ' A' ' 8' ' ' THR . 0.0 OUTLIER -44.74 -37.85 4.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 109.306 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.471 ' N ' ' HG3' ' A' ' 7' ' ' LYS . 4.9 t -78.89 -45.46 20.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.409 1.068 . . . . 0.0 110.42 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 7.6 mm-40 -53.5 -47.83 69.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.243 -179.933 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.553 ' HD2' HD12 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -64.84 -40.62 95.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 109.279 179.96 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.553 HD12 ' HD2' ' A' ' 10' ' ' LYS . 0.9 OUTLIER -58.17 -48.45 80.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 1.152 . . . . 0.0 109.279 -179.949 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.573 ' HA ' ' ND2' ' A' ' 15' ' ' ASN . 36.3 tpp -75.75 -32.37 59.96 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.511 1.132 . . . . 0.0 111.02 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 21.7 tttt -70.93 -25.85 62.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 109.284 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -66.53 -30.11 70.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ASN . . . . . 0.573 ' ND2' ' HA ' ' A' ' 12' ' ' MET . 80.4 m-20 -49.42 -40.83 37.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.299 179.945 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -81.85 -31.22 33.06 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.531 1.144 . . . . 0.0 111.022 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.454 ' CZ ' ' HB3' ' A' ' 17' ' ' ARG . 4.2 mtm105 -65.11 -36.66 85.0 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.456 0.739 . . . . 0.0 110.255 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ASN . . . . . 0.472 ' CB ' ' HG2' ' A' ' 43' ' ' GLN . 3.4 p30 -81.16 -33.36 33.16 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.474 1.109 . . . . 0.0 109.336 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' MET . . . . . 0.461 ' O ' ' N ' ' A' ' 23' ' ' GLY . 2.7 ttt -73.41 -10.56 59.87 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.551 1.157 . . . . 0.0 111.022 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.3 ttp -39.47 -61.68 0.77 Allowed 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.438 1.086 . . . . 0.0 111.041 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.916 HG13 ' HE3' ' A' ' 30' ' ' LYS . 78.8 t -62.87 -48.05 89.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 109.318 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.94 ' O ' HD12 ' A' ' 22' ' ' LEU . 1.2 tp -52.39 -27.3 15.18 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.48 1.113 . . . . 0.0 109.343 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.461 ' N ' ' O ' ' A' ' 19' ' ' MET . . . -77.5 -60.08 2.91 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.499 1.125 . . . . 0.0 111.02 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.798 ' HB1' ' HB2' ' A' ' 29' ' ' GLU . . . -41.21 -54.89 2.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 0.726 . . . . 0.0 109.303 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.67 HD11 ' HA ' ' A' ' 22' ' ' LEU . 3.2 pt -59.24 -46.81 91.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.533 1.145 . . . . 0.0 109.304 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -53.95 -45.95 71.45 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.57 1.169 . . . . 0.0 109.354 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -70.04 -46.76 64.33 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.482 1.114 . . . . 0.0 109.338 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 133.52 45.85 0.11 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.493 1.121 . . . . 0.0 111.057 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' GLU . . . . . 0.798 ' HB2' ' HB1' ' A' ' 24' ' ' ALA . 11.6 mm-40 -119.53 146.48 45.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 0.759 . . . . 0.0 110.273 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.916 ' HE3' HG13 ' A' ' 21' ' ' VAL . 0.0 OUTLIER 55.92 145.43 0.04 OUTLIER Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 0.0 109.337 -179.947 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 31' ' ' PRO . . . . . 0.426 ' O ' ' O ' ' A' ' 32' ' ' TYR . 18.1 Cg_endo -75.06 49.78 2.36 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.546 1.814 . . . . 0.0 110.973 -179.937 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' TYR . . . . . 0.813 ' CE1' HD11 ' A' ' 106' ' ' LEU . 21.5 t80 54.7 163.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 111.002 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' ASP . . . . . 0.531 ' O ' ' CB ' ' A' ' 34' ' ' GLN . 0.8 OUTLIER -131.0 -59.53 0.99 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.558 1.161 . . . . 0.0 109.312 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 34' ' ' GLN . . . . . 0.595 ' HB2' ' CE2' ' A' ' 32' ' ' TYR . 1.6 tt0 89.76 -52.95 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 110.375 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -71.85 -28.98 63.92 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.6 1.187 . . . . 0.0 109.279 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -73.83 -33.79 64.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.275 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.573 ' O ' ' N ' ' A' ' 41' ' ' LEU . 3.3 t -80.24 -38.5 18.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.145 . . . . 0.0 109.344 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' ASP . . . . . 0.403 ' O ' ' HB3' ' A' ' 41' ' ' LEU . 0.2 OUTLIER -39.39 -56.23 1.62 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.44 1.087 . . . . 0.0 109.284 179.973 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.53 -60.35 3.84 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.137 . . . . 0.0 109.311 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -51.39 -19.69 1.46 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.428 1.08 . . . . 0.0 109.263 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' LEU . . . . . 0.863 HD23 ' HE2' ' A' ' 97' ' ' LYS . 8.9 tp -75.43 -63.07 1.36 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -59.13 -15.45 14.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.095 . . . . 0.0 109.238 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' GLN . . . . . 0.472 ' HG2' ' CB ' ' A' ' 18' ' ' ASN . 0.0 OUTLIER -70.77 -26.52 63.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 110.276 -179.962 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 44' ' ' PHE . . . . . 0.53 ' CD2' ' HA ' ' A' ' 41' ' ' LEU . 48.2 m-85 -69.73 -32.52 71.12 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 0.0 111.032 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' ASP . . . . . 0.458 ' O ' ' N ' ' A' ' 48' ' ' ALA . 3.7 t0 -73.59 -63.44 1.2 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 0.0 109.315 179.932 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -44.31 -55.77 4.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.25 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.4 t -57.28 -24.82 57.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.135 . . . . 0.0 110.491 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.761 ' HB1' HD12 ' A' ' 86' ' ' ILE . . . -95.58 21.28 8.47 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.512 1.133 . . . . 0.0 109.286 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 33.8 mmtp -129.97 -0.63 4.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 46.0 m-20 -134.37 1.82 3.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.579 ' N ' ' CD ' ' A' ' 52' ' ' PRO . 8.8 mt -81.24 -47.73 1.09 Allowed Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 0.0 109.288 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 52' ' ' PRO . . . . . 0.579 ' CD ' ' N ' ' A' ' 51' ' ' LEU . 18.6 Cg_endo -74.88 64.61 5.94 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.484 1.781 . . . . 0.0 111.015 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 53' ' ' LYS . . . . . 0.426 ' HD2' ' N ' ' A' ' 54' ' ' LEU . 0.0 OUTLIER -166.99 -40.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.56 1.163 . . . . 0.0 109.34 179.942 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 54' ' ' LEU . . . . . 0.586 HD21 ' HB2' ' A' ' 4' ' ' LEU . 0.5 OUTLIER -88.08 59.83 5.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.137 . . . . 0.0 109.296 179.952 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 55' ' ' PHE . . . . . 0.452 ' N ' ' HD3' ' A' ' 56' ' ' PRO . 27.6 m-85 -141.72 61.07 12.4 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 111.014 179.926 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 56' ' ' PRO . . . . . 0.737 ' HG2' HD11 ' A' ' 4' ' ' LEU . 18.4 Cg_endo -74.98 175.21 11.53 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.494 1.786 . . . . 0.0 111.008 179.937 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.422 ' O ' ' CG ' ' A' ' 57' ' ' ASP . 7.5 t70 -85.71 9.62 15.82 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.414 1.072 . . . . 0.0 109.307 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -97.61 -1.19 44.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 109.968 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 59' ' ' VAL . . . . . 0.671 ' O ' HG13 ' A' ' 59' ' ' VAL . 9.2 p -141.1 56.81 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.105 . . . . 0.0 109.321 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 60' ' ' LYS . . . . . 0.587 ' HD3' ' CE3' ' A' ' 76' ' ' TRP . 13.6 ttpp -122.18 -84.4 0.66 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.561 1.163 . . . . 0.0 109.274 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 61' ' ' GLY . . . . . 0.643 ' O ' HD23 ' A' ' 62' ' ' LEU . . . 174.03 159.77 21.06 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.512 1.132 . . . . 0.0 110.996 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 62' ' ' LEU . . . . . 0.644 ' O ' HD12 ' A' ' 62' ' ' LEU . 0.3 OUTLIER 93.33 9.83 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 0.78 . . . . 0.0 109.332 -179.955 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 63' ' ' LYS . . . . . 0.528 ' N ' ' CD ' ' A' ' 64' ' ' PRO . 0.0 OUTLIER 162.08 -51.06 0.0 OUTLIER Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 64' ' ' PRO . . . . . 0.528 ' CD ' ' N ' ' A' ' 63' ' ' LYS . 18.3 Cg_endo -75.04 -5.08 16.32 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.509 1.794 . . . . 0.0 110.999 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 65' ' ' PHE . . . . . 0.524 ' CD1' ' C ' ' A' ' 65' ' ' PHE . 3.9 p90 -57.09 145.24 31.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 111.023 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 62.4 m-20 -123.54 11.6 9.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.315 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 75.6 m 46.7 55.35 7.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.974 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -165.56 -52.44 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.539 1.15 . . . . 0.0 109.292 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 69' ' ' TYR . . . . . 0.461 ' CE2' ' O ' ' A' ' 60' ' ' LYS . 32.4 p90 -49.26 166.29 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.603 1.189 . . . . 0.0 110.983 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 70' ' ' SER . . . . . 0.478 ' O ' ' CAD' ' A' ' 130' ' ' HEM . 0.2 OUTLIER -146.05 69.5 1.21 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.943 -179.965 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 88.1 p -142.46 106.22 4.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.406 1.066 . . . . 0.0 110.04 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 72' ' ' SER . . . . . 0.431 ' O ' HD12 ' A' ' 75' ' ' ILE . 1.2 t -50.98 149.22 6.66 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 110.014 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 73' ' ' PRO . . . . . 0.458 ' HA ' ' CE3' ' A' ' 76' ' ' TRP . 18.6 Cg_endo -74.99 0.56 8.76 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.582 1.833 . . . . 0.0 111.013 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 74' ' ' LYS . . . . . 0.467 ' CE ' ' HG3' ' A' ' 78' ' ' GLU . 3.1 tmtt? -80.77 -1.51 43.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.64 HD11 ' HB3' ' A' ' 124' ' ' PHE . 36.6 mt -79.5 -22.38 12.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.489 1.118 . . . . 0.0 109.311 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 76' ' ' TRP . . . . . 0.587 ' CE3' ' HD3' ' A' ' 60' ' ' LYS . 15.1 m-90 -82.84 -28.63 30.03 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 77' ' ' ALA . . . . . . . . . . . . . . . -84.15 -49.54 8.76 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.547 1.155 . . . . 0.0 109.312 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 78' ' ' GLU . . . . . 0.501 ' O ' ' N ' ' A' ' 82' ' ' PHE . 4.1 mm-40 -81.66 13.66 3.02 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 110.31 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 79' ' ' ARG . . . . . 0.547 ' CZ ' ' HB3' ' A' ' 79' ' ' ARG . 0.0 OUTLIER -36.53 -39.46 0.2 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.153 . . . . 0.0 110.26 -179.971 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -66.21 -65.34 0.69 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.562 1.164 . . . . 0.0 109.293 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.88 -30.7 66.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.6 1.188 . . . . 0.0 109.337 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 82' ' ' PHE . . . . . 0.783 ' O ' HG23 ' A' ' 86' ' ' ILE . 16.5 t80 -59.39 -47.11 86.7 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.555 1.159 . . . . 0.0 110.994 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 83' ' ' ASP . . . . . 0.446 ' O ' ' N ' ' A' ' 87' ' ' ALA . 2.2 t70 -67.07 -59.96 3.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 36.5 m -46.86 -22.52 0.32 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.475 1.109 . . . . 0.0 110.354 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 85' ' ' GLU . . . . . 0.418 ' N ' ' C ' ' A' ' 83' ' ' ASP . 3.3 mm-40 -79.16 -49.22 12.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.563 1.164 . . . . 0.0 110.26 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 86' ' ' ILE . . . . . 0.848 HG22 ' CBC' ' A' ' 130' ' ' HEM . 0.7 OUTLIER -81.22 -7.41 10.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.464 1.103 . . . . 0.0 109.328 179.942 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 87' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' A' ' 83' ' ' ASP . . . -73.61 -54.42 8.2 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.434 1.084 . . . . 0.0 109.266 -179.935 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 58.5 t0 -63.33 -35.17 79.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.584 1.178 . . . . 0.0 109.325 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 89' ' ' PHE . . . . . 0.535 ' CZ ' HMC2 ' A' ' 130' ' ' HEM . 77.3 t80 -51.35 -34.04 32.18 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.459 1.099 . . . . 0.0 110.982 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 90' ' ' ALA . . . . . 0.451 ' O ' HG12 ' A' ' 93' ' ' VAL . . . -79.79 -24.18 41.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 109.282 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 27.5 mmmt -80.43 -32.21 37.41 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.558 1.161 . . . . 0.0 109.281 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -63.73 -39.75 95.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.473 1.108 . . . . 0.0 109.339 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 93' ' ' VAL . . . . . 0.838 HG21 ' O ' ' A' ' 41' ' ' LEU . 7.3 p -70.87 -44.36 76.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.334 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 94' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -50.04 -40.75 45.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 109.281 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . -80.31 -34.13 30.13 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.502 1.126 . . . . 0.0 111.015 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 96' ' ' ALA . . . . . 0.437 ' O ' ' N ' ' A' ' 100' ' ' ILE . . . -61.9 -31.09 71.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 0.764 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 97' ' ' LYS . . . . . 0.863 ' HE2' HD23 ' A' ' 41' ' ' LEU . 0.0 OUTLIER -52.0 -52.75 48.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.385 1.053 . . . . 0.0 109.262 179.958 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -79.55 -38.18 21.59 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.501 1.126 . . . . 0.0 110.987 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 99' ' ' LYS . . . . . 0.416 ' HZ3' ' N ' ' A' ' 99' ' ' LYS . 0.0 OUTLIER -60.99 -64.42 0.96 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 0.742 . . . . 0.0 109.321 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 100' ' ' ILE . . . . . 0.936 HD11 ' CD2' ' A' ' 106' ' ' LEU . 0.3 OUTLIER -39.27 147.26 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 101' ' ' LYS . . . . . 0.472 ' N ' HG21 ' A' ' 105' ' ' THR . 0.1 OUTLIER -171.5 -40.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 3.1 t70 -132.4 -161.74 1.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 109.271 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 103' ' ' VAL . . . . . 0.934 ' HA ' HD12 ' A' ' 106' ' ' LEU . 40.0 t -89.04 -47.5 15.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 104' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -53.08 -29.62 31.36 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.429 1.081 . . . . 0.0 109.275 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 105' ' ' THR . . . . . 0.481 ' CG2' ' HA ' ' A' ' 100' ' ' ILE . 0.7 OUTLIER -80.35 -36.64 33.8 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 110.403 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 106' ' ' LEU . . . . . 0.936 ' CD2' HD11 ' A' ' 100' ' ' ILE . 2.4 mt -47.83 -45.19 29.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 109.335 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 23.7 mmmt -67.91 -26.84 66.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.304 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 108' ' ' ALA . . . . . 0.462 ' N ' ' O ' ' A' ' 105' ' ' THR . . . -77.3 -42.19 37.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.418 1.074 . . . . 0.0 109.328 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 109' ' ' ALA . . . . . 0.812 ' O ' HG22 ' A' ' 113' ' ' ILE . . . -78.72 -18.27 54.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.268 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 110' ' ' MET . . . . . 0.94 ' SD ' HD21 ' A' ' 22' ' ' LEU . 4.7 mmm -85.84 5.13 34.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 111.025 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 111' ' ' GLN . . . . . 0.457 ' HG3' ' N ' ' A' ' 112' ' ' PRO . 0.0 OUTLIER -78.93 -54.77 1.02 Allowed Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 110.28 -179.941 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 112' ' ' PRO . . . . . 0.47 ' HD2' ' O ' ' A' ' 109' ' ' ALA . 18.4 Cg_endo -75.0 -59.19 0.04 OUTLIER 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.434 1.755 . . . . 0.0 110.98 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 113' ' ' ILE . . . . . 0.812 HG22 ' O ' ' A' ' 109' ' ' ALA . 6.1 tp -52.85 -34.42 20.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.14 . . . . 0.0 109.285 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . -75.43 -9.81 84.5 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.512 1.133 . . . . 0.0 111.048 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 115' ' ' LYS . . . . . 0.51 ' O ' ' CB ' ' A' ' 119' ' ' ASN . 0.0 OUTLIER -69.97 -58.86 3.36 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.524 0.779 . . . . 0.0 109.292 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 116' ' ' ALA . . . . . 0.54 ' HB1' HBC2 ' A' ' 130' ' ' HEM . . . -64.85 -8.45 15.35 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.458 1.099 . . . . 0.0 109.298 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 117' ' ' CYS . . . . . 0.507 ' O ' ' CG ' ' A' ' 121' ' ' HIS . 0.8 OUTLIER -74.23 -63.57 1.2 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.463 1.102 . . . . 0.0 108.318 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . -82.83 -28.45 38.15 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.487 1.117 . . . . 0.0 111.025 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 119' ' ' ASN . . . . . 0.51 ' CB ' ' O ' ' A' ' 115' ' ' LYS . 24.8 t30 -66.55 -51.04 60.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.548 0.793 . . . . 0.0 109.296 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 120' ' ' CYS . . . . . 0.745 ' SG ' ' HHD' ' A' ' 130' ' ' HEM . 11.1 t -66.04 -12.49 55.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.125 . . . . 0.0 108.355 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 121' ' ' HIS . . . . . 0.564 ' CE1' ' C1B' ' A' ' 130' ' ' HEM . 48.5 m170 -85.32 -69.91 0.62 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 109.637 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 122' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.99 -26.44 36.81 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 110.299 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 123' ' ' ASN . . . . . 0.417 ' CG ' ' O ' ' A' ' 119' ' ' ASN . 6.0 m-20 -82.02 -46.42 13.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 124' ' ' PHE . . . . . 0.64 ' HB3' HD11 ' A' ' 75' ' ' ILE . 3.6 m-85 -137.31 68.4 1.42 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 111.023 179.937 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 125' ' ' ARG . . . . . 0.528 ' N ' ' O ' ' A' ' 121' ' ' HIS . 0.7 OUTLIER 177.91 87.09 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.527 1.142 . . . . 0.0 110.21 -179.972 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 126' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -89.49 75.99 7.5 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.301 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.69 129.37 41.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -141.78 91.71 2.39 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.474 1.109 . . . . 0.0 110.28 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 129' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.019 0 O-C-N 124.576 1.172 . . . . 0.0 110.95 179.986 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 130' ' ' HEM . . . . . 0.848 ' CBC' HG22 ' A' ' 86' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLN . . . . . . . . . . . . . 31.3 mt-30 . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.276 -0.268 . . . . 0.0 110.276 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.9 mp0 -44.9 -59.12 2.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.519 1.137 . . . . 0.0 110.322 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -120.17 88.88 3.02 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.737 HD11 ' HG2' ' A' ' 56' ' ' PRO . 0.5 OUTLIER -124.12 -50.59 1.8 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 109.272 -179.945 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . 0.687 ' H ' HD23 ' A' ' 4' ' ' LEU . 7.5 p -50.63 -32.95 11.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.318 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 85.6 m-20 -81.61 -50.71 9.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . 0.471 ' HG3' ' N ' ' A' ' 8' ' ' THR . 0.0 OUTLIER -44.74 -37.85 4.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 109.306 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.471 ' N ' ' HG3' ' A' ' 7' ' ' LYS . 4.9 t -78.89 -45.46 20.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.409 1.068 . . . . 0.0 110.42 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 7.6 mm-40 -53.5 -47.83 69.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.243 -179.933 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.553 ' HD2' HD12 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -64.84 -40.62 95.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 109.279 179.96 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.553 HD12 ' HD2' ' A' ' 10' ' ' LYS . 0.9 OUTLIER -58.17 -48.45 80.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 1.152 . . . . 0.0 109.279 -179.949 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.535 ' HG2' ' C4D' ' A' ' 130' ' ' HEM . 36.3 tpp -75.75 -32.37 59.96 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.511 1.132 . . . . 0.0 111.02 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 21.7 tttt -70.93 -25.85 62.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 109.284 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -66.53 -30.11 70.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . 0.586 HD21 HG21 ' A' ' 47' ' ' THR . 29.7 m120 -49.42 -40.83 37.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.299 179.945 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -81.85 -31.22 33.06 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.531 1.144 . . . . 0.0 111.022 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.454 ' CZ ' ' HB3' ' A' ' 17' ' ' ARG . 4.2 mtm105 -65.11 -36.66 85.0 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.456 0.739 . . . . 0.0 110.255 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . 0.472 ' CB ' ' HG2' ' A' ' 43' ' ' GLN . 3.4 p30 -81.16 -33.36 33.16 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.474 1.109 . . . . 0.0 109.336 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . 0.461 ' O ' ' N ' ' A' ' 23' ' ' GLY . 2.7 ttt -73.41 -10.56 59.87 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.551 1.157 . . . . 0.0 111.022 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.3 ttp -39.47 -61.68 0.77 Allowed 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.438 1.086 . . . . 0.0 111.041 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.916 HG13 ' HE3' ' A' ' 30' ' ' LYS . 78.8 t -62.87 -48.05 89.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 109.318 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.94 ' O ' HD12 ' A' ' 22' ' ' LEU . 1.2 tp -52.39 -27.3 15.18 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.48 1.113 . . . . 0.0 109.343 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.461 ' N ' ' O ' ' A' ' 19' ' ' MET . . . -77.5 -60.08 2.91 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.499 1.125 . . . . 0.0 111.02 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.798 ' HB1' ' HB2' ' A' ' 29' ' ' GLU . . . -41.21 -54.89 2.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 0.726 . . . . 0.0 109.303 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.67 HD11 ' HA ' ' A' ' 22' ' ' LEU . 3.2 pt -59.24 -46.81 91.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.533 1.145 . . . . 0.0 109.304 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -53.95 -45.95 71.45 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.57 1.169 . . . . 0.0 109.354 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -70.04 -46.76 64.33 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.482 1.114 . . . . 0.0 109.338 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 133.52 45.85 0.11 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.493 1.121 . . . . 0.0 111.057 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . 0.798 ' HB2' ' HB1' ' A' ' 24' ' ' ALA . 11.6 mm-40 -119.53 146.48 45.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 0.759 . . . . 0.0 110.273 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.916 ' HE3' HG13 ' A' ' 21' ' ' VAL . 0.0 OUTLIER 55.92 145.43 0.04 OUTLIER Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 0.0 109.337 -179.947 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' PRO . . . . . 0.426 ' O ' ' O ' ' A' ' 32' ' ' TYR . 18.1 Cg_endo -75.06 49.78 2.36 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.546 1.814 . . . . 0.0 110.973 -179.937 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' TYR . . . . . 0.813 ' CE1' HD11 ' A' ' 106' ' ' LEU . 21.5 t80 54.7 163.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 111.002 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . 0.531 ' O ' ' CB ' ' A' ' 34' ' ' GLN . 0.8 OUTLIER -131.0 -59.53 0.99 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.558 1.161 . . . . 0.0 109.312 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' GLN . . . . . 0.595 ' HB2' ' CE2' ' A' ' 32' ' ' TYR . 1.6 tt0 89.76 -52.95 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 110.375 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -71.85 -28.98 63.92 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.6 1.187 . . . . 0.0 109.279 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -73.83 -33.79 64.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.275 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.573 ' O ' ' N ' ' A' ' 41' ' ' LEU . 3.3 t -80.24 -38.5 18.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.145 . . . . 0.0 109.344 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . 0.403 ' O ' ' HB3' ' A' ' 41' ' ' LEU . 0.2 OUTLIER -39.39 -56.23 1.62 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.44 1.087 . . . . 0.0 109.284 179.973 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.53 -60.35 3.84 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.137 . . . . 0.0 109.311 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -51.39 -19.69 1.46 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.428 1.08 . . . . 0.0 109.263 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' LEU . . . . . 0.863 HD23 ' HE2' ' A' ' 97' ' ' LYS . 8.9 tp -75.43 -63.07 1.36 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -59.13 -15.45 14.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.095 . . . . 0.0 109.238 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' GLN . . . . . 0.472 ' HG2' ' CB ' ' A' ' 18' ' ' ASN . 0.0 OUTLIER -70.77 -26.52 63.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 110.276 -179.962 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' PHE . . . . . 0.53 ' CD2' ' HA ' ' A' ' 41' ' ' LEU . 48.2 m-85 -69.73 -32.52 71.12 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 0.0 111.032 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . 0.458 ' O ' ' N ' ' A' ' 48' ' ' ALA . 3.7 t0 -73.59 -63.44 1.2 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.107 . . . . 0.0 109.315 179.932 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -44.31 -55.77 4.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 110.25 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . 0.586 HG21 HD21 ' A' ' 15' ' ' ASN . 2.4 t -57.28 -24.82 57.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.135 . . . . 0.0 110.491 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.761 ' HB1' HD12 ' A' ' 86' ' ' ILE . . . -95.58 21.28 8.47 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.512 1.133 . . . . 0.0 109.286 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' LYS . . . . . . . . . . . . . 33.8 mmtp -129.97 -0.63 4.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 46.0 m-20 -134.37 1.82 3.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.579 ' N ' ' CD ' ' A' ' 52' ' ' PRO . 8.8 mt -81.24 -47.73 1.09 Allowed Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 0.0 109.288 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' PRO . . . . . 0.579 ' CD ' ' N ' ' A' ' 51' ' ' LEU . 18.6 Cg_endo -74.88 64.61 5.94 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.484 1.781 . . . . 0.0 111.015 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . 0.426 ' HD2' ' N ' ' A' ' 54' ' ' LEU . 0.0 OUTLIER -166.99 -40.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.56 1.163 . . . . 0.0 109.34 179.942 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' LEU . . . . . 0.586 HD21 ' HB2' ' A' ' 4' ' ' LEU . 0.5 OUTLIER -88.08 59.83 5.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.137 . . . . 0.0 109.296 179.952 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' PHE . . . . . 0.452 ' N ' ' HD3' ' A' ' 56' ' ' PRO . 27.6 m-85 -141.72 61.07 12.4 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 111.014 179.926 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' PRO . . . . . 0.737 ' HG2' HD11 ' A' ' 4' ' ' LEU . 18.4 Cg_endo -74.98 175.21 11.53 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.494 1.786 . . . . 0.0 111.008 179.937 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.422 ' CG ' ' O ' ' A' ' 57' ' ' ASP . 7.5 t70 -85.71 9.62 15.82 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.414 1.072 . . . . 0.0 109.307 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -97.61 -1.19 44.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 109.968 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' VAL . . . . . 0.671 HG13 ' O ' ' A' ' 59' ' ' VAL . 9.2 p -141.1 56.81 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.105 . . . . 0.0 109.321 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . 0.587 ' HD3' ' CE3' ' A' ' 76' ' ' TRP . 13.6 ttpp -122.18 -84.4 0.66 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.561 1.163 . . . . 0.0 109.274 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' GLY . . . . . 0.643 ' O ' HD23 ' A' ' 62' ' ' LEU . . . 174.03 159.77 21.06 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.512 1.132 . . . . 0.0 110.996 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . 0.644 ' O ' HD12 ' A' ' 62' ' ' LEU . 0.3 OUTLIER 93.33 9.83 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 0.78 . . . . 0.0 109.332 -179.955 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' LYS . . . . . 0.528 ' N ' ' CD ' ' A' ' 64' ' ' PRO . 0.0 OUTLIER 162.08 -51.06 0.0 OUTLIER Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' PRO . . . . . 0.528 ' CD ' ' N ' ' A' ' 63' ' ' LYS . 18.3 Cg_endo -75.04 -5.08 16.32 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.509 1.794 . . . . 0.0 110.999 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . 0.524 ' C ' ' CD1' ' A' ' 65' ' ' PHE . 3.9 p90 -57.09 145.24 31.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 111.023 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 62.4 m-20 -123.54 11.6 9.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.315 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 75.6 m 46.7 55.35 7.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.974 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -165.56 -52.44 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.539 1.15 . . . . 0.0 109.292 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' TYR . . . . . 0.461 ' CE2' ' O ' ' A' ' 60' ' ' LYS . 32.4 p90 -49.26 166.29 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.603 1.189 . . . . 0.0 110.983 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' SER . . . . . 0.478 ' O ' ' CAD' ' A' ' 130' ' ' HEM . 0.2 OUTLIER -146.05 69.5 1.21 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.943 -179.965 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 88.1 p -142.46 106.22 4.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.406 1.066 . . . . 0.0 110.04 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . 0.431 ' O ' HD12 ' A' ' 75' ' ' ILE . 1.2 t -50.98 149.22 6.66 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 110.014 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' PRO . . . . . 0.458 ' HA ' ' CE3' ' A' ' 76' ' ' TRP . 18.6 Cg_endo -74.99 0.56 8.76 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.582 1.833 . . . . 0.0 111.013 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' LYS . . . . . 0.467 ' CE ' ' HG3' ' A' ' 78' ' ' GLU . 3.1 tmtt? -80.77 -1.51 43.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.64 HD11 ' HB3' ' A' ' 124' ' ' PHE . 36.6 mt -79.5 -22.38 12.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.489 1.118 . . . . 0.0 109.311 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' TRP . . . . . 0.587 ' CE3' ' HD3' ' A' ' 60' ' ' LYS . 15.1 m-90 -82.84 -28.63 30.03 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.987 -1.116 . . . . 0.0 107.987 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' ALA . . . . . . . . . . . . . . . -84.15 -49.54 8.76 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.547 1.155 . . . . 0.0 109.312 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' GLU . . . . . 0.501 ' O ' ' N ' ' A' ' 82' ' ' PHE . 4.1 mm-40 -81.66 13.66 3.02 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 110.31 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' ARG . . . . . 0.547 ' HB3' ' CZ ' ' A' ' 79' ' ' ARG . 0.0 OUTLIER -36.53 -39.46 0.2 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.153 . . . . 0.0 110.26 -179.971 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' ALA . . . . . . . . . . . . . . . -66.21 -65.34 0.69 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.562 1.164 . . . . 0.0 109.293 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.88 -30.7 66.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.6 1.188 . . . . 0.0 109.337 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' PHE . . . . . 0.783 ' O ' HG23 ' A' ' 86' ' ' ILE . 16.5 t80 -59.39 -47.11 86.7 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.555 1.159 . . . . 0.0 110.994 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' ASP . . . . . 0.446 ' O ' ' N ' ' A' ' 87' ' ' ALA . 2.2 t70 -67.07 -59.96 3.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 36.5 m -46.86 -22.52 0.32 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.475 1.109 . . . . 0.0 110.354 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' GLU . . . . . 0.418 ' N ' ' C ' ' A' ' 83' ' ' ASP . 3.3 mm-40 -79.16 -49.22 12.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.563 1.164 . . . . 0.0 110.26 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' ILE . . . . . 0.848 HG22 ' CBC' ' A' ' 130' ' ' HEM . 0.7 OUTLIER -81.22 -7.41 10.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.464 1.103 . . . . 0.0 109.328 179.942 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' A' ' 83' ' ' ASP . . . -73.61 -54.42 8.2 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.434 1.084 . . . . 0.0 109.266 -179.935 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 58.5 t0 -63.33 -35.17 79.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.584 1.178 . . . . 0.0 109.325 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' PHE . . . . . 0.535 ' CZ ' HMC2 ' A' ' 130' ' ' HEM . 77.3 t80 -51.35 -34.04 32.18 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.459 1.099 . . . . 0.0 110.982 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' ALA . . . . . 0.451 ' O ' HG12 ' A' ' 93' ' ' VAL . . . -79.79 -24.18 41.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 109.282 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 27.5 mmmt -80.43 -32.21 37.41 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.558 1.161 . . . . 0.0 109.281 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -63.73 -39.75 95.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.473 1.108 . . . . 0.0 109.339 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' VAL . . . . . 0.838 HG21 ' O ' ' A' ' 41' ' ' LEU . 7.3 p -70.87 -44.36 76.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.334 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 94' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -50.04 -40.75 45.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 109.281 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . -80.31 -34.13 30.13 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.502 1.126 . . . . 0.0 111.015 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . 0.437 ' O ' ' N ' ' A' ' 100' ' ' ILE . . . -61.9 -31.09 71.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 0.764 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . 0.863 ' HE2' HD23 ' A' ' 41' ' ' LEU . 0.0 OUTLIER -52.0 -52.75 48.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.385 1.053 . . . . 0.0 109.262 179.958 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 98' ' ' GLY . . . . . . . . . . . . . . . -79.55 -38.18 21.59 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.501 1.126 . . . . 0.0 110.987 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 99' ' ' LYS . . . . . 0.416 ' HZ3' ' N ' ' A' ' 99' ' ' LYS . 0.0 OUTLIER -60.99 -64.42 0.96 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 0.742 . . . . 0.0 109.321 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 100' ' ' ILE . . . . . 0.936 HD11 ' CD2' ' A' ' 106' ' ' LEU . 0.3 OUTLIER -39.27 147.26 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 101' ' ' LYS . . . . . 0.472 ' N ' HG21 ' A' ' 105' ' ' THR . 0.1 OUTLIER -171.5 -40.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 3.1 t70 -132.4 -161.74 1.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 109.271 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 103' ' ' VAL . . . . . 0.934 ' HA ' HD12 ' A' ' 106' ' ' LEU . 40.0 t -89.04 -47.5 15.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 104' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -53.08 -29.62 31.36 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.429 1.081 . . . . 0.0 109.275 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 105' ' ' THR . . . . . 0.481 ' CG2' ' HA ' ' A' ' 100' ' ' ILE . 0.7 OUTLIER -80.35 -36.64 33.8 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 110.403 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . 0.936 ' CD2' HD11 ' A' ' 100' ' ' ILE . 2.4 mt -47.83 -45.19 29.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 109.335 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 23.7 mmmt -67.91 -26.84 66.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.304 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 108' ' ' ALA . . . . . 0.462 ' N ' ' O ' ' A' ' 105' ' ' THR . . . -77.3 -42.19 37.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.418 1.074 . . . . 0.0 109.328 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . 0.812 ' O ' HG22 ' A' ' 113' ' ' ILE . . . -78.72 -18.27 54.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.268 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 110' ' ' MET . . . . . 0.94 ' SD ' HD21 ' A' ' 22' ' ' LEU . 4.7 mmm -85.84 5.13 34.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 111.025 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 111' ' ' GLN . . . . . 0.457 ' HG3' ' N ' ' A' ' 112' ' ' PRO . 3.6 tp60 -78.93 -54.77 1.02 Allowed Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 110.28 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 112' ' ' PRO . . . . . 0.47 ' HD2' ' O ' ' A' ' 109' ' ' ALA . 18.4 Cg_endo -75.0 -59.19 0.04 OUTLIER 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.434 1.755 . . . . 0.0 110.98 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 113' ' ' ILE . . . . . 0.812 HG22 ' O ' ' A' ' 109' ' ' ALA . 6.1 tp -52.85 -34.42 20.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.14 . . . . 0.0 109.285 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . -75.43 -9.81 84.5 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.512 1.133 . . . . 0.0 111.048 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 115' ' ' LYS . . . . . 0.51 ' O ' ' CB ' ' A' ' 119' ' ' ASN . 0.0 OUTLIER -69.97 -58.86 3.36 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.524 0.779 . . . . 0.0 109.292 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . 0.54 ' HB1' HBC2 ' A' ' 130' ' ' HEM . . . -64.85 -8.45 15.35 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.458 1.099 . . . . 0.0 109.298 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 117' ' ' CYS . . . . . 0.507 ' O ' ' CG ' ' A' ' 121' ' ' HIS . 0.8 OUTLIER -74.23 -63.57 1.2 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.463 1.102 . . . . 0.0 108.318 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . -82.83 -28.45 38.15 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.487 1.117 . . . . 0.0 111.025 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 119' ' ' ASN . . . . . 0.51 ' CB ' ' O ' ' A' ' 115' ' ' LYS . 24.8 t30 -66.55 -51.04 60.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.548 0.793 . . . . 0.0 109.296 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 120' ' ' CYS . . . . . 0.745 ' SG ' ' HHD' ' A' ' 130' ' ' HEM . 11.1 t -66.04 -12.49 55.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.125 . . . . 0.0 108.355 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 121' ' ' HIS . . . . . 0.564 ' CE1' ' C1B' ' A' ' 130' ' ' HEM . 48.5 m170 -85.32 -69.91 0.62 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 109.637 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 122' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.99 -26.44 36.81 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 110.299 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 123' ' ' ASN . . . . . 0.417 ' CG ' ' O ' ' A' ' 119' ' ' ASN . 6.0 m-20 -82.02 -46.42 13.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 124' ' ' PHE . . . . . 0.64 ' HB3' HD11 ' A' ' 75' ' ' ILE . 3.6 m-85 -137.31 68.4 1.42 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 111.023 179.937 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 125' ' ' ARG . . . . . 0.528 ' N ' ' O ' ' A' ' 121' ' ' HIS . 0.7 OUTLIER 177.91 87.09 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.527 1.142 . . . . 0.0 110.21 -179.972 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 126' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -89.49 75.99 7.5 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.301 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.69 129.37 41.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -141.78 91.71 2.39 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.474 1.109 . . . . 0.0 110.28 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 129' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.019 0 O-C-N 124.576 1.172 . . . . 0.0 110.95 179.986 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 130' ' ' HEM . . . . . 0.848 ' CBC' HG22 ' A' ' 86' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 stop_ save_